 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.03  16:38:28
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   EDIFF = 1e-5
   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
   POTIM = 0.2
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
 POTCAR:    PAW_PBE 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 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         = 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 Al_sv_GW 2Feb2008             :
 energy of atom  2       EATOM=-2216.7599
 kinetic energy error for atom=    0.0374 (will be added to EATOM!!)
  PAW_PBE P_GW 19Mar2012                :
 energy of atom  3       EATOM= -176.0430
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE O_GW 19Mar2012                :
 energy of atom  4       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  0.666  0.334  0.396-
   2  0.227  0.997  0.898-  82 1.73  57 1.73  98 1.74  46 1.74
   3  0.003  0.230  0.898-  89 1.73  58 1.73  92 1.74  53 1.74
   4  0.771  0.773  0.898-  62 1.73  80 1.73  97 1.74  44 1.74
   5  0.997  0.770  0.104-  90 1.73  69 1.73 105 1.74  45 1.74
   6  0.230  0.227  0.104-  74 1.73  67 1.73 108 1.74  54 1.74
   7  0.773  0.003  0.104-  81 1.73  73 1.73 104 1.74  38 1.74
   8  0.104  0.440  0.564-  77 1.73  59 1.73  94 1.74  41 1.74
   9  0.560  0.664  0.564-  78 1.73  60 1.73  95 1.74  42 1.74
  10  0.892  0.331  0.231-  83 1.73  56 1.73  47 1.74  99 1.74
  11  0.438  0.108  0.231-  85 1.73  64 1.73  49 1.74  96 1.74
  12  0.331  0.437  0.770-  66 1.73  87 1.73 102 1.74  40 1.74
  13  0.664  0.104  0.436- 106 1.73  70 1.73  91 1.74  43 1.76
  14  0.336  0.896  0.564-  86 1.73  61 1.73  93 1.74  51 1.74
  15  0.670  0.562  0.231-  88 1.73  63 1.73  55 1.74 100 1.74
  16  0.563  0.894  0.770-  68 1.73  75 1.73 107 1.74  50 1.74
  17  0.107  0.670  0.770-  72 1.73  76 1.73 101 1.74  39 1.74
  18  0.896  0.560  0.436- 109 1.73  65 1.73  84 1.73  52 1.76
  19  0.441  0.336  0.436- 103 1.73  71 1.73  79 1.73  48 1.76
  20  0.003  0.230  0.109-  74 1.52  56 1.52  92 1.53  38 1.53
  21  0.337  0.896  0.775-  57 1.52  75 1.52  93 1.53  39 1.53
  22  0.104  0.441  0.775-  58 1.52  76 1.52  94 1.53  40 1.53
  23  0.437  0.108  0.443-  61 1.52  79 1.52  96 1.52  43 1.54
  24  0.770  0.773  0.109-  81 1.52  63 1.52  97 1.53  45 1.53
  25  0.671  0.563  0.443-  60 1.52  84 1.52 100 1.52  48 1.54
  26  0.107  0.670  0.559-  86 1.52  65 1.52 101 1.53  41 1.53
  27  0.441  0.337  0.224-  88 1.52  67 1.52  49 1.53 103 1.53
  28  0.559  0.663  0.775-  62 1.52  87 1.52  95 1.53  50 1.53
  29  0.892  0.330  0.443-  59 1.52  91 1.52  99 1.52  52 1.54
  30  0.227  0.997  0.109-  90 1.52  64 1.52  98 1.53  54 1.53
  31  0.330  0.437  0.559-  77 1.52  71 1.52 102 1.53  42 1.53
  32  0.563  0.894  0.559-  78 1.52  70 1.52 107 1.53  51 1.53
  33  0.663  0.103  0.224-  85 1.52  73 1.52  47 1.53 106 1.53
  34  0.997  0.771  0.893-  72 1.52  80 1.52 105 1.53  46 1.53
  35  0.897  0.559  0.224-  83 1.52  69 1.52  55 1.53 109 1.53
  36  0.774  0.004  0.893-  68 1.52  89 1.52 104 1.53  44 1.53
  37  0.230  0.226  0.893-  66 1.52  82 1.52 108 1.53  53 1.53
  38  0.910  0.109  0.126-  20 1.53   7 1.74
  39  0.244  0.775  0.790-  21 1.53  17 1.74
  40  0.226  0.470  0.790-  22 1.53  12 1.74
  41  0.135  0.577  0.543-  26 1.53   8 1.74
  42  0.424  0.558  0.543-  31 1.53   9 1.74
  43  0.558  0.136  0.463-  23 1.54  13 1.76
  44  0.803  0.911  0.878-  36 1.53   4 1.74
  45  0.891  0.801  0.125-  24 1.53   5 1.74
  46  0.089  0.892  0.878-  34 1.53   2 1.74
  47  0.758  0.222  0.206-  33 1.53  10 1.74
  48  0.578  0.442  0.463-  25 1.54  19 1.76
  49  0.465  0.242  0.206-  27 1.53  11 1.74
  50  0.531  0.756  0.790-  28 1.53  16 1.74
  51  0.443  0.866  0.542-  32 1.53  14 1.74
  52  0.863  0.422  0.463-  29 1.54  18 1.76
  53  0.108  0.198  0.878-  37 1.53   3 1.74
  54  0.200  0.091  0.125-  30 1.53   6 1.74
  55  0.778  0.536  0.206-  35 1.53  15 1.74
  56  0.988  0.311  0.169-  20 1.52  10 1.73
  57  0.319  0.976  0.835-  21 1.52   2 1.73
  58  0.025  0.344  0.835-  22 1.52   3 1.73
  59  0.991  0.347  0.500-  29 1.52   8 1.73
  60  0.654  0.645  0.500-  25 1.52   9 1.73
  61  0.355  0.009  0.500-  23 1.52  14 1.73
  62  0.656  0.681  0.835-  28 1.52   4 1.73
  63  0.690  0.677  0.169-  24 1.52  15 1.73
  64  0.323  0.013  0.169-  30 1.52  11 1.73
  65  0.011  0.653  0.499-  26 1.52  18 1.73
  66  0.309  0.323  0.833-  37 1.52  12 1.73
  67  0.342  0.322  0.168-  27 1.52   6 1.73
  68  0.677  0.986  0.834-  36 1.52  16 1.73
  69  0.980  0.658  0.168-  35 1.52   5 1.73
  70  0.644  0.990  0.499-  32 1.52  13 1.73
  71  0.347  0.357  0.499-  31 1.52  19 1.73
  72  0.014  0.691  0.833-  34 1.52  17 1.73
  73  0.678  0.020  0.168-  33 1.52   7 1.73
  74  0.115  0.239  0.133-  20 1.52   6 1.73
  75  0.449  0.907  0.800-  21 1.52  16 1.73
  76  0.094  0.543  0.800-  22 1.52  17 1.73
  77  0.218  0.427  0.535-  31 1.52   8 1.73
  78  0.572  0.791  0.535-  32 1.52   9 1.73
  79  0.426  0.209  0.469-  23 1.52  19 1.73
  80  0.885  0.760  0.868-  34 1.52   4 1.73
  81  0.762  0.876  0.133-  24 1.52   7 1.73
  82  0.240  0.125  0.868-  37 1.52   2 1.73
  83  0.906  0.457  0.199-  35 1.52  10 1.73
  84  0.783  0.575  0.468-  25 1.52  18 1.73
  85  0.552  0.094  0.199-  33 1.52  11 1.73
  86  0.209  0.782  0.535-  26 1.52  14 1.73
  87  0.458  0.551  0.800-  28 1.52  12 1.73
  88  0.543  0.448  0.199-  27 1.52  15 1.73
  89  0.876  0.116  0.868-  36 1.52   3 1.73
  90  0.124  0.886  0.133-  30 1.52   5 1.73
  91  0.792  0.217  0.469-  29 1.52  13 1.74
  92  0.003  0.262  0.011-  20 1.53   3 1.74
  93  0.338  0.930  0.677-  21 1.53  14 1.74
  94  0.071  0.408  0.677-  22 1.53   8 1.74
  95  0.592  0.662  0.677-  28 1.53   9 1.74
  96  0.409  0.078  0.344-  23 1.52  11 1.74
  97  0.738  0.741  0.011-  24 1.53   4 1.74
  98  0.259  0.997  0.011-  30 1.53   2 1.74
  99  0.923  0.332  0.344-  29 1.52  10 1.74
 100  0.668  0.591  0.344-  25 1.52  15 1.74
 101  0.074  0.669  0.657-  26 1.53  17 1.74
 102  0.331  0.405  0.657-  31 1.53  12 1.74
 103  0.412  0.338  0.323-  27 1.53  19 1.73
 104  0.742  0.004  0.991-  36 1.53   7 1.74
 105  0.996  0.738  0.991-  34 1.53   5 1.74
 106  0.662  0.073  0.323-  33 1.53  13 1.73
 107  0.596  0.927  0.657-  32 1.53  16 1.74
 108  0.263  0.259  0.991-  37 1.53   6 1.74
 109  0.927  0.589  0.323-  35 1.53  18 1.73
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7820436399
 B/A-ratio  =     1.7320964875
 C/A-ratio  =     2.2727050871
 COS(alpha) =     0.0000072869
 COS(beta)  =     0.4399857504
 COS(gamma) =     0.8660254716
  
  Lattice vectors:
  
 A1 = ( -13.7820436385,   0.0001264813,  -0.0001529640)
 A2 = ( -20.6735027464,  11.9361015880,  -0.0009975342)
 A3 = ( -13.7815167078, -23.8705757035, -14.8783639993)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2447.7371

  direct lattice vectors                    reciprocal lattice vectors
    13.782043638 -0.000126481  0.000152964     0.072558564  0.041893048  0.000001462
    -6.891459108 11.935975107 -0.000844570     0.000000769  0.083780780  0.000006315
     0.000347647 -0.001121547 14.879747212    -0.000000746  0.000004325  0.067205443

  length of vectors
    13.782043640 13.782587243 14.879747258     0.083784084  0.083780780  0.067205443

  position of ions in fractional coordinates (direct lattice)
     0.666435839  0.333638390  0.395740062
     0.226659374  0.997269018  0.898173908
     0.002883751  0.229516446  0.898122464
     0.770707009  0.773496398  0.898138309
     0.997395787  0.770387424  0.103987720
     0.229757031  0.227084649  0.104061034
     0.773109873  0.002764428  0.104068856
     0.104188302  0.440209852  0.564435475
     0.559949275  0.663946476  0.564429099
     0.892110335  0.330570522  0.230661110
     0.438487963  0.107977908  0.230680231
     0.330722468  0.437213955  0.769729790
     0.663983062  0.104269473  0.436303413
     0.336267443  0.896239765  0.564422229
     0.669551398  0.561662140  0.230638876
     0.562947112  0.893621875  0.769879912
     0.106832502  0.669584062  0.769710314
     0.895862301  0.559711531  0.436243949
     0.440890642  0.336240376  0.436159337
     0.003138481  0.229909645  0.109311998
     0.337146438  0.896389118  0.775104648
     0.104176863  0.441042830  0.775157735
     0.437228178  0.107689285  0.443245011
     0.770363269  0.773434413  0.109318839
     0.670896863  0.563394671  0.443005361
     0.107186219  0.669841508  0.558802040
     0.440880157  0.337420208  0.224334938
     0.559244050  0.663250633  0.775090947
     0.892273188  0.329649461  0.443148010
     0.226777722  0.996995725  0.109322775
     0.330406644  0.436949384  0.558739371
     0.563388490  0.893623966  0.558875228
     0.662706106  0.103415132  0.224412123
     0.996631236  0.770650784  0.892965626
     0.896951137  0.559465689  0.224407948
     0.774300211  0.003628531  0.893007673
     0.229644521  0.226128856  0.893120464
     0.909538359  0.109145637  0.125550316
     0.244272781  0.774965296  0.789737822
     0.225589378  0.469594834  0.789797653
     0.135226389  0.576851514  0.542767216
     0.423530400  0.557920275  0.542566289
     0.558409988  0.135648943  0.463290912
     0.802898853  0.910878924  0.877659129
     0.891147982  0.800590889  0.125437554
     0.089364351  0.892017937  0.877613232
     0.757884917  0.222399107  0.205885767
     0.578159031  0.441858017  0.462942450
     0.464644950  0.242227511  0.205749340
     0.530675738  0.756098402  0.789745698
     0.442683231  0.866481088  0.542422720
     0.863381845  0.422288511  0.463117592
     0.108306244  0.197613914  0.877826448
     0.199629855  0.090633809  0.125454258
     0.777960575  0.535821970  0.206107069
     0.987698060  0.310670887  0.169167997
     0.319244465  0.975778279  0.834532379
     0.024757877  0.343792599  0.834598759
     0.991016251  0.346848529  0.500219140
     0.653839013  0.644942712  0.500180307
     0.355165868  0.009128887  0.500203654
     0.656490041  0.681134191  0.834564723
     0.689629633  0.677141615  0.169070431
     0.323002677  0.012505854  0.169162220
     0.010718952  0.653392881  0.498834149
     0.309107430  0.323283465  0.833468500
     0.342210279  0.322435362  0.167905998
     0.677022836  0.985881559  0.833502945
     0.980464429  0.658008383  0.167793665
     0.643991805  0.989885446  0.498992140
     0.346850023  0.356831349  0.498862965
     0.014440024  0.691232518  0.833353292
     0.677684636  0.019852778  0.167788273
     0.114661313  0.238859630  0.133018534
     0.448954528  0.906749745  0.800079428
     0.093859066  0.542547180  0.800021642
     0.218493106  0.427169735  0.535073805
     0.572436491  0.791063411  0.535318697
     0.426381242  0.208838527  0.468827947
     0.884679541  0.760116087  0.868110391
     0.761507497  0.876016466  0.133178002
     0.240057577  0.124644286  0.868274565
     0.905822799  0.457416214  0.198698585
     0.783277603  0.575040041  0.468410930
     0.551660270  0.094318582  0.198864377
     0.209278112  0.781702036  0.535080952
     0.457784260  0.551403641  0.799949649
     0.542807401  0.448463784  0.198698520
     0.875665191  0.115543495  0.868007965
     0.124199774  0.885532402  0.133097862
     0.791604247  0.217294776  0.468591662
     0.002566051  0.262058035  0.011000228
     0.337957800  0.929823740  0.677017011
     0.070709826  0.408327402  0.677059274
     0.592001336  0.662458896  0.677019139
     0.409314942  0.077692247  0.344394748
     0.738149000  0.740836150  0.010997107
     0.259473815  0.997425878  0.011022092
     0.922652932  0.332076873  0.344366156
     0.668358200  0.591317419  0.344249677
     0.073809697  0.669087425  0.656857178
     0.331274943  0.404618354  0.656871534
     0.411539159  0.338217596  0.323451209
     0.741646561  0.003976669  0.991058810
     0.996425153  0.737664156  0.991000535
     0.662005104  0.073181513  0.323495202
     0.595644264  0.926791687  0.657014902
     0.262785892  0.258967655  0.991131420
     0.927451676  0.588856717  0.323490774

  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)
     0.072558564  0.041893048  0.000001462     1.000000000  0.000000000 -0.000000000
     0.000000769  0.083780780  0.000006315    -0.000000000  1.000000000  0.000000000
    -0.000000746  0.000004325  0.067205443     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083784084  0.083780780  0.067205443

  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=    500
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 635040
   max r-space proj   IRMAX =   2699   max aug-charges    IRDMAX=   9765
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  180
   support grid    NGXF=   168 NGYF=  168 NGZF=  180
   ions per type =               1  18  18  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.13, 10.13, 10.06 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.27, 20.26, 20.11 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.  27.53 27.53 29.72*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1139.6 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  0     # 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
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.31E+47 mass=  -0.434E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55 26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  19.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     739.0000    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 =  0.50E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.00     timestep for ELM

  volume/ion in A,a.u.               =      22.46       151.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.098250  2.075392 16.410722  1.206154
  Thomas-Fermi vector in A             =   2.234625
 
 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
   U (eV)           for each species LDAUU =   0.0  0.0  0.0  0.0
   J (eV)           for each species LDAUJ =   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          130
 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 :     2447.74
      direct lattice vectors                 reciprocal lattice vectors
    13.782043638 -0.000126481  0.000152964     0.072558564  0.041893048  0.000001462
    -6.891459108 11.935975107 -0.000844570     0.000000769  0.083780780  0.000006315
     0.000347647 -0.001121547 14.879747212    -0.000000746  0.000004325  0.067205443

  length of vectors
    13.782043640 13.782587243 14.879747258     0.083784084  0.083780780  0.067205443


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2448.19
      direct lattice vectors                 reciprocal lattice vectors
    13.782950997 -0.000299799  0.000202624     0.072554314  0.041890974  0.000002233
    -6.892063802 11.936914206 -0.001163637     0.000001822  0.083774797  0.000008380
     0.000401416 -0.001488469 14.880454174    -0.000000988  0.000005981  0.067202251

  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) 
   0.66643584  0.33363839  0.39574006
   0.22665937  0.99726902  0.89817391
   0.00288375  0.22951645  0.89812246
   0.77070701  0.77349640  0.89813831
   0.99739579  0.77038742  0.10398772
   0.22975703  0.22708465  0.10406103
   0.77310987  0.00276443  0.10406886
   0.10418830  0.44020985  0.56443547
   0.55994928  0.66394648  0.56442910
   0.89211033  0.33057052  0.23066111
   0.43848796  0.10797791  0.23068023
   0.33072247  0.43721396  0.76972979
   0.66398306  0.10426947  0.43630341
   0.33626744  0.89623976  0.56442223
   0.66955140  0.56166214  0.23063888
   0.56294711  0.89362187  0.76987991
   0.10683250  0.66958406  0.76971031
   0.89586230  0.55971153  0.43624395
   0.44089064  0.33624038  0.43615934
   0.00313848  0.22990964  0.10931200
   0.33714644  0.89638912  0.77510465
   0.10417686  0.44104283  0.77515774
   0.43722818  0.10768929  0.44324501
   0.77036327  0.77343441  0.10931884
   0.67089686  0.56339467  0.44300536
   0.10718622  0.66984151  0.55880204
   0.44088016  0.33742021  0.22433494
   0.55924405  0.66325063  0.77509095
   0.89227319  0.32964946  0.44314801
   0.22677772  0.99699573  0.10932277
   0.33040664  0.43694938  0.55873937
   0.56338849  0.89362397  0.55887523
   0.66270611  0.10341513  0.22441212
   0.99663124  0.77065078  0.89296563
   0.89695114  0.55946569  0.22440795
   0.77430021  0.00362853  0.89300767
   0.22964452  0.22612886  0.89312046
   0.90953836  0.10914564  0.12555032
   0.24427278  0.77496530  0.78973782
   0.22558938  0.46959483  0.78979765
   0.13522639  0.57685151  0.54276722
   0.42353040  0.55792028  0.54256629
   0.55840999  0.13564894  0.46329091
   0.80289885  0.91087892  0.87765913
   0.89114798  0.80059089  0.12543755
   0.08936435  0.89201794  0.87761323
   0.75788492  0.22239911  0.20588577
   0.57815903  0.44185802  0.46294245
   0.46464495  0.24222751  0.20574934
   0.53067574  0.75609840  0.78974570
   0.44268323  0.86648109  0.54242272
   0.86338184  0.42228851  0.46311759
   0.10830624  0.19761391  0.87782645
   0.19962986  0.09063381  0.12545426
   0.77796058  0.53582197  0.20610707
   0.98769806  0.31067089  0.16916800
   0.31924447  0.97577828  0.83453238
   0.02475788  0.34379260  0.83459876
   0.99101625  0.34684853  0.50021914
   0.65383901  0.64494271  0.50018031
   0.35516587  0.00912889  0.50020365
   0.65649004  0.68113419  0.83456472
   0.68962963  0.67714162  0.16907043
   0.32300268  0.01250585  0.16916222
   0.01071895  0.65339288  0.49883415
   0.30910743  0.32328346  0.83346850
   0.34221028  0.32243536  0.16790600
   0.67702284  0.98588156  0.83350294
   0.98046443  0.65800838  0.16779366
   0.64399180  0.98988545  0.49899214
   0.34685002  0.35683135  0.49886297
   0.01444002  0.69123252  0.83335329
   0.67768464  0.01985278  0.16778827
   0.11466131  0.23885963  0.13301853
   0.44895453  0.90674975  0.80007943
   0.09385907  0.54254718  0.80002164
   0.21849311  0.42716974  0.53507380
   0.57243649  0.79106341  0.53531870
   0.42638124  0.20883853  0.46882795
   0.88467954  0.76011609  0.86811039
   0.76150750  0.87601647  0.13317800
   0.24005758  0.12464429  0.86827456
   0.90582280  0.45741621  0.19869859
   0.78327760  0.57504004  0.46841093
   0.55166027  0.09431858  0.19886438
   0.20927811  0.78170204  0.53508095
   0.45778426  0.55140364  0.79994965
   0.54280740  0.44846378  0.19869852
   0.87566519  0.11554349  0.86800797
   0.12419977  0.88553240  0.13309786
   0.79160425  0.21729478  0.46859166
   0.00256605  0.26205804  0.01100023
   0.33795780  0.92982374  0.67701701
   0.07070983  0.40832740  0.67705927
   0.59200134  0.66245890  0.67701914
   0.40931494  0.07769225  0.34439475
   0.73814900  0.74083615  0.01099711
   0.25947382  0.99742588  0.01102209
   0.92265293  0.33207687  0.34436616
   0.66835820  0.59131742  0.34424968
   0.07380970  0.66908743  0.65685718
   0.33127494  0.40461835  0.65687153
   0.41153916  0.33821760  0.32345121
   0.74164656  0.00397667  0.99105881
   0.99642515  0.73766416  0.99100053
   0.66200510  0.07318151  0.32349520
   0.59564426  0.92679169  0.65701490
   0.26278589  0.25896766  0.99113142
   0.92745168  0.58885672  0.32349077
 
 position of ions in cartesian coordinates  (Angst):
   6.88573007  3.98177138  5.88833225
  -3.74849702 11.90234216 13.36379311
  -1.54164699  2.73849493 13.36364182
   5.29171106  9.23132897 13.36353562
   8.43709498  9.19508234  1.54681290
   1.60161303  2.71033094  1.54824523
  10.63601924  0.03278164  1.54863419
  -1.59756425  5.25368762  8.39830133
   3.14188158  7.92414475  8.39808722
  10.01707052  3.94530999  3.43203627
   5.29921510  1.28850744  3.43243940
   1.54525699  5.21766977 11.45306603
   8.43262640  1.24398452  6.49209799
  -1.54175090 10.69681997  8.39775459
   5.35719510  6.70364197  3.43147622
   1.60047070 10.66531379 11.45494986
  -3.14177338  7.99126192 11.45254573
   8.48973585  6.68010032  6.49086400
   3.75933889  4.01281182  6.48972414
  -1.54112023  2.74407280  1.62634120
  -1.53059256 10.69836624 11.53265574
  -1.60338908  5.26339369 11.53379459
   5.28391561  1.28482421  6.59534965
   5.28712657  9.23147385  1.62610131
   5.36387251  6.72408306  6.59143458
  -3.13874594  7.99457128  8.31428376
   3.75098998  4.02713184  3.33782963
   3.13703074  7.91560301 11.53268274
  10.02573629  3.93407789  6.59378843
  -3.74525681 11.89996486  1.62588791
   1.54265421  5.21474853  8.31358210
   1.60646603 10.66557535  8.31525356
   8.42084134  1.23402493  3.33920969
   8.42501726  9.19734102 13.28660436
   8.50636282  6.67740340  3.33879823
  10.64674387  0.04221057 13.28784381
   1.60692353  2.69803767 13.28925088
  11.78316831  1.30250376  1.86820391
  -1.97378896  9.24904986 11.75048200
  -0.12683637  5.60415792 11.75162733
  -2.11146394  6.88465947  8.07577247
   1.99241831  6.65866044  8.07284281
   6.76137274  1.61851218  6.89362251
   4.78860729 10.87114228 13.05869949
   6.76464462  9.55557952  1.86593925
  -4.91537666 10.64610831 13.05792334
   8.91262022  2.65422343  3.06345626
   4.92332747  5.27341395  6.88818189
   4.73452751  2.89093202  3.06136466
   2.10344951  9.02381885 11.75065894
   0.12994920 10.34163236  8.07044886
   8.98914326  5.03979655  6.89084811
   0.13113835  2.35771653 13.06168531
   2.12675180  1.08163694  1.86668163
   7.02936306  6.39522814  3.06648755
  11.47158085  3.70784532  2.51706574
  -2.32440483 11.64588890 12.41685556
  -2.02772835  4.10256073 12.41833198
  11.26811065  4.13928905  7.44299301
   4.56681538  7.69737648  7.44211184
   4.83217404  0.10835624  7.44295055
   4.35405610  8.12898171 12.41763726
   4.83807072  8.08206862  2.51525886
   4.36551222  0.14903898  2.51712992
  -4.35492785  7.79832034  7.42197584
   2.03252707  3.85772952 12.40157484
   2.49436526  3.84834886  2.49817884
   2.53688559 11.76643730 12.40158403
   8.97822402  7.85365948  2.49632156
   2.05394156 11.81460694  7.42413939
   2.32138693  4.25852673  7.42270650
  -4.56429788  8.24959766 12.39950473
   9.20312295  0.23668837  2.49673399
  -0.06577791  2.85085891  1.97909796
  -0.06103975 10.82198828 11.90428250
  -2.44509383  6.47492050 11.90367593
   0.06764478  5.09805958  7.96143560
   2.43794965  9.44144039  7.96482634
   4.43736570  2.49211172  6.97593018
   6.95468491  9.07164118 12.91675652
   4.45814420 10.45586505  1.98103163
   2.44980485  1.48674692 12.91963748
   9.33189329  5.45937112  2.95633696
   6.83246403  6.86303920  6.96947038
   6.95308240  1.12549144  2.95905638
  -2.50260153  9.32974946  7.96124112
   2.50950510  6.58058505 11.90265288
   4.39049454  5.35256106  2.95628802
  11.27249436  1.37804001 12.91577546
  -4.39083736 10.56952772  1.97973364
   9.41260911  2.59299937  6.97246304
  -1.77059298  3.12790552  0.16345967
  -1.74985778 11.09755097 10.07310837
  -1.83921030  4.87301740 10.07413680
   3.59391522  7.90625871 10.07340470
   5.10590317  0.92689470  5.12450379
   5.06776352  8.84249615  0.16312139
  -3.29763638 11.90520528  0.16320324
  10.42766850  3.96315837  5.12394202
   5.13642174  7.05747937  5.12195100
  -3.59351181  7.98546482  9.77331497
   1.77746324  4.82873599  9.77379133
   3.34115036  4.03654199  4.81264953
  10.19434475  0.04626010 14.74681465
   8.64953710  8.80350352 14.74536685
   8.61956828  0.87304618  4.81356629
   1.82247664 11.06135030  9.77552403
   1.83740619  3.08988665 14.74760647
   8.72420995  7.02809900  4.81310547
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   81813

 maximum and minimum number of plane-waves per node :      2053     2039

 maximum number of plane-waves:     81813
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      42207.50 KBytes
  max/ min on nodes  :       1549.03        907.77


 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    56013. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6818. kBytes
   fftplans  :       1699. kBytes
   grid      :       6692. kBytes
   one-center:        484. kBytes
   wavefun   :      10320. kBytes
 
     INWAV:  cpu time      2.9180: real time      2.9675
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

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


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


 Maximum index for non-local projection operator          389
 Maximum index for augmentation-charges          483 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.132
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0039: real time      0.0039


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




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


    POTLOK:  cpu time      0.5062: real time      0.5083
    SETDIJ:  cpu time      1.6273: real time      1.6315
    TRIAL :  cpu time      1.8471: real time      1.8569
    CORREC:  cpu time      2.4312: real time      2.4389
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      6.5561: real time      6.5967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1002975E+04  ( 0.8276176E-08)
 number of electron     738.9999672 magnetization       1.0000000
 augmentation part      143.2321031 magnetization      -0.0490157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.20850193
  Ewald energy   TEWEN  =     -1589.84088777
  -Hartree energ DENC   =    -60602.37219899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.90086181
  PAW double counting   =     78884.34333839   -84548.10666193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.52479192
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97479618 eV

  energy without entropy =    -1002.97479618  energy(sigma->0) =    -1002.97479618


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




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


    POTLOK:  cpu time      0.4277: real time      0.4291
    SETDIJ:  cpu time      1.6212: real time      1.6258
    TRIAL :  cpu time      1.9536: real time      1.9601
    CORREC:  cpu time      2.5313: real time      2.5386
    EDDIAG:  cpu time      0.4820: real time      0.4840
    CHARGE:  cpu time      0.1621: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.1793: real time      7.2015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7099879E-07  ( 0.7445157E-08)
 number of electron     738.9999672 magnetization       1.0000000
 augmentation part      143.2321048 magnetization      -0.0490157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.20850193
  Ewald energy   TEWEN  =     -1589.84088777
  -Hartree energ DENC   =    -60602.37216655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.90085970
  PAW double counting   =     78884.34329482   -84548.10671827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.52472242
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97479625 eV

  energy without entropy =    -1002.97479625  energy(sigma->0) =    -1002.97479625


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


  average scaling for gradient   0.8316


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5065       2-105.7656       3-105.7666       4-105.7679       5-105.7176
       6-105.7163       7-105.7168       8-105.8185       9-105.8151      10-105.7575
      11-105.7582      12-105.7934      13-105.9042      14-105.8111      15-105.7609
      16-105.7942      17-105.7942      18-105.9114      19-105.9120      20 -84.8733
      21 -84.9508      22 -84.9512      23 -85.0940      24 -84.8756      25 -85.1005
      26 -84.9698      27 -84.8813      28 -84.9490      29 -85.0977      30 -84.8739
      31 -84.9679      32 -84.9643      33 -84.8806      34 -84.9181      35 -84.8789
      36 -84.9176      37 -84.9155      38-125.1790      39-125.2555      40-125.2565
      41-125.2771      42-125.2730      43-125.5256      44-125.2215      45-125.1828
      46-125.2215      47-125.1636      48-125.5328      49-125.1624      50-125.2569
      51-125.2695      52-125.5334      53-125.2198      54-125.1817      55-125.1613
      56-125.0872      57-125.1829      58-125.1844      59-125.2731      60-125.2737
      61-125.2635      62-125.1833      63-125.0893      64-125.0894      65-125.2054
      66-125.1652      67-125.0798      68-125.1669      69-125.0815      70-125.1972
      71-125.2008      72-125.1667      73-125.0804      74-125.1267      75-125.2058
      76-125.2051      77-125.2278      78-125.2250      79-125.3461      80-125.1732
      81-125.1285      82-125.1700      83-125.1262      84-125.3507      85-125.1309
      86-125.2315      87-125.1996      88-125.1345      89-125.1737      90-125.1244
      91-125.3420      92-125.1647      93-125.2426      94-125.2398      95-125.2384
      96-125.3267      97-125.1687      98-125.1664      99-125.3280     100-125.3316
     101-125.2455     102-125.2409     103-125.2400     104-125.1869     105-125.1869
     106-125.2364     107-125.2392     108-125.1830     109-125.2334
 
 
 
 E-fermi :   0.7092     XC(G=0):  -6.2612     alpha+bet : -5.9017

 Fermi energy:         0.7091836800

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7520      1.00000
      2    -106.7374      1.00000
      3    -106.7367      1.00000
      4    -106.7295      1.00000
      5    -106.6431      1.00000
      6    -106.6399      1.00000
      7    -106.6360      1.00000
      8    -106.6188      1.00000
      9    -106.6181      1.00000
     10    -106.6176      1.00000
     11    -106.5921      1.00000
     12    -106.5911      1.00000
     13    -106.5900      1.00000
     14    -106.5852      1.00000
     15    -106.5825      1.00000
     16    -106.5819      1.00000
     17    -106.5403      1.00000
     18    -106.5397      1.00000
     19    -106.5391      1.00000
     20     -69.6931      1.00000
     21     -69.6915      1.00000
     22     -69.6449      1.00000
     23     -66.4803      1.00000
     24     -66.4799      1.00000
     25     -66.4728      1.00000
     26     -66.4673      1.00000
     27     -66.4668      1.00000
     28     -66.4594      1.00000
     29     -66.4524      1.00000
     30     -66.4516      1.00000
     31     -66.4443      1.00000
     32     -66.3840      1.00000
     33     -66.3809      1.00000
     34     -66.3772      1.00000
     35     -66.3722      1.00000
     36     -66.3690      1.00000
     37     -66.3651      1.00000
     38     -66.3603      1.00000
     39     -66.3602      1.00000
     40     -66.3597      1.00000
     41     -66.3591      1.00000
     42     -66.3569      1.00000
     43     -66.3526      1.00000
     44     -66.3489      1.00000
     45     -66.3487      1.00000
     46     -66.3482      1.00000
     47     -66.3349      1.00000
     48     -66.3344      1.00000
     49     -66.3337      1.00000
     50     -66.3333      1.00000
     51     -66.3325      1.00000
     52     -66.3311      1.00000
     53     -66.3282      1.00000
     54     -66.3253      1.00000
     55     -66.3248      1.00000
     56     -66.3223      1.00000
     57     -66.3212      1.00000
     58     -66.3200      1.00000
     59     -66.3155      1.00000
     60     -66.3128      1.00000
     61     -66.3119      1.00000
     62     -66.3085      1.00000
     63     -66.3069      1.00000
     64     -66.3064      1.00000
     65     -66.3003      1.00000
     66     -66.2977      1.00000
     67     -66.2973      1.00000
     68     -66.2816      1.00000
     69     -66.2811      1.00000
     70     -66.2802      1.00000
     71     -66.2702      1.00000
     72     -66.2694      1.00000
     73     -66.2692      1.00000
     74     -66.2588      1.00000
     75     -66.2581      1.00000
     76     -66.2575      1.00000
     77     -24.4324      1.00000
     78     -24.3491      1.00000
     79     -24.3468      1.00000
     80     -24.3197      1.00000
     81     -24.2606      1.00000
     82     -24.2523      1.00000
     83     -24.2502      1.00000
     84     -24.1952      1.00000
     85     -24.1929      1.00000
     86     -24.1722      1.00000
     87     -24.1599      1.00000
     88     -24.1593      1.00000
     89     -24.1377      1.00000
     90     -24.1288      1.00000
     91     -24.1267      1.00000
     92     -24.0849      1.00000
     93     -24.0840      1.00000
     94     -24.0743      1.00000
     95     -22.1521      1.00000
     96     -22.1502      1.00000
     97     -22.1265      1.00000
     98     -22.0942      1.00000
     99     -22.0933      1.00000
    100     -22.0515      1.00000
    101     -22.0314      1.00000
    102     -22.0308      1.00000
    103     -22.0150      1.00000
    104     -22.0104      1.00000
    105     -22.0096      1.00000
    106     -21.9464      1.00000
    107     -21.9455      1.00000
    108     -21.9003      1.00000
    109     -21.8999      1.00000
    110     -21.8783      1.00000
    111     -21.8589      1.00000
    112     -21.8234      1.00000
    113     -21.8002      1.00000
    114     -21.7981      1.00000
    115     -21.7640      1.00000
    116     -21.7411      1.00000
    117     -21.7394      1.00000
    118     -21.7311      1.00000
    119     -21.7303      1.00000
    120     -21.7291      1.00000
    121     -21.7209      1.00000
    122     -21.7026      1.00000
    123     -21.6961      1.00000
    124     -21.6903      1.00000
    125     -21.6895      1.00000
    126     -21.6862      1.00000
    127     -21.6845      1.00000
    128     -21.6813      1.00000
    129     -21.6777      1.00000
    130     -21.6774      1.00000
    131     -21.6721      1.00000
    132     -21.6706      1.00000
    133     -21.6637      1.00000
    134     -21.6620      1.00000
    135     -21.6616      1.00000
    136     -21.6486      1.00000
    137     -21.6433      1.00000
    138     -21.6329      1.00000
    139     -21.6270      1.00000
    140     -21.6255      1.00000
    141     -21.6136      1.00000
    142     -21.6116      1.00000
    143     -21.6069      1.00000
    144     -21.6009      1.00000
    145     -21.6006      1.00000
    146     -21.5936      1.00000
    147     -21.5930      1.00000
    148     -21.5924      1.00000
    149     -12.5808      1.00000
    150     -12.1310      1.00000
    151     -12.0696      1.00000
    152     -11.8982      1.00000
    153     -11.8961      1.00000
    154     -11.8521      1.00000
    155     -11.8509      1.00000
    156     -11.5985      1.00000
    157     -11.5973      1.00000
    158     -11.3951      1.00000
    159     -11.3423      1.00000
    160     -11.3410      1.00000
    161     -11.3344      1.00000
    162     -11.3000      1.00000
    163     -11.2999      1.00000
    164     -11.2651      1.00000
    165     -11.2548      1.00000
    166     -11.2541      1.00000
    167     -10.1892      1.00000
    168     -10.0238      1.00000
    169     -10.0227      1.00000
    170      -9.9601      1.00000
    171      -9.9567      1.00000
    172      -9.9564      1.00000
    173      -9.9006      1.00000
    174      -9.7344      1.00000
    175      -9.7333      1.00000
    176      -9.5578      1.00000
    177      -9.5556      1.00000
    178      -9.1327      1.00000
    179      -9.1307      1.00000
    180      -9.1184      1.00000
    181      -9.1177      1.00000
    182      -9.0423      1.00000
    183      -8.9857      1.00000
    184      -8.9715      1.00000
    185      -8.9684      1.00000
    186      -8.9061      1.00000
    187      -8.8909      1.00000
    188      -8.8905      1.00000
    189      -8.8143      1.00000
    190      -8.8136      1.00000
    191      -8.7722      1.00000
    192      -8.7721      1.00000
    193      -8.7619      1.00000
    194      -8.7344      1.00000
    195      -8.7328      1.00000
    196      -8.7114      1.00000
    197      -8.7088      1.00000
    198      -8.7085      1.00000
    199      -8.5889      1.00000
    200      -8.5451      1.00000
    201      -8.5425      1.00000
    202      -8.5420      1.00000
    203      -8.5283      1.00000
    204      -8.5198      1.00000
    205      -8.4977      1.00000
    206      -8.4970      1.00000
    207      -8.4513      1.00000
    208      -8.4374      1.00000
    209      -8.4294      1.00000
    210      -8.4275      1.00000
    211      -8.4044      1.00000
    212      -8.4032      1.00000
    213      -8.3577      1.00000
    214      -8.2111      1.00000
    215      -8.2082      1.00000
    216      -8.1422      1.00000
    217      -8.1419      1.00000
    218      -8.1196      1.00000
    219      -8.0441      1.00000
    220      -7.9496      1.00000
    221      -6.6253      1.00000
    222      -6.4726      1.00000
    223      -6.4689      1.00000
    224      -6.4239      1.00000
    225      -6.3930      1.00000
    226      -6.3517      1.00000
    227      -6.3501      1.00000
    228      -6.3376      1.00000
    229      -6.3372      1.00000
    230      -6.3087      1.00000
    231      -6.2971      1.00000
    232      -6.2779      1.00000
    233      -6.2771      1.00000
    234      -6.2187      1.00000
    235      -6.2052      1.00000
    236      -6.2028      1.00000
    237      -6.1820      1.00000
    238      -6.1816      1.00000
    239      -6.1530      1.00000
    240      -6.1193      1.00000
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    242      -6.0585      1.00000
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    263      -5.3199      1.00000
    264      -5.2293      1.00000
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    274      -5.1045      1.00000
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    288      -4.9944      1.00000
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    291      -4.9632      1.00000
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    295      -4.9384      1.00000
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    300      -4.8778      1.00000
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    304      -4.8204      1.00000
    305      -4.8015      1.00000
    306      -4.7657      1.00000
    307      -4.7653      1.00000
    308      -4.7472      1.00000
    309      -4.7466      1.00000
    310      -4.6690      1.00000
    311      -4.1011      1.00000
    312      -4.0972      1.00000
    313      -4.0254      1.00000
    314      -3.9905      1.00000
    315      -3.9890      1.00000
    316      -3.9493      1.00000
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    370       0.4710      1.00000
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    486       9.1032      0.00000
    487       9.1439      0.00000
    488       9.1698      0.00000
    489       9.2085      0.00000
    490       9.2302      0.00000
    491       9.2787      0.00000
    492       9.3077      0.00000
    493       9.3409      0.00000
    494       9.4100      0.00000
    495       9.4214      0.00000
    496       9.4847      0.00000
    497       9.4983      0.00000
    498       9.6083      0.00000
    499       9.6484      0.00000
    500       9.8306      0.00000
 Fermi energy:         0.7091836800

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8486      1.00000
      2    -106.7374      1.00000
      3    -106.7367      1.00000
      4    -106.7295      1.00000
      5    -106.6431      1.00000
      6    -106.6399      1.00000
      7    -106.6360      1.00000
      8    -106.6188      1.00000
      9    -106.6181      1.00000
     10    -106.6176      1.00000
     11    -106.5921      1.00000
     12    -106.5911      1.00000
     13    -106.5900      1.00000
     14    -106.5852      1.00000
     15    -106.5825      1.00000
     16    -106.5819      1.00000
     17    -106.5403      1.00000
     18    -106.5397      1.00000
     19    -106.5391      1.00000
     20     -69.7706      1.00000
     21     -69.7700      1.00000
     22     -69.7167      1.00000
     23     -66.4804      1.00000
     24     -66.4799      1.00000
     25     -66.4728      1.00000
     26     -66.4674      1.00000
     27     -66.4669      1.00000
     28     -66.4595      1.00000
     29     -66.4523      1.00000
     30     -66.4515      1.00000
     31     -66.4442      1.00000
     32     -66.3840      1.00000
     33     -66.3809      1.00000
     34     -66.3771      1.00000
     35     -66.3722      1.00000
     36     -66.3690      1.00000
     37     -66.3651      1.00000
     38     -66.3603      1.00000
     39     -66.3602      1.00000
     40     -66.3597      1.00000
     41     -66.3591      1.00000
     42     -66.3569      1.00000
     43     -66.3525      1.00000
     44     -66.3489      1.00000
     45     -66.3487      1.00000
     46     -66.3482      1.00000
     47     -66.3349      1.00000
     48     -66.3344      1.00000
     49     -66.3337      1.00000
     50     -66.3333      1.00000
     51     -66.3325      1.00000
     52     -66.3311      1.00000
     53     -66.3282      1.00000
     54     -66.3253      1.00000
     55     -66.3249      1.00000
     56     -66.3223      1.00000
     57     -66.3212      1.00000
     58     -66.3200      1.00000
     59     -66.3155      1.00000
     60     -66.3128      1.00000
     61     -66.3119      1.00000
     62     -66.3085      1.00000
     63     -66.3069      1.00000
     64     -66.3064      1.00000
     65     -66.3003      1.00000
     66     -66.2977      1.00000
     67     -66.2973      1.00000
     68     -66.2816      1.00000
     69     -66.2811      1.00000
     70     -66.2802      1.00000
     71     -66.2702      1.00000
     72     -66.2694      1.00000
     73     -66.2692      1.00000
     74     -66.2588      1.00000
     75     -66.2581      1.00000
     76     -66.2575      1.00000
     77     -24.4222      1.00000
     78     -24.3359      1.00000
     79     -24.3337      1.00000
     80     -24.3164      1.00000
     81     -24.2597      1.00000
     82     -24.2515      1.00000
     83     -24.2495      1.00000
     84     -24.1943      1.00000
     85     -24.1920      1.00000
     86     -24.1694      1.00000
     87     -24.1593      1.00000
     88     -24.1589      1.00000
     89     -24.1359      1.00000
     90     -24.1253      1.00000
     91     -24.1233      1.00000
     92     -24.0838      1.00000
     93     -24.0830      1.00000
     94     -24.0728      1.00000
     95     -22.1299      1.00000
     96     -22.1279      1.00000
     97     -22.1147      1.00000
     98     -22.0921      1.00000
     99     -22.0913      1.00000
    100     -22.0492      1.00000
    101     -22.0304      1.00000
    102     -22.0298      1.00000
    103     -22.0130      1.00000
    104     -22.0045      1.00000
    105     -22.0037      1.00000
    106     -21.9393      1.00000
    107     -21.9384      1.00000
    108     -21.8975      1.00000
    109     -21.8971      1.00000
    110     -21.8562      1.00000
    111     -21.8453      1.00000
    112     -21.8209      1.00000
    113     -21.7870      1.00000
    114     -21.7847      1.00000
    115     -21.7579      1.00000
    116     -21.7339      1.00000
    117     -21.7315      1.00000
    118     -21.7262      1.00000
    119     -21.7257      1.00000
    120     -21.7240      1.00000
    121     -21.7186      1.00000
    122     -21.7024      1.00000
    123     -21.6959      1.00000
    124     -21.6899      1.00000
    125     -21.6894      1.00000
    126     -21.6857      1.00000
    127     -21.6842      1.00000
    128     -21.6812      1.00000
    129     -21.6775      1.00000
    130     -21.6773      1.00000
    131     -21.6678      1.00000
    132     -21.6671      1.00000
    133     -21.6629      1.00000
    134     -21.6598      1.00000
    135     -21.6585      1.00000
    136     -21.6434      1.00000
    137     -21.6415      1.00000
    138     -21.6323      1.00000
    139     -21.6266      1.00000
    140     -21.6251      1.00000
    141     -21.6130      1.00000
    142     -21.6111      1.00000
    143     -21.6055      1.00000
    144     -21.5994      1.00000
    145     -21.5991      1.00000
    146     -21.5893      1.00000
    147     -21.5889      1.00000
    148     -21.5888      1.00000
    149     -12.5782      1.00000
    150     -12.1276      1.00000
    151     -12.0684      1.00000
    152     -11.8939      1.00000
    153     -11.8919      1.00000
    154     -11.8507      1.00000
    155     -11.8495      1.00000
    156     -11.5961      1.00000
    157     -11.5949      1.00000
    158     -11.3895      1.00000
    159     -11.3394      1.00000
    160     -11.3382      1.00000
    161     -11.3335      1.00000
    162     -11.2973      1.00000
    163     -11.2970      1.00000
    164     -11.2634      1.00000
    165     -11.2540      1.00000
    166     -11.2533      1.00000
    167     -10.1867      1.00000
    168     -10.0184      1.00000
    169     -10.0173      1.00000
    170      -9.9583      1.00000
    171      -9.9554      1.00000
    172      -9.9551      1.00000
    173      -9.8994      1.00000
    174      -9.7329      1.00000
    175      -9.7318      1.00000
    176      -9.5539      1.00000
    177      -9.5517      1.00000
    178      -9.1272      1.00000
    179      -9.1252      1.00000
    180      -9.1167      1.00000
    181      -9.1161      1.00000
    182      -9.0392      1.00000
    183      -8.9835      1.00000
    184      -8.9640      1.00000
    185      -8.9610      1.00000
    186      -8.9022      1.00000
    187      -8.8898      1.00000
    188      -8.8894      1.00000
    189      -8.8102      1.00000
    190      -8.8095      1.00000
    191      -8.7707      1.00000
    192      -8.7706      1.00000
    193      -8.7584      1.00000
    194      -8.7323      1.00000
    195      -8.7307      1.00000
    196      -8.7097      1.00000
    197      -8.7077      1.00000
    198      -8.7074      1.00000
    199      -8.5806      1.00000
    200      -8.5417      1.00000
    201      -8.5394      1.00000
    202      -8.5379      1.00000
    203      -8.5247      1.00000
    204      -8.5180      1.00000
    205      -8.4965      1.00000
    206      -8.4960      1.00000
    207      -8.4486      1.00000
    208      -8.4368      1.00000
    209      -8.4267      1.00000
    210      -8.4248      1.00000
    211      -8.4032      1.00000
    212      -8.4020      1.00000
    213      -8.3552      1.00000
    214      -8.2091      1.00000
    215      -8.2061      1.00000
    216      -8.1410      1.00000
    217      -8.1406      1.00000
    218      -8.1116      1.00000
    219      -8.0434      1.00000
    220      -7.9464      1.00000
    221      -6.5604      1.00000
    222      -6.4506      1.00000
    223      -6.4472      1.00000
    224      -6.4122      1.00000
    225      -6.3890      1.00000
    226      -6.3434      1.00000
    227      -6.3430      1.00000
    228      -6.3337      1.00000
    229      -6.3329      1.00000
    230      -6.3061      1.00000
    231      -6.2938      1.00000
    232      -6.2756      1.00000
    233      -6.2748      1.00000
    234      -6.2169      1.00000
    235      -6.2020      1.00000
    236      -6.1995      1.00000
    237      -6.1796      1.00000
    238      -6.1793      1.00000
    239      -6.1440      1.00000
    240      -6.1087      1.00000
    241      -6.1085      1.00000
    242      -6.0562      1.00000
    243      -6.0558      1.00000
    244      -6.0111      1.00000
    245      -5.9598      1.00000
    246      -5.9595      1.00000
    247      -5.9436      1.00000
    248      -5.7753      1.00000
    249      -5.6013      1.00000
    250      -5.5826      1.00000
    251      -5.5318      1.00000
    252      -5.5152      1.00000
    253      -5.4640      1.00000
    254      -5.4627      1.00000
    255      -5.4277      1.00000
    256      -5.4052      1.00000
    257      -5.3934      1.00000
    258      -5.3897      1.00000
    259      -5.3885      1.00000
    260      -5.3475      1.00000
    261      -5.3471      1.00000
    262      -5.3153      1.00000
    263      -5.3129      1.00000
    264      -5.2160      1.00000
    265      -5.2144      1.00000
    266      -5.2081      1.00000
    267      -5.1972      1.00000
    268      -5.1352      1.00000
    269      -5.1342      1.00000
    270      -5.1287      1.00000
    271      -5.1279      1.00000
    272      -5.1270      1.00000
    273      -5.0994      1.00000
    274      -5.0973      1.00000
    275      -5.0641      1.00000
    276      -5.0631      1.00000
    277      -5.0629      1.00000
    278      -5.0411      1.00000
    279      -5.0402      1.00000
    280      -5.0367      1.00000
    281      -5.0359      1.00000
    282      -5.0269      1.00000
    283      -5.0252      1.00000
    284      -5.0250      1.00000
    285      -5.0130      1.00000
    286      -5.0126      1.00000
    287      -5.0115      1.00000
    288      -4.9909      1.00000
    289      -4.9903      1.00000
    290      -4.9895      1.00000
    291      -4.9622      1.00000
    292      -4.9565      1.00000
    293      -4.9557      1.00000
    294      -4.9377      1.00000
    295      -4.9369      1.00000
    296      -4.9239      1.00000
    297      -4.9230      1.00000
    298      -4.9207      1.00000
    299      -4.9006      1.00000
    300      -4.8752      1.00000
    301      -4.8747      1.00000
    302      -4.8630      1.00000
    303      -4.8191      1.00000
    304      -4.8183      1.00000
    305      -4.7986      1.00000
    306      -4.7628      1.00000
    307      -4.7624      1.00000
    308      -4.7460      1.00000
    309      -4.7454      1.00000
    310      -4.6672      1.00000
    311      -4.0747      1.00000
    312      -4.0706      1.00000
    313      -3.9932      1.00000
    314      -3.9825      1.00000
    315      -3.9813      1.00000
    316      -3.9468      1.00000
    317      -3.9464      1.00000
    318      -3.9338      1.00000
    319      -3.9176      1.00000
    320      -3.9160      1.00000
    321      -3.9044      1.00000
    322      -3.8886      1.00000
    323      -3.8851      1.00000
    324      -3.8845      1.00000
    325      -3.8693      1.00000
    326      -3.8481      1.00000
    327      -3.8480      1.00000
    328      -3.8214      1.00000
    329      -3.8203      1.00000
    330      -3.8190      1.00000
    331      -3.8055      1.00000
    332      -3.7825      1.00000
    333      -3.7557      1.00000
    334      -3.7551      1.00000
    335      -3.7154      1.00000
    336      -3.7149      1.00000
    337      -3.7012      1.00000
    338      -3.6026      1.00000
    339      -3.5079      1.00000
    340      -3.5063      1.00000
    341      -3.4212      1.00000
    342      -3.4202      1.00000
    343      -3.3881      1.00000
    344      -3.3877      1.00000
    345      -3.3441      1.00000
    346      -3.3429      1.00000
    347      -3.2836      1.00000
    348      -3.2832      1.00000
    349      -3.2504      1.00000
    350      -3.2498      1.00000
    351      -3.2454      1.00000
    352      -3.2341      1.00000
    353      -3.2180      1.00000
    354      -3.2170      1.00000
    355      -3.1953      1.00000
    356      -3.1950      1.00000
    357      -3.1884      1.00000
    358      -3.1276      1.00000
    359      -3.0998      1.00000
    360      -3.0906      1.00000
    361      -3.0905      1.00000
    362      -3.0870      1.00000
    363      -3.0494      1.00000
    364      -3.0180      1.00000
    365      -0.3393      1.00000
    366      -0.3383      1.00000
    367      -0.2694      1.00000
    368      -0.2439      1.00000
    369      -0.2384      1.00000
    370       1.7384      0.00000
    371       3.5217      0.00000
    372       4.1079      0.00000
    373       4.5299      0.00000
    374       4.5327      0.00000
    375       4.6313      0.00000
    376       4.7783      0.00000
    377       4.7798      0.00000
    378       4.8488      0.00000
    379       5.0946      0.00000
    380       5.3559      0.00000
    381       5.3942      0.00000
    382       5.3993      0.00000
    383       5.5225      0.00000
    384       5.6114      0.00000
    385       5.6134      0.00000
    386       5.6191      0.00000
    387       5.6438      0.00000
    388       5.6475      0.00000
    389       5.6667      0.00000
    390       5.6690      0.00000
    391       6.0629      0.00000
    392       6.0696      0.00000
    393       6.0817      0.00000
    394       6.3092      0.00000
    395       6.3953      0.00000
    396       6.4714      0.00000
    397       6.5169      0.00000
    398       6.5504      0.00000
    399       6.5587      0.00000
    400       6.6900      0.00000
    401       6.7818      0.00000
    402       6.7873      0.00000
    403       6.8287      0.00000
    404       6.8366      0.00000
    405       6.8693      0.00000
    406       6.9099      0.00000
    407       6.9156      0.00000
    408       6.9520      0.00000
    409       6.9616      0.00000
    410       6.9659      0.00000
    411       6.9748      0.00000
    412       6.9860      0.00000
    413       6.9924      0.00000
    414       7.0349      0.00000
    415       7.0393      0.00000
    416       7.0522      0.00000
    417       7.0750      0.00000
    418       7.0798      0.00000
    419       7.1156      0.00000
    420       7.1232      0.00000
    421       7.2600      0.00000
    422       7.2829      0.00000
    423       7.2956      0.00000
    424       7.3141      0.00000
    425       7.4185      0.00000
    426       7.4545      0.00000
    427       7.4656      0.00000
    428       7.4760      0.00000
    429       7.4817      0.00000
    430       7.5044      0.00000
    431       7.5142      0.00000
    432       7.5482      0.00000
    433       7.5590      0.00000
    434       7.5702      0.00000
    435       7.5951      0.00000
    436       7.6037      0.00000
    437       7.6224      0.00000
    438       7.6829      0.00000
    439       7.6890      0.00000
    440       7.6965      0.00000
    441       7.7560      0.00000
    442       7.7684      0.00000
    443       7.8030      0.00000
    444       7.8250      0.00000
    445       7.8435      0.00000
    446       7.9117      0.00000
    447       7.9204      0.00000
    448       7.9284      0.00000
    449       7.9610      0.00000
    450       7.9748      0.00000
    451       8.0036      0.00000
    452       8.0078      0.00000
    453       8.0285      0.00000
    454       8.1153      0.00000
    455       8.1517      0.00000
    456       8.1905      0.00000
    457       8.1954      0.00000
    458       8.2362      0.00000
    459       8.2677      0.00000
    460       8.2957      0.00000
    461       8.3475      0.00000
    462       8.3731      0.00000
    463       8.3869      0.00000
    464       8.4121      0.00000
    465       8.4347      0.00000
    466       8.4675      0.00000
    467       8.4881      0.00000
    468       8.4959      0.00000
    469       8.5491      0.00000
    470       8.5804      0.00000
    471       8.6155      0.00000
    472       8.6943      0.00000
    473       8.7592      0.00000
    474       8.7781      0.00000
    475       8.8149      0.00000
    476       8.8242      0.00000
    477       8.8537      0.00000
    478       8.8678      0.00000
    479       8.9034      0.00000
    480       8.9368      0.00000
    481       8.9793      0.00000
    482       9.0021      0.00000
    483       9.0290      0.00000
    484       9.0541      0.00000
    485       9.0802      0.00000
    486       9.0999      0.00000
    487       9.1328      0.00000
    488       9.1831      0.00000
    489       9.2231      0.00000
    490       9.2656      0.00000
    491       9.2943      0.00000
    492       9.3421      0.00000
    493       9.3849      0.00000
    494       9.4226      0.00000
    495       9.4840      0.00000
    496       9.5166      0.00000
    497       9.5673      0.00000
    498       9.6211      0.00000
    499       9.6926      0.00000
    500       9.7573      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.041  16.000 -16.289  -0.000  -0.059   0.001  -0.000  -0.054
 16.000   3.729  -6.570   0.000   0.014  -0.000   0.000   0.014
-16.289  -6.570  15.445  -0.000  -0.019   0.000  -0.000  -0.002
 -0.000   0.000  -0.000 -73.100   0.001  -0.001 -63.738   0.001
 -0.059   0.014  -0.019   0.001 -73.075  -0.000   0.001 -63.716
  0.001  -0.000   0.000  -0.001  -0.000 -73.098  -0.001  -0.000
 -0.000   0.000  -0.000 -63.738   0.001  -0.001 -55.629   0.001
 -0.054   0.014  -0.002   0.001 -63.716  -0.000   0.001 -55.610
  0.001  -0.000   0.000  -0.001  -0.000 -63.736  -0.001  -0.000
 -0.001  -0.000   0.001   8.720   0.000  -0.000   5.130   0.000
 -0.068  -0.010   0.071   0.000   8.721  -0.000   0.000   5.132
  0.000  -0.000   0.000  -0.000  -0.000   8.721  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.005  -0.001  -0.000
  0.001  -0.000   0.001  -0.058  -0.000  -0.000  -0.049  -0.000
  0.015   0.000  -0.006   0.000  -0.071  -0.000   0.000  -0.063
 -0.000   0.000  -0.000  -0.000   0.001  -0.058  -0.000   0.001
  0.001  -0.000   0.001   0.005   0.000   0.002   0.007   0.000
  0.001  -0.000   0.001  -0.003  -0.000   0.009  -0.002  -0.000
 -0.001   0.000  -0.001   0.056   0.000  -0.000   0.052   0.000
 -0.013   0.000   0.010  -0.000   0.048   0.000  -0.000   0.049
  0.000  -0.000   0.000  -0.000  -0.001   0.056  -0.000  -0.000
 -0.001   0.000  -0.001   0.008   0.000   0.002   0.005   0.000
 -0.000   0.000  -0.000   0.007   0.000  -0.020   0.007   0.000
  0.001  -0.000   0.001  -0.054  -0.000   0.000  -0.050  -0.000
  0.008   0.002   0.004   0.000  -0.028  -0.000   0.000  -0.023
 -0.000   0.000  -0.000   0.000   0.000  -0.054   0.000   0.000
  0.000  -0.000   0.000  -0.019  -0.000  -0.006  -0.021  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001  -0.000  -0.000   0.002
 -0.000  -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.001  -0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005  -0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000   0.000  -0.013  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.991  16.007 -16.328  -0.000  -0.052   0.001  -0.000  -0.044
 16.007   3.755  -6.479   0.000   0.012  -0.000   0.000   0.009
-16.328  -6.479  15.928   0.000   0.012   0.000   0.000   0.006
 -0.000   0.000   0.000 -73.165   0.000  -0.000 -63.798   0.000
 -0.052   0.012   0.012   0.000 -73.132  -0.000   0.000 -63.770
  0.001  -0.000   0.000  -0.000  -0.000 -73.166  -0.000  -0.000
 -0.000   0.000   0.000 -63.798   0.000  -0.000 -55.679   0.000
 -0.044   0.009   0.006   0.000 -63.770  -0.000   0.000 -55.656
  0.001  -0.000   0.000  -0.000  -0.000 -63.798  -0.000  -0.000
 -0.000  -0.000  -0.001   8.608  -0.001   0.001   5.046  -0.001
 -0.038  -0.004  -0.022  -0.001   8.630   0.000  -0.001   5.067
  0.000  -0.000   0.000   0.001   0.000   8.606   0.001   0.000
 -0.000  -0.000   0.000  -0.004  -0.000   0.013  -0.004  -0.000
  0.000   0.001  -0.001  -0.050  -0.000  -0.000  -0.045  -0.000
  0.021  -0.006   0.005   0.000  -0.080  -0.000   0.000  -0.072
 -0.000  -0.000   0.000  -0.000   0.001  -0.050  -0.000   0.001
 -0.000   0.000  -0.001   0.014   0.000   0.005   0.013   0.000
 -0.001   0.000   0.001   0.000   0.000  -0.001   0.001   0.000
  0.000  -0.000  -0.001   0.043   0.000   0.000   0.036   0.000
 -0.024   0.004   0.014  -0.000   0.053   0.000  -0.000   0.047
  0.000   0.000   0.000   0.000  -0.000   0.043   0.000  -0.000
  0.001  -0.000  -0.001  -0.001  -0.000  -0.001  -0.003  -0.000
  0.001   0.001  -0.000   0.002  -0.000  -0.008   0.003   0.000
 -0.001  -0.001   0.000  -0.011   0.000  -0.000  -0.010   0.000
  0.024   0.003  -0.002  -0.000  -0.004  -0.000  -0.000   0.003
  0.000   0.000   0.000  -0.000   0.000  -0.011   0.000   0.000
 -0.002  -0.001   0.000  -0.008  -0.000  -0.002  -0.011  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.000   0.003   0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.001  -0.013  -0.000   0.001  -0.010
  0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.003  -0.002  -0.000   0.001  -0.001  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.007   1.038  -0.001   0.002   0.280   0.001  -0.002  -0.299  -0.001   0.000   0.009   0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   2.185   0.004  -0.001  -0.220  -0.004   0.002   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.210   0.001   0.000   0.007  -0.000  -0.001   0.000  -0.084   0.000
 -0.000   0.001   0.000  -0.001  -0.001   2.191   0.002   0.001  -0.226  -0.000  -0.000   0.007   0.126  -0.001  -0.000   0.097
 -0.000  -0.002   0.000  -0.220  -0.004   0.002   0.264   0.005  -0.002  -0.007  -0.000   0.000   0.042  -0.102   0.001   0.000
  0.002  -0.299   0.001  -0.004  -0.210   0.001   0.005   0.251  -0.001  -0.000  -0.007   0.000   0.001  -0.000   0.092  -0.000
  0.000  -0.001  -0.000   0.002   0.001  -0.226  -0.002  -0.001   0.270   0.000   0.000  -0.007  -0.137   0.001   0.000  -0.105
  0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002   0.000  -0.000
 -0.000   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.004   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000  -0.000   0.002
  0.000   0.002  -0.000  -0.039  -0.001   0.126   0.042   0.001  -0.137  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.102  -0.000   0.001   0.002  -0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.092   0.000   0.000  -0.004  -0.000   0.000   0.000   1.999   0.000
  0.000   0.001   0.000  -0.000   0.000   0.097   0.000  -0.000  -0.105  -0.000   0.000   0.002  -0.000   0.000   0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.043   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005   0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.006  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.005
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.004   0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.003
  0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005  -0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000   0.000   0.006  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.002   0.000   0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   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  -0.001   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  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.005   0.353  -0.000  -0.006  -0.384   0.001   0.000   0.011  -0.000  -0.002   0.003  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.005  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.011   0.074  -0.001  -0.000
 -0.000   0.353  -0.000   0.002   0.133  -0.000  -0.002  -0.147   0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.024   0.000   0.000  -0.030   0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.011  -0.080   0.001   0.000
  0.000  -0.384   0.001  -0.002  -0.147   0.000   0.003   0.162  -0.000  -0.000  -0.004   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.030  -0.000  -0.000   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.080
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.004   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.011   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.003  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.074   0.000   0.000  -0.080  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.001   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000   0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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      0.0049: real time      0.0052
    FORNL :  cpu time      0.2660: real time      0.2674
    STRESS:  cpu time      2.5792: real time      2.5885
    FORCOR:  cpu time      0.4095: real time      0.4110
    OFIELD:  cpu time      0.0002: real time      0.0009

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   731.20850   731.20850   731.20850
  Ewald     679.70115   688.02405 -2957.87087    -0.88852   -13.08152    -4.34012
  Hartree 21288.69797 21298.73750 18014.93667    -1.39118   -11.90150    -4.10810
  E(xc)   -4263.03135 -4263.02277 -4262.64870     0.01187     0.00513    -0.00123
  Local  -38099.02926-38117.81819-31195.12169     2.24198    25.04405     8.47669
  n-local  1639.99376  1640.02635  1639.46955    -0.00677    -0.01875     0.00530
  augment  4108.38949  4108.43041  4109.82279     0.03946    -0.01847    -0.03323
  Kinetic 13914.26485 13914.61939 13920.34898    -0.01868    -0.00868    -0.02561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19510     0.20524     0.14524    -0.01184     0.02027    -0.02631
  in kB       0.12770     0.13434     0.09507    -0.00775     0.01327    -0.01722
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.74
      direct lattice vectors                 reciprocal lattice vectors
    13.782043638 -0.000126481  0.000152964     0.072558564  0.041893048  0.000001462
    -6.891459108 11.935975107 -0.000844570     0.000000769  0.083780780  0.000006315
     0.000347647 -0.001121547 14.879747212    -0.000000746  0.000004325  0.067205443

  length of vectors
    13.782043640 13.782587243 14.879747258     0.083784084  0.083780780  0.067205443


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.405E+01 0.261E+01 -.181E+03   0.409E+01 -.270E+01 0.168E+03   0.208E-04 0.875E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.410E+00 0.653E+00 -.805E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.836E+00 0.854E-02 -.837E+00
   -.174E+02 0.235E+03 0.159E+03   0.170E+02 -.234E+03 -.158E+03   0.399E+00 -.747E+00 -.804E+00
   -.226E+03 0.786E+02 -.123E+03   0.225E+03 -.787E+02 0.123E+03   0.503E+00 0.128E+00 0.345E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.409E+00 0.345E+00 0.392E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.147E+00 -.560E+00 0.363E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.383E+00 -.776E+00 -.759E+00
   -.169E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.442E+00 0.646E+00 -.770E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.548E+00 0.680E+00 0.526E+00
   0.413E+02 0.351E+03 0.255E+03   -.417E+02 -.350E+03 -.255E+03   0.337E+00 -.879E+00 0.519E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.756E+00 0.726E-01 0.403E+00
   -.348E+03 0.331E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.556E-01 0.598E+00 0.582E+00
   0.234E+03 -.589E+02 0.122E+03   -.234E+03 0.589E+02 -.121E+03   -.830E+00 -.509E-01 -.693E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.257E+03   -.934E+00 0.333E-01 0.504E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.495E+00 0.583E+00 0.460E+00
   0.193E+03 0.129E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.277E+00 -.718E+00 0.415E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.543E+00 -.325E+00 0.663E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.564E+00 -.258E+00 0.606E+00
   -.275E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.153E+00 0.189E+00 0.208E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.180E+00 0.187E+00 0.291E+00
   0.101E+03 0.421E+02 -.925E+02   -.101E+03 -.422E+02 0.922E+02   -.260E+00 0.524E-01 0.305E+00
   0.168E+03 0.142E+03 -.106E+03   -.168E+03 -.143E+03 0.105E+03   0.453E+00 0.464E+00 0.389E+00
   0.111E+03 0.325E+02 -.662E+02   -.111E+03 -.325E+02 0.660E+02   -.243E+00 0.360E-01 0.208E+00
   0.395E+02 -.217E+03 -.106E+03   -.397E+02 0.217E+03 0.106E+03   0.182E+00 -.654E+00 0.419E+00
   0.777E+02 -.862E+02 0.666E+02   -.776E+02 0.860E+02 -.663E+02   -.117E+00 0.268E+00 -.374E+00
   0.144E+03 -.746E+02 0.127E+03   -.144E+03 0.743E+02 -.127E+03   -.123E+00 0.325E+00 0.121E+00
   -.868E+02 0.662E+02 -.924E+02   0.867E+02 -.660E+02 0.921E+02   0.729E-01 -.230E+00 0.302E+00
   -.207E+03 0.736E+02 -.106E+03   0.207E+03 -.738E+02 0.106E+03   -.613E+00 0.200E+00 0.423E+00
   -.836E+02 0.800E+02 -.663E+02   0.835E+02 -.798E+02 0.661E+02   0.891E-01 -.211E+00 0.212E+00
   0.365E+02 0.111E+03 0.664E+02   -.363E+02 -.111E+03 -.661E+02   -.193E+00 -.234E+00 -.379E+00
   -.114E+03 -.238E+02 0.658E+02   0.114E+03 0.239E+02 -.655E+02   0.293E+00 -.498E-01 -.365E+00
   -.735E+01 0.162E+03 0.127E+03   0.754E+01 -.162E+03 -.127E+03   -.200E+00 -.268E+00 0.122E+00
   0.149E+02 0.110E+03 0.819E+02   -.148E+02 -.110E+03 -.815E+02   -.159E+00 -.234E+00 -.428E+00
   -.137E+03 -.874E+02 0.127E+03   0.136E+03 0.874E+02 -.127E+03   0.320E+00 -.339E-01 0.110E+00
   0.878E+02 -.678E+02 0.819E+02   -.877E+02 0.675E+02 -.815E+02   -.117E+00 0.248E+00 -.423E+00
   -.103E+03 -.425E+02 0.819E+02   0.103E+03 0.425E+02 -.815E+02   0.270E+00 -.180E-01 -.437E+00
   -.160E+03 0.154E+02 -.199E+03   0.163E+03 -.412E+02 0.211E+03   -.329E+01 0.258E+02 -.123E+02
   -.148E+03 0.111E+02 -.219E+03   0.152E+03 -.373E+02 0.231E+03   -.389E+01 0.263E+02 -.114E+02
   0.644E+02 -.134E+03 -.220E+03   -.435E+02 0.151E+03 0.231E+03   -.209E+02 -.166E+02 -.114E+02
   -.104E+03 -.136E+03 0.201E+03   0.129E+03 0.126E+03 -.214E+03   -.244E+02 0.988E+01 0.124E+02
   0.170E+03 -.212E+02 0.201E+03   -.173E+03 0.471E+02 -.214E+03   0.347E+01 -.259E+02 0.125E+02
   0.724E+02 0.804E+02 -.327E+03   -.520E+02 -.664E+02 0.342E+03   -.205E+02 -.140E+02 -.153E+02
   -.847E+02 -.123E+03 0.212E+03   0.109E+03 0.114E+03 -.224E+03   -.247E+02 0.971E+01 0.117E+02
   0.663E+02 -.146E+03 -.198E+03   -.456E+02 0.162E+03 0.211E+03   -.207E+02 -.158E+02 -.123E+02
   0.149E+03 -.114E+02 0.212E+03   -.153E+03 0.376E+02 -.224E+03   0.396E+01 -.263E+02 0.118E+02
   0.835E+02 0.318E+02 0.307E+03   -.852E+02 -.656E+01 -.321E+03   0.175E+01 -.254E+02 0.140E+02
   0.348E+02 -.105E+03 -.328E+03   -.327E+02 0.806E+02 0.343E+03   -.209E+01 0.248E+02 -.153E+02
   -.145E+02 -.880E+02 0.308E+03   0.373E+02 0.769E+02 -.322E+03   -.229E+02 0.112E+02 0.141E+02
   0.839E+02 0.123E+03 -.219E+03   -.109E+03 -.113E+03 0.230E+03   0.248E+02 -.978E+01 -.114E+02
   -.666E+02 0.156E+03 0.201E+03   0.459E+02 -.172E+03 -.214E+03   0.207E+02 0.156E+02 0.126E+02
   -.106E+03 0.233E+02 -.329E+03   0.831E+02 -.128E+02 0.344E+03   0.227E+02 -.105E+02 -.153E+02
   -.647E+02 0.134E+03 0.211E+03   0.440E+02 -.150E+03 -.223E+03   0.208E+02 0.165E+02 0.117E+02
   0.934E+02 0.130E+03 -.198E+03   -.117E+03 -.120E+03 0.211E+03   0.240E+02 -.101E+02 -.123E+02
   -.695E+02 0.552E+02 0.306E+03   0.485E+02 -.692E+02 -.320E+03   0.211E+02 0.141E+02 0.138E+02
   -.250E+03 -.254E+03 0.333E+02   0.248E+03 0.281E+03 -.189E+02   0.229E+01 -.271E+02 -.144E+02
   -.208E+03 -.243E+03 0.910E+01   0.205E+03 0.269E+03 0.463E+01   0.328E+01 -.265E+02 -.138E+02
   0.314E+03 -.596E+02 0.866E+01   -.335E+03 0.436E+02 0.510E+01   0.213E+02 0.160E+02 -.138E+02
   -.176E+03 0.311E+03 0.149E+01   0.202E+03 -.322E+03 0.110E+02   -.259E+02 0.107E+02 -.126E+02
   -.182E+03 -.310E+03 0.143E+01   0.178E+03 0.338E+03 0.112E+02   0.358E+01 -.279E+02 -.126E+02
   0.361E+03 -.248E+01 0.194E+01   -.384E+03 -.145E+02 0.106E+02   0.226E+02 0.171E+02 -.125E+02
   -.105E+03 0.302E+03 0.872E+01   0.130E+03 -.312E+03 0.503E+01   -.245E+02 0.104E+02 -.138E+02
   0.345E+03 -.889E+02 0.341E+02   -.367E+03 0.733E+02 -.198E+02   0.223E+02 0.156E+02 -.143E+02
   -.952E+02 0.344E+03 0.334E+02   0.120E+03 -.355E+03 -.190E+02   -.246E+02 0.115E+02 -.144E+02
   0.802E+02 -.358E+03 -.312E+02   -.105E+03 0.369E+03 0.171E+02   0.244E+02 -.112E+02 0.142E+02
   -.315E+03 0.601E+02 -.232E+02   0.336E+03 -.442E+02 0.964E+01   -.213E+02 -.159E+02 0.136E+02
   0.156E+03 -.320E+03 0.283E+01   -.182E+03 0.332E+03 -.149E+02   0.262E+02 -.119E+02 0.121E+02
   0.105E+03 -.302E+03 -.235E+02   -.129E+03 0.313E+03 0.987E+01   0.244E+02 -.105E+02 0.136E+02
   -.355E+03 0.259E+02 0.345E+01   0.378E+03 -.921E+01 -.156E+02   -.234E+02 -.167E+02 0.122E+02
   -.355E+03 0.109E+03 -.318E+02   0.377E+03 -.931E+02 0.178E+02   -.223E+02 -.156E+02 0.141E+02
   0.271E+03 0.250E+03 -.321E+02   -.268E+03 -.277E+03 0.181E+02   -.260E+01 0.269E+02 0.141E+02
   0.209E+03 0.242E+03 -.230E+02   -.206E+03 -.269E+03 0.942E+01   -.314E+01 0.264E+02 0.137E+02
   0.200E+03 0.295E+03 0.367E+01   -.197E+03 -.323E+03 -.158E+02   -.274E+01 0.285E+02 0.122E+02
   0.609E+02 -.163E+03 -.270E+03   -.397E+02 0.169E+03 0.289E+03   -.213E+02 -.593E+01 -.183E+02
   0.606E+02 -.164E+03 -.301E+03   -.394E+02 0.170E+03 0.320E+03   -.212E+02 -.664E+01 -.192E+02
   0.111E+03 0.134E+03 -.301E+03   -.128E+03 -.119E+03 0.320E+03   0.163E+02 -.151E+02 -.191E+02
   -.592E+02 0.169E+03 0.273E+03   0.379E+02 -.175E+03 -.291E+03   0.213E+02 0.635E+01 0.184E+02
   -.113E+03 -.134E+03 0.272E+03   0.129E+03 0.119E+03 -.290E+03   -.158E+02 0.155E+02 0.183E+02
   0.255E+03 0.218E+03 -.351E+03   -.272E+03 -.203E+03 0.371E+03   0.170E+02 -.150E+02 -.198E+02
   -.601E+02 0.166E+03 0.287E+03   0.390E+02 -.173E+03 -.306E+03   0.212E+02 0.670E+01 0.190E+02
   0.110E+03 0.134E+03 -.271E+03   -.126E+03 -.119E+03 0.289E+03   0.157E+02 -.156E+02 -.184E+02
   -.113E+03 -.135E+03 0.287E+03   0.130E+03 0.120E+03 -.305E+03   -.164E+02 0.150E+02 0.189E+02
   -.166E+03 -.165E+03 0.359E+03   0.182E+03 0.149E+03 -.379E+03   -.160E+02 0.154E+02 0.198E+02
   0.608E+02 -.333E+03 -.348E+03   -.394E+02 0.340E+03 0.367E+03   -.214E+02 -.770E+01 -.196E+02
   -.600E+02 0.227E+03 0.358E+03   0.388E+02 -.233E+03 -.378E+03   0.213E+02 0.616E+01 0.197E+02
   0.174E+03 -.311E+02 0.273E+03   -.169E+03 0.526E+02 -.292E+03   -.522E+01 -.216E+02 0.184E+02
   -.172E+03 0.293E+02 -.301E+03   0.167E+03 -.509E+02 0.320E+03   0.492E+01 0.217E+02 -.191E+02
   0.226E+03 -.613E+02 0.359E+03   -.220E+03 0.827E+02 -.379E+03   -.530E+01 -.215E+02 0.198E+02
   0.174E+03 -.307E+02 0.287E+03   -.169E+03 0.523E+02 -.306E+03   -.476E+01 -.217E+02 0.190E+02
   -.171E+03 0.287E+02 -.271E+03   0.166E+03 -.501E+02 0.289E+03   0.560E+01 0.214E+02 -.184E+02
   -.317E+03 0.112E+03 -.348E+03   0.312E+03 -.134E+03 0.368E+03   0.417E+01 0.224E+02 -.197E+02
   0.152E+03 -.300E+03 -.561E+02   -.162E+03 0.318E+03 0.359E+02   0.107E+02 -.183E+02 0.203E+02
   0.163E+03 -.291E+03 -.921E+02   -.173E+03 0.310E+03 0.720E+02   0.101E+02 -.190E+02 0.201E+02
   0.171E+03 0.286E+03 -.917E+02   -.182E+03 -.305E+03 0.717E+02   0.113E+02 0.183E+02 0.201E+02
   -.333E+03 0.434E+01 -.919E+02   0.355E+03 -.496E+01 0.719E+02   -.215E+02 0.627E+00 0.201E+02
   0.225E+03 0.371E+03 -.405E+02   -.234E+03 -.388E+03 0.193E+02   0.883E+01 0.171E+02 0.213E+02
   0.185E+03 0.281E+03 -.564E+02   -.195E+03 -.299E+03 0.362E+02   0.105E+02 0.183E+02 0.203E+02
   -.336E+03 0.195E+02 -.563E+02   0.357E+03 -.194E+02 0.361E+02   -.212E+02 -.707E-01 0.203E+02
   -.434E+03 0.813E+01 -.406E+02   0.453E+03 -.706E+01 0.194E+02   -.193E+02 -.107E+01 0.213E+02
   0.210E+03 -.381E+03 -.403E+02   -.221E+03 0.397E+03 0.191E+02   0.106E+02 -.163E+02 0.213E+02
   0.332E+03 -.247E+02 0.473E+02   -.354E+03 0.245E+02 -.271E+02   0.215E+02 0.221E+00 -.203E+02
   -.145E+03 0.300E+03 0.470E+02   0.156E+03 -.318E+03 -.267E+02   -.110E+02 0.184E+02 -.204E+02
   0.429E+03 -.195E+02 0.105E+03   -.449E+03 0.202E+02 -.847E+02   0.197E+02 -.729E+00 -.199E+02
   0.335E+03 -.892E+01 0.811E+02   -.356E+03 0.934E+01 -.607E+02   0.213E+02 -.422E+00 -.204E+02
   -.160E+03 0.295E+03 0.810E+02   0.171E+03 -.314E+03 -.606E+02   -.104E+02 0.186E+02 -.204E+02
   -.197E+03 0.381E+03 0.104E+03   0.207E+03 -.398E+03 -.847E+02   -.926E+01 0.174E+02 -.199E+02
   -.187E+03 -.275E+03 0.467E+02   0.198E+03 0.294E+03 -.264E+02   -.104E+02 -.187E+02 -.204E+02
   -.176E+03 -.287E+03 0.810E+02   0.187E+03 0.305E+03 -.606E+02   -.110E+02 -.184E+02 -.204E+02
   -.233E+03 -.361E+03 0.105E+03   0.244E+03 0.378E+03 -.848E+02   -.107E+02 -.167E+02 -.199E+02
 -----------------------------------------------------------------------------------------------
   0.582E+00 0.156E+01 -.116E+02   0.909E-12 -.568E-13 -.199E-12   -.650E+00 -.179E+01 0.115E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88573      3.98177      5.88833         0.035325     -0.009675     -0.007264
     -3.74850     11.90234     13.36379        -0.000026     -0.002558      0.001846
     -1.54165      2.73849     13.36364         0.001763      0.000603      0.002004
      5.29171      9.23133     13.36354         0.000242     -0.001936      0.002007
      8.43709      9.19508      1.54681         0.000219      0.002653      0.001127
      1.60161      2.71033      1.54825         0.001757     -0.000149      0.000161
     10.63602      0.03278      1.54863         0.001335      0.002091      0.000757
     -1.59756      5.25369      8.39830         0.000549     -0.002273     -0.001195
      3.14188      7.92414      8.39809        -0.001587     -0.001617      0.002077
     10.01707      3.94531      3.43204         0.001282     -0.002449      0.001086
      5.29922      1.28851      3.43244        -0.000713     -0.001725      0.002592
      1.54526      5.21767     11.45307         0.003180     -0.002051      0.003407
      8.43263      1.24398      6.49210         0.001848     -0.003127     -0.000534
     -1.54175     10.69682      8.39775        -0.006834      0.001102     -0.003978
      5.35720      6.70364      3.43148         0.003035     -0.002065      0.003022
      1.60047     10.66531     11.45495         0.001597      0.005550      0.009471
     -3.14177      7.99126     11.45255        -0.003142      0.003282      0.003799
      8.48974      6.68010      6.49086         0.001182      0.001554     -0.004307
      3.75934      4.01281      6.48972         0.003071      0.004157     -0.001702
     -1.54112      2.74407      1.62634        -0.003013     -0.001844     -0.000426
     -1.53059     10.69837     11.53266        -0.002992      0.000957      0.002264
     -1.60339      5.26339     11.53379         0.000634      0.000794      0.003163
      5.28392      1.28482      6.59535         0.002209     -0.004153     -0.001817
      5.28713      9.23147      1.62610         0.000488     -0.001131     -0.002487
      5.36387      6.72408      6.59143        -0.001868     -0.006281     -0.004158
     -3.13875      7.99457      8.31428        -0.004245      0.002225      0.000547
      3.75099      4.02713      3.33783        -0.004414      0.000151     -0.002039
      3.13703      7.91560     11.53268        -0.000133     -0.000244      0.002467
     10.02574      3.93408      6.59379         0.007486      0.000200      0.000493
     -3.74526     11.89996      1.62589        -0.001166      0.000356     -0.002654
      1.54265      5.21475      8.31358        -0.001311      0.002776      0.002132
      1.60647     10.66558      8.31525         0.002803      0.002996      0.000576
      8.42084      1.23402      3.33921         0.000682     -0.003070     -0.000782
      8.42502      9.19734     13.28660        -0.001771      0.004083      0.000150
      8.50636      6.67740      3.33880         0.001590      0.000887     -0.003457
     10.64674      0.04221     13.28784        -0.000053     -0.000181      0.000505
      1.60692      2.69804     13.28925        -0.002774     -0.001899      0.003604
     11.78317      1.30250      1.86820        -0.012576      0.010020      0.018253
     -1.97379      9.24905     11.75048        -0.001984      0.002054      0.001938
     -0.12684      5.60416     11.75163         0.000046     -0.003834      0.003951
     -2.11146      6.88466      8.07577         0.009577      0.007642     -0.000659
      1.99242      6.65866      8.07284        -0.013216      0.006934     -0.000748
      6.76137      1.61851      6.89362        -0.008083      0.015979     -0.002266
      4.78861     10.87114     13.05870        -0.001212      0.000589     -0.004662
      6.76464      9.55558      1.86594        -0.002318     -0.018096      0.017666
     -4.91538     10.64611     13.05792        -0.001723     -0.002883     -0.002408
      8.91262      2.65422      3.06346         0.020864     -0.010333     -0.015491
      4.92333      5.27341      6.88818         0.016301     -0.007018     -0.017821
      4.73453      2.89093      3.06136        -0.024170     -0.004559     -0.012067
      2.10345      9.02382     11.75066         0.000133      0.003894      0.001046
      0.12995     10.34163      8.07045         0.008498     -0.017660      0.002254
      8.98914      5.03980      6.89085        -0.009781      0.000905     -0.011270
      0.13114      2.35772     13.06169         0.001364      0.000164     -0.005705
      2.12675      1.08164      1.86668         0.016080      0.008785      0.016178
      7.02936      6.39523      3.06649        -0.003309      0.025229     -0.015723
     11.47158      3.70785      2.51707         0.004828      0.018497      0.001372
     -2.32440     11.64589     12.41686         0.000194      0.004645     -0.002057
     -2.02773      4.10256     12.41833        -0.005463      0.002880     -0.002696
     11.26811      4.13929      7.44299        -0.014078      0.013479      0.003250
      4.56682      7.69738      7.44211        -0.011863     -0.016888      0.004672
      4.83217      0.10836      7.44295         0.013993     -0.003893      0.006146
      4.35406      8.12898     12.41764         0.004721     -0.005014     -0.002467
      4.83807      8.08207      2.51526        -0.020579     -0.009628      0.004317
      4.36551      0.14904      2.51713         0.015922     -0.014853      0.005108
     -4.35493      7.79832      7.42198         0.003532     -0.005155      0.000675
      2.03253      3.85773     12.40157         0.006556     -0.004856      0.005251
      2.49437      3.84835      2.49818        -0.011409      0.020764     -0.004384
      2.53689     11.76644     12.40158         0.004954      0.010333      0.008133
      8.97822      7.85366      2.49632         0.024093      0.006890     -0.006441
      2.05394     11.81461      7.42414        -0.006956     -0.002942      0.004278
      2.32139      4.25853      7.42271         0.003914      0.012369     -0.001329
     -4.56430      8.24960     12.39950        -0.005978     -0.004771      0.003988
      9.20312      0.23669      2.49673        -0.009463     -0.023601     -0.002532
     -0.06578      2.85086      1.97910        -0.001503     -0.015396     -0.002419
     -0.06104     10.82199     11.90428        -0.002068     -0.002842      0.004203
     -2.44509      6.47492     11.90368         0.005529      0.003502      0.004169
      0.06764      5.09806      7.96144        -0.002912     -0.006538     -0.001798
      2.43795      9.44144      7.96483         0.012436      0.002859     -0.002293
      4.43737      2.49211      6.97593        -0.011224     -0.000418      0.003458
      6.95468      9.07164     12.91676        -0.003415      0.004357     -0.006684
      4.45814     10.45587      1.98103         0.010492      0.002475     -0.001611
      2.44980      1.48675     12.91964        -0.003478     -0.005340     -0.009340
      9.33189      5.45937      2.95634        -0.015887      0.001420     -0.004182
      6.83246      6.86304      6.96947         0.003192      0.006025     -0.000304
      6.95308      1.12549      2.95906         0.002293      0.011318     -0.006154
     -2.50260      9.32975      7.96124        -0.006497      0.008059     -0.002485
      2.50951      6.58059     11.90265        -0.003560      0.001452      0.001777
      4.39049      5.35256      2.95629         0.009916     -0.009289     -0.001749
     11.27249      1.37804     12.91578         0.005144     -0.002422     -0.007839
     -4.39084     10.56953      1.97973        -0.009506      0.009273     -0.000238
      9.41261      2.59300      6.97246        -0.001047     -0.017917      0.006962
     -1.77059      3.12791      0.16346        -0.000529     -0.011208      0.001711
     -1.74986     11.09755     10.07311        -0.000027      0.003414      0.002615
     -1.83921      4.87302     10.07414        -0.001826      0.000542      0.000602
      3.59392      7.90626     10.07340        -0.001762     -0.001866      0.002731
      5.10590      0.92689      5.12450        -0.003701     -0.002957      0.003819
      5.06776      8.84250      0.16312         0.007344      0.003685      0.004712
     -3.29764     11.90521      0.16320        -0.008629      0.005335      0.002094
     10.42767      3.96316      5.12394        -0.000763      0.000301      0.000387
      5.13642      7.05748      5.12195         0.003417     -0.002482      0.002482
     -3.59351      7.98546      9.77331         0.002478     -0.004465      0.003592
      1.77746      4.82874      9.77379         0.001110      0.005114      0.001914
      3.34115      4.03654      4.81265        -0.004408      0.004541      0.001490
     10.19434      0.04626     14.74681         0.003144      0.004358      0.003120
      8.64954      8.80350     14.74537        -0.005180      0.000404      0.000746
      8.61957      0.87305      4.81357         0.001983     -0.003556     -0.015046
      1.82248     11.06135      9.77552        -0.003040      0.001289      0.008018
      1.83741      3.08989     14.74761         0.000812     -0.002815      0.000227
      8.72421      7.02810      4.81311        -0.005970      0.005731     -0.008893
 -----------------------------------------------------------------------------------
    total drift:                               -0.068404     -0.229821     -0.176657


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97479625 eV

  energy  without entropy=    -1002.97479625  energy(sigma->0) =    -1002.97479625
 


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


    POTLOK:  cpu time      2.0864: real time      2.0951


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


 stress matrix after NEB project (eV)
      0.19510     -0.01204     -0.02631
     -0.01184      0.20524      0.02026
     -0.02634      0.02027      0.14524
  FORCES: max atom, RMS     0.037340    0.012566
  FORCE total and by dimension    0.131196    0.035325
  Stress total and by dimension    0.322145    0.205244


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


    WAVPRE:  cpu time     10.4511: real time     10.8350
    FEWALD:  cpu time      0.0019: real time      0.0020
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      42199.89 KBytes
  max/ min on nodes  :       1548.86        907.59

    ORTHCH:  cpu time      0.1494: real time      0.1497
    POTLOK:  cpu time      2.1228: real time      2.1278
    EDDIAG:  cpu time      0.4529: real time      0.4553
    CHARGE:  cpu time      0.1408: real time      0.1411
     LOOP+:  cpu time     34.0446: real time     34.5268


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




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


    POTLOK:  cpu time      0.4359: real time      0.4369
    SETDIJ:  cpu time      1.6721: real time      1.6761
    TRIAL :  cpu time      1.8202: real time      1.8251
    CORREC:  cpu time     11.8064: real time     11.8430
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time     15.8921: real time     15.9389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7254677E-02  (-0.1524039E-02)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2365559 magnetization      -0.0489735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.38955937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.77974886
  PAW double counting   =     78887.95021582   -84552.08551952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.02492465
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.96754150 eV

  energy without entropy =    -1002.96754150  energy(sigma->0) =    -1002.96754150


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




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


    POTLOK:  cpu time      0.5074: real time      0.5086
    SETDIJ:  cpu time      1.6710: real time      1.6750
    TRIAL :  cpu time      1.8953: real time      1.9000
    CORREC:  cpu time     11.8136: real time     11.8501
    CHARGE:  cpu time      0.1422: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time     16.0307: real time     16.0776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1386714E-03  (-0.1330700E-02)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2366005 magnetization      -0.0489724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.40499517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.78046958
  PAW double counting   =     78887.95591833   -84552.09533762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.00623265
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.96768017 eV

  energy without entropy =    -1002.96768017  energy(sigma->0) =    -1002.96768017


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




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


    POTLOK:  cpu time      0.4370: real time      0.4384
    SETDIJ:  cpu time      1.6771: real time      1.6812
    TRIAL :  cpu time      1.8221: real time      1.8269
    CORREC:  cpu time     11.8178: real time     11.8541
    CHARGE:  cpu time      0.1728: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time     15.9280: real time     15.9752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2066030E-03  (-0.1113960E-02)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2366642 magnetization      -0.0489708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.42936169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.78162790
  PAW double counting   =     78887.96264036   -84552.10826545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.97702526
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.96788678 eV

  energy without entropy =    -1002.96788678  energy(sigma->0) =    -1002.96788678


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




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


    POTLOK:  cpu time      0.5033: real time      0.5049
    SETDIJ:  cpu time      1.6742: real time      1.6789
    TRIAL :  cpu time      1.7948: real time      1.8000
    CORREC:  cpu time     11.7630: real time     11.7988
    CHARGE:  cpu time      0.1634: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time     15.8996: real time     15.9477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2885261E-03  (-0.8568023E-03)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2367428 magnetization      -0.0489688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.46668182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.78344877
  PAW double counting   =     78887.96779616   -84552.12218664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.93304913
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.96817530 eV

  energy without entropy =    -1002.96817530  energy(sigma->0) =    -1002.96817530


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




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


    POTLOK:  cpu time      0.5132: real time      0.5148
    SETDIJ:  cpu time      1.6772: real time      1.6820
    TRIAL :  cpu time      1.7175: real time      1.7231
    CORREC:  cpu time     11.7808: real time     11.8172
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time     15.8338: real time     15.8829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3640227E-03  (-0.5560421E-03)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2368088 magnetization      -0.0489672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.52101070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.78620941
  PAW double counting   =     78887.96319397   -84552.12844478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.87098459
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.96853933 eV

  energy without entropy =    -1002.96853933  energy(sigma->0) =    -1002.96853933


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




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


    POTLOK:  cpu time      0.4367: real time      0.4378
    SETDIJ:  cpu time      1.6769: real time      1.6819
    TRIAL :  cpu time      1.8044: real time      1.8106
    CORREC:  cpu time     11.7995: real time     11.8356
    CHARGE:  cpu time      0.1467: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time     15.8653: real time     15.9144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3958518E-03  (-0.3946690E-03)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2367900 magnetization      -0.0489681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.59360894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.79016834
  PAW double counting   =     78887.92716887   -84552.10207151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.79308929
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.96893518 eV

  energy without entropy =    -1002.96893518  energy(sigma->0) =    -1002.96893518


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




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


    POTLOK:  cpu time      0.4378: real time      0.4390
    SETDIJ:  cpu time      1.6691: real time      1.6740
    TRIAL :  cpu time      1.7435: real time      1.7496
    CORREC:  cpu time     11.8304: real time     11.8691
    CHARGE:  cpu time      0.1746: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time     15.8563: real time     16.0187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3663960E-03  (-0.7327455E-03)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2365827 magnetization      -0.0489744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.67774901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.79542425
  PAW double counting   =     78887.81120232   -84551.98530090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.71537560
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.96930157 eV

  energy without entropy =    -1002.96930157  energy(sigma->0) =    -1002.96930157


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




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


    POTLOK:  cpu time      0.5194: real time      0.5238
    SETDIJ:  cpu time      1.6784: real time      1.6835
    TRIAL :  cpu time      1.7135: real time      1.7194
    CORREC:  cpu time     11.7175: real time     11.7533
    CHARGE:  cpu time      0.1417: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time     15.7717: real time     15.8236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3722186E-03  (-0.1526217E-01)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2362055 magnetization      -0.0489849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.75698994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.80191506
  PAW double counting   =     78887.52898081   -84551.67598280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.67009428
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.96967379 eV

  energy without entropy =    -1002.96967379  energy(sigma->0) =    -1002.96967379


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




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


    POTLOK:  cpu time      0.4399: real time      0.4413
    SETDIJ:  cpu time      1.6702: real time      1.6751
    TRIAL :  cpu time      1.7454: real time      1.7511
    CORREC:  cpu time     11.8646: real time     11.9021
    CHARGE:  cpu time      0.1491: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time     15.8699: real time     15.9205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5475108E-03  (-0.2260574E-02)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2363585 magnetization      -0.0489925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.82064633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.81003637
  PAW double counting   =     78886.97400819   -84551.05678294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.67933395
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97022130 eV

  energy without entropy =    -1002.97022130  energy(sigma->0) =    -1002.97022130


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




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


    POTLOK:  cpu time      0.4552: real time      0.4565
    SETDIJ:  cpu time      1.6756: real time      1.6806
    TRIAL :  cpu time      1.7162: real time      1.7215
    CORREC:  cpu time     11.7683: real time     11.8045
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time     15.7717: real time     15.8200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8420294E-03  (-0.1780982E-02)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2364723 magnetization      -0.0489950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.94560784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.82356184
  PAW double counting   =     78886.14262271   -84550.17110039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.62303701
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97106333 eV

  energy without entropy =    -1002.97106333  energy(sigma->0) =    -1002.97106333


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




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


    POTLOK:  cpu time      0.4475: real time      0.4490
    SETDIJ:  cpu time      1.6743: real time      1.6790
    TRIAL :  cpu time      1.7174: real time      1.7232
    CORREC:  cpu time      3.0037: real time      3.0129
    CHARGE:  cpu time      0.1510: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      6.9948: real time      7.0169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1124738E-02  (-0.2771044E-03)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2395502 magnetization      -0.0489873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.92734892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.83435063
  PAW double counting   =     78884.78238320   -84548.69678810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.76728224
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97218807 eV

  energy without entropy =    -1002.97218807  energy(sigma->0) =    -1002.97218807


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




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


    POTLOK:  cpu time      0.4626: real time      0.4642
    SETDIJ:  cpu time      1.6719: real time      1.6765
    TRIAL :  cpu time      1.7632: real time      1.7689
    CORREC:  cpu time      3.0402: real time      3.0502
    CHARGE:  cpu time      0.1772: real time      0.1779
    --------------------------------------------
      LOOP:  cpu time      7.1162: real time      7.1390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3030325E-03  (-0.9801464E-03)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2407828 magnetization      -0.0490052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60601.44783611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85828407
  PAW double counting   =     78884.90911647   -84549.08023954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.01431335
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97249110 eV

  energy without entropy =    -1002.97249110  energy(sigma->0) =    -1002.97249110


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




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


    POTLOK:  cpu time      0.4535: real time      0.4549
    SETDIJ:  cpu time      1.6743: real time      1.6790
    TRIAL :  cpu time      1.8984: real time      1.9049
    CORREC:  cpu time      2.9811: real time      2.9903
    CHARGE:  cpu time      0.1424: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.1507: real time      7.1735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020718E-02  (-0.8016369E-03)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2387811 magnetization      -0.0490252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60601.45902181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.87246875
  PAW double counting   =     78883.01109055   -84547.14968478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.05086189
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97351182 eV

  energy without entropy =    -1002.97351182  energy(sigma->0) =    -1002.97351182


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




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


    POTLOK:  cpu time      0.4415: real time      0.4429
    SETDIJ:  cpu time      1.6786: real time      1.6835
    TRIAL :  cpu time      1.7750: real time      1.7809
    CORREC:  cpu time      3.0092: real time      3.0192
    CHARGE:  cpu time      0.1421: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.0473: real time      7.0704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8007750E-03  (-0.1145211E-03)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2399095 magnetization      -0.0490137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.89882058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86234431
  PAW double counting   =     78880.64735378   -84544.47271019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.91497727
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97431260 eV

  energy without entropy =    -1002.97431260  energy(sigma->0) =    -1002.97431260


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




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


    POTLOK:  cpu time      0.4412: real time      0.4425
    SETDIJ:  cpu time      1.6732: real time      1.6783
    TRIAL :  cpu time      1.7774: real time      1.7835
    CORREC:  cpu time      2.9385: real time      2.9477
    CHARGE:  cpu time      0.1463: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      6.9775: real time      7.0000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1139386E-03  (-0.6133321E-04)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2397795 magnetization      -0.0490031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60601.11684853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.87134225
  PAW double counting   =     78880.69739623   -84544.64412368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.58469016
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97442654 eV

  energy without entropy =    -1002.97442654  energy(sigma->0) =    -1002.97442654


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




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


    POTLOK:  cpu time      0.4857: real time      0.4871
    SETDIJ:  cpu time      1.6740: real time      1.6789
    TRIAL :  cpu time      1.8469: real time      1.8532
    CORREC:  cpu time     11.9484: real time     11.9852
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time     16.1050: real time     16.1553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6178589E-04  (-0.3040869E-05)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2319891 magnetization      -0.0489712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60601.14411824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.87065197
  PAW double counting   =     78880.71062842   -84544.69429033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.51985750
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97448832 eV

  energy without entropy =    -1002.97448832  energy(sigma->0) =    -1002.97448832


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




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


    POTLOK:  cpu time      0.4405: real time      0.4418
    SETDIJ:  cpu time      1.6759: real time      1.6808
    TRIAL :  cpu time      1.7744: real time      1.7808
    CORREC:  cpu time      3.0113: real time      3.0209
    CHARGE:  cpu time      0.1695: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      7.0726: real time      7.0955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2305228E-03  (-0.1866886E-03)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2337290 magnetization      -0.0489729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.20627804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.81474926
  PAW double counting   =     78879.86134864   -84543.58050878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.66652729
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97471884 eV

  energy without entropy =    -1002.97471884  energy(sigma->0) =    -1002.97471884


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




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


    POTLOK:  cpu time      0.4405: real time      0.4418
    SETDIJ:  cpu time      1.6729: real time      1.6779
    TRIAL :  cpu time      1.8067: real time      1.8130
    CORREC:  cpu time      2.9378: real time      2.9484
    CHARGE:  cpu time      0.1681: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.0272: real time      7.0510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808773E-03  (-0.2581913E-04)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2345458 magnetization      -0.0489850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.52579781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.82798697
  PAW double counting   =     78880.14544499   -84544.01780951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.20722172
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97489972 eV

  energy without entropy =    -1002.97489972  energy(sigma->0) =    -1002.97489972


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




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


    POTLOK:  cpu time      0.5044: real time      0.5060
    SETDIJ:  cpu time      1.6727: real time      1.6775
    TRIAL :  cpu time      1.7744: real time      1.7805
    CORREC:  cpu time      2.9697: real time      2.9789
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.0697: real time      7.0921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2480252E-04  (-0.1105351E-04)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2346726 magnetization      -0.0490107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.66884155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.83460386
  PAW double counting   =     78880.17660679   -84544.10691401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.01287697
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97492452 eV

  energy without entropy =    -1002.97492452  energy(sigma->0) =    -1002.97492452


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




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


    POTLOK:  cpu time      0.5144: real time      0.5160
    SETDIJ:  cpu time      1.6742: real time      1.6791
    TRIAL :  cpu time      1.7884: real time      1.7947
    CORREC:  cpu time     11.7948: real time     11.8315
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time     15.9150: real time     15.9652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125403E-04  (-0.1485758E-04)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2368079 magnetization      -0.0491195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.67553733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.83670200
  PAW double counting   =     78879.92991534   -84543.83464134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.03387181
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97493578 eV

  energy without entropy =    -1002.97493578  energy(sigma->0) =    -1002.97493578


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




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


    POTLOK:  cpu time      0.4524: real time      0.4539
    SETDIJ:  cpu time      1.6754: real time      1.6803
    TRIAL :  cpu time      1.7402: real time      1.7464
    CORREC:  cpu time      2.9415: real time      2.9508
    CHARGE:  cpu time      0.1535: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      6.9638: real time      6.9865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1686368E-04  (-0.6590144E-04)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2372565 magnetization      -0.0490888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60600.98247046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86194380
  PAW double counting   =     78878.46618366   -84542.31000922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.81306406
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97491891 eV

  energy without entropy =    -1002.97491891  energy(sigma->0) =    -1002.97491891


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




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


    POTLOK:  cpu time      0.4554: real time      0.4569
    SETDIJ:  cpu time      1.6737: real time      1.6785
    TRIAL :  cpu time      1.7805: real time      1.7866
    CORREC:  cpu time      3.0737: real time      3.0833
    CHARGE:  cpu time      0.1474: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.1316: real time      7.1545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6439608E-04  (-0.7712483E-05)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2371039 magnetization      -0.0490517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60601.08494746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86521476
  PAW double counting   =     78878.67071398   -84542.57494335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.65351860
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97498331 eV

  energy without entropy =    -1002.97498331  energy(sigma->0) =    -1002.97498331


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




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


    POTLOK:  cpu time      0.4702: real time      0.4718
    SETDIJ:  cpu time      1.6701: real time      1.6747
    TRIAL :  cpu time      1.9350: real time      1.9415
    CORREC:  cpu time      2.9523: real time      2.9614
    EDDIAG:  cpu time      0.4514: real time      0.4530
    CHARGE:  cpu time      0.1423: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.6221: real time      7.6464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6362767E-05  (-0.4255474E-05)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2363111 magnetization      -0.0490189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13787971
  Ewald energy   TEWEN  =     -1590.75242466
  -Hartree energ DENC   =    -60601.08968170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86398658
  PAW double counting   =     78878.83826099   -84542.76075999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.62929291
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97498967 eV

  energy without entropy =    -1002.97498967  energy(sigma->0) =    -1002.97498967


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


  average scaling for gradient   0.2823


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5088       2-105.7676       3-105.7684       4-105.7695       5-105.7179
       6-105.7177       7-105.7174       8-105.8197       9-105.8146      10-105.7587
      11-105.7595      12-105.7945      13-105.9063      14-105.8117      15-105.7603
      16-105.7951      17-105.7951      18-105.9123      19-105.9126      20 -84.8745
      21 -84.9511      22 -84.9512      23 -85.0948      24 -84.8761      25 -85.1014
      26 -84.9709      27 -84.8814      28 -84.9498      29 -85.0998      30 -84.8755
      31 -84.9686      32 -84.9643      33 -84.8803      34 -84.9193      35 -84.8791
      36 -84.9182      37 -84.9167      38-125.1802      39-125.2559      40-125.2566
      41-125.2761      42-125.2726      43-125.5263      44-125.2219      45-125.1832
      46-125.2233      47-125.1633      48-125.5346      49-125.1626      50-125.2568
      51-125.2681      52-125.5335      53-125.2214      54-125.1828      55-125.1612
      56-125.0868      57-125.1835      58-125.1849      59-125.2770      60-125.2738
      61-125.2656      62-125.1842      63-125.0877      64-125.0888      65-125.2072
      66-125.1653      67-125.0791      68-125.1678      69-125.0799      70-125.1992
      71-125.2014      72-125.1671      73-125.0787      74-125.1270      75-125.2054
      76-125.2046      77-125.2280      78-125.2238      79-125.3449      80-125.1736
      81-125.1284      82-125.1701      83-125.1263      84-125.3507      85-125.1307
      86-125.2322      87-125.2000      88-125.1340      89-125.1737      90-125.1255
      91-125.3425      92-125.1668      93-125.2425      94-125.2399      95-125.2386
      96-125.3285      97-125.1702      98-125.1686      99-125.3296     100-125.3321
     101-125.2463     102-125.2417     103-125.2406     104-125.1875     105-125.1877
     106-125.2373     107-125.2389     108-125.1847     109-125.2342
 
 
 
 E-fermi :   0.7017     XC(G=0):  -6.2608     alpha+bet : -5.9011

 Fermi energy:         0.7017451879

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7544      1.00000
      2    -106.7378      1.00000
      3    -106.7375      1.00000
      4    -106.7315      1.00000
      5    -106.6442      1.00000
      6    -106.6394      1.00000
      7    -106.6365      1.00000
      8    -106.6196      1.00000
      9    -106.6188      1.00000
     10    -106.6186      1.00000
     11    -106.5936      1.00000
     12    -106.5928      1.00000
     13    -106.5919      1.00000
     14    -106.5845      1.00000
     15    -106.5835      1.00000
     16    -106.5830      1.00000
     17    -106.5404      1.00000
     18    -106.5404      1.00000
     19    -106.5402      1.00000
     20     -69.6953      1.00000
     21     -69.6938      1.00000
     22     -69.6472      1.00000
     23     -66.4807      1.00000
     24     -66.4806      1.00000
     25     -66.4747      1.00000
     26     -66.4677      1.00000
     27     -66.4675      1.00000
     28     -66.4614      1.00000
     29     -66.4528      1.00000
     30     -66.4523      1.00000
     31     -66.4463      1.00000
     32     -66.3851      1.00000
     33     -66.3803      1.00000
     34     -66.3776      1.00000
     35     -66.3732      1.00000
     36     -66.3684      1.00000
     37     -66.3655      1.00000
     38     -66.3613      1.00000
     39     -66.3609      1.00000
     40     -66.3603      1.00000
     41     -66.3600      1.00000
     42     -66.3562      1.00000
     43     -66.3530      1.00000
     44     -66.3496      1.00000
     45     -66.3494      1.00000
     46     -66.3491      1.00000
     47     -66.3356      1.00000
     48     -66.3351      1.00000
     49     -66.3347      1.00000
     50     -66.3346      1.00000
     51     -66.3341      1.00000
     52     -66.3329      1.00000
     53     -66.3274      1.00000
     54     -66.3263      1.00000
     55     -66.3258      1.00000
     56     -66.3237      1.00000
     57     -66.3229      1.00000
     58     -66.3218      1.00000
     59     -66.3147      1.00000
     60     -66.3138      1.00000
     61     -66.3129      1.00000
     62     -66.3099      1.00000
     63     -66.3086      1.00000
     64     -66.3082      1.00000
     65     -66.2996      1.00000
     66     -66.2987      1.00000
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    499       9.6332      0.00000
    500       9.8107      0.00000
 Fermi energy:         0.7017451879

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8510      1.00000
      2    -106.7379      1.00000
      3    -106.7375      1.00000
      4    -106.7315      1.00000
      5    -106.6442      1.00000
      6    -106.6393      1.00000
      7    -106.6365      1.00000
      8    -106.6196      1.00000
      9    -106.6188      1.00000
     10    -106.6186      1.00000
     11    -106.5936      1.00000
     12    -106.5928      1.00000
     13    -106.5919      1.00000
     14    -106.5845      1.00000
     15    -106.5835      1.00000
     16    -106.5830      1.00000
     17    -106.5404      1.00000
     18    -106.5403      1.00000
     19    -106.5402      1.00000
     20     -69.7729      1.00000
     21     -69.7723      1.00000
     22     -69.7190      1.00000
     23     -66.4808      1.00000
     24     -66.4806      1.00000
     25     -66.4748      1.00000
     26     -66.4678      1.00000
     27     -66.4676      1.00000
     28     -66.4615      1.00000
     29     -66.4527      1.00000
     30     -66.4522      1.00000
     31     -66.4462      1.00000
     32     -66.3850      1.00000
     33     -66.3802      1.00000
     34     -66.3776      1.00000
     35     -66.3732      1.00000
     36     -66.3683      1.00000
     37     -66.3655      1.00000
     38     -66.3613      1.00000
     39     -66.3609      1.00000
     40     -66.3603      1.00000
     41     -66.3600      1.00000
     42     -66.3562      1.00000
     43     -66.3530      1.00000
     44     -66.3496      1.00000
     45     -66.3494      1.00000
     46     -66.3491      1.00000
     47     -66.3356      1.00000
     48     -66.3351      1.00000
     49     -66.3347      1.00000
     50     -66.3346      1.00000
     51     -66.3341      1.00000
     52     -66.3329      1.00000
     53     -66.3274      1.00000
     54     -66.3263      1.00000
     55     -66.3258      1.00000
     56     -66.3237      1.00000
     57     -66.3229      1.00000
     58     -66.3218      1.00000
     59     -66.3147      1.00000
     60     -66.3138      1.00000
     61     -66.3128      1.00000
     62     -66.3099      1.00000
     63     -66.3086      1.00000
     64     -66.3082      1.00000
     65     -66.2996      1.00000
     66     -66.2987      1.00000
     67     -66.2982      1.00000
     68     -66.2816      1.00000
     69     -66.2814      1.00000
     70     -66.2813      1.00000
     71     -66.2703      1.00000
     72     -66.2702      1.00000
     73     -66.2698      1.00000
     74     -66.2588      1.00000
     75     -66.2587      1.00000
     76     -66.2584      1.00000
     77     -24.4221      1.00000
     78     -24.3360      1.00000
     79     -24.3337      1.00000
     80     -24.3162      1.00000
     81     -24.2595      1.00000
     82     -24.2513      1.00000
     83     -24.2490      1.00000
     84     -24.1943      1.00000
     85     -24.1919      1.00000
     86     -24.1690      1.00000
     87     -24.1590      1.00000
     88     -24.1586      1.00000
     89     -24.1357      1.00000
     90     -24.1249      1.00000
     91     -24.1229      1.00000
     92     -24.0836      1.00000
     93     -24.0829      1.00000
     94     -24.0727      1.00000
     95     -22.1299      1.00000
     96     -22.1278      1.00000
     97     -22.1153      1.00000
     98     -22.0922      1.00000
     99     -22.0911      1.00000
    100     -22.0494      1.00000
    101     -22.0307      1.00000
    102     -22.0302      1.00000
    103     -22.0133      1.00000
    104     -22.0044      1.00000
    105     -22.0040      1.00000
    106     -21.9390      1.00000
    107     -21.9381      1.00000
    108     -21.8974      1.00000
    109     -21.8973      1.00000
    110     -21.8573      1.00000
    111     -21.8448      1.00000
    112     -21.8203      1.00000
    113     -21.7875      1.00000
    114     -21.7850      1.00000
    115     -21.7587      1.00000
    116     -21.7342      1.00000
    117     -21.7317      1.00000
    118     -21.7262      1.00000
    119     -21.7260      1.00000
    120     -21.7245      1.00000
    121     -21.7184      1.00000
    122     -21.7021      1.00000
    123     -21.6954      1.00000
    124     -21.6895      1.00000
    125     -21.6892      1.00000
    126     -21.6855      1.00000
    127     -21.6837      1.00000
    128     -21.6815      1.00000
    129     -21.6776      1.00000
    130     -21.6774      1.00000
    131     -21.6682      1.00000
    132     -21.6671      1.00000
    133     -21.6630      1.00000
    134     -21.6601      1.00000
    135     -21.6590      1.00000
    136     -21.6436      1.00000
    137     -21.6415      1.00000
    138     -21.6332      1.00000
    139     -21.6270      1.00000
    140     -21.6260      1.00000
    141     -21.6139      1.00000
    142     -21.6120      1.00000
    143     -21.6060      1.00000
    144     -21.5992      1.00000
    145     -21.5987      1.00000
    146     -21.5886      1.00000
    147     -21.5876      1.00000
    148     -21.5872      1.00000
    149     -12.5784      1.00000
    150     -12.1281      1.00000
    151     -12.0682      1.00000
    152     -11.8944      1.00000
    153     -11.8922      1.00000
    154     -11.8511      1.00000
    155     -11.8497      1.00000
    156     -11.5967      1.00000
    157     -11.5952      1.00000
    158     -11.3898      1.00000
    159     -11.3399      1.00000
    160     -11.3385      1.00000
    161     -11.3337      1.00000
    162     -11.2972      1.00000
    163     -11.2969      1.00000
    164     -11.2638      1.00000
    165     -11.2544      1.00000
    166     -11.2536      1.00000
    167     -10.1868      1.00000
    168     -10.0184      1.00000
    169     -10.0171      1.00000
    170      -9.9587      1.00000
    171      -9.9558      1.00000
    172      -9.9555      1.00000
    173      -9.8997      1.00000
    174      -9.7331      1.00000
    175      -9.7322      1.00000
    176      -9.5540      1.00000
    177      -9.5517      1.00000
    178      -9.1273      1.00000
    179      -9.1252      1.00000
    180      -9.1167      1.00000
    181      -9.1160      1.00000
    182      -9.0401      1.00000
    183      -8.9833      1.00000
    184      -8.9642      1.00000
    185      -8.9610      1.00000
    186      -8.9025      1.00000
    187      -8.8902      1.00000
    188      -8.8897      1.00000
    189      -8.8103      1.00000
    190      -8.8094      1.00000
    191      -8.7711      1.00000
    192      -8.7708      1.00000
    193      -8.7588      1.00000
    194      -8.7326      1.00000
    195      -8.7311      1.00000
    196      -8.7101      1.00000
    197      -8.7079      1.00000
    198      -8.7074      1.00000
    199      -8.5809      1.00000
    200      -8.5425      1.00000
    201      -8.5399      1.00000
    202      -8.5382      1.00000
    203      -8.5250      1.00000
    204      -8.5177      1.00000
    205      -8.4967      1.00000
    206      -8.4961      1.00000
    207      -8.4483      1.00000
    208      -8.4370      1.00000
    209      -8.4270      1.00000
    210      -8.4250      1.00000
    211      -8.4030      1.00000
    212      -8.4018      1.00000
    213      -8.3551      1.00000
    214      -8.2093      1.00000
    215      -8.2063      1.00000
    216      -8.1406      1.00000
    217      -8.1400      1.00000
    218      -8.1119      1.00000
    219      -8.0435      1.00000
    220      -7.9461      1.00000
    221      -6.5606      1.00000
    222      -6.4510      1.00000
    223      -6.4475      1.00000
    224      -6.4122      1.00000
    225      -6.3892      1.00000
    226      -6.3436      1.00000
    227      -6.3430      1.00000
    228      -6.3341      1.00000
    229      -6.3331      1.00000
    230      -6.3063      1.00000
    231      -6.2942      1.00000
    232      -6.2758      1.00000
    233      -6.2748      1.00000
    234      -6.2171      1.00000
    235      -6.2023      1.00000
    236      -6.1998      1.00000
    237      -6.1800      1.00000
    238      -6.1797      1.00000
    239      -6.1440      1.00000
    240      -6.1090      1.00000
    241      -6.1087      1.00000
    242      -6.0562      1.00000
    243      -6.0557      1.00000
    244      -6.0110      1.00000
    245      -5.9601      1.00000
    246      -5.9599      1.00000
    247      -5.9440      1.00000
    248      -5.7752      1.00000
    249      -5.6010      1.00000
    250      -5.5826      1.00000
    251      -5.5318      1.00000
    252      -5.5152      1.00000
    253      -5.4646      1.00000
    254      -5.4631      1.00000
    255      -5.4277      1.00000
    256      -5.4053      1.00000
    257      -5.3937      1.00000
    258      -5.3901      1.00000
    259      -5.3883      1.00000
    260      -5.3476      1.00000
    261      -5.3472      1.00000
    262      -5.3154      1.00000
    263      -5.3129      1.00000
    264      -5.2162      1.00000
    265      -5.2144      1.00000
    266      -5.2086      1.00000
    267      -5.1973      1.00000
    268      -5.1354      1.00000
    269      -5.1345      1.00000
    270      -5.1294      1.00000
    271      -5.1283      1.00000
    272      -5.1274      1.00000
    273      -5.0997      1.00000
    274      -5.0977      1.00000
    275      -5.0643      1.00000
    276      -5.0634      1.00000
    277      -5.0630      1.00000
    278      -5.0415      1.00000
    279      -5.0404      1.00000
    280      -5.0366      1.00000
    281      -5.0359      1.00000
    282      -5.0268      1.00000
    283      -5.0250      1.00000
    284      -5.0249      1.00000
    285      -5.0130      1.00000
    286      -5.0126      1.00000
    287      -5.0120      1.00000
    288      -4.9913      1.00000
    289      -4.9907      1.00000
    290      -4.9900      1.00000
    291      -4.9621      1.00000
    292      -4.9565      1.00000
    293      -4.9557      1.00000
    294      -4.9380      1.00000
    295      -4.9374      1.00000
    296      -4.9237      1.00000
    297      -4.9229      1.00000
    298      -4.9212      1.00000
    299      -4.9012      1.00000
    300      -4.8753      1.00000
    301      -4.8750      1.00000
    302      -4.8637      1.00000
    303      -4.8193      1.00000
    304      -4.8182      1.00000
    305      -4.7977      1.00000
    306      -4.7628      1.00000
    307      -4.7625      1.00000
    308      -4.7462      1.00000
    309      -4.7456      1.00000
    310      -4.6673      1.00000
    311      -4.0754      1.00000
    312      -4.0709      1.00000
    313      -3.9937      1.00000
    314      -3.9828      1.00000
    315      -3.9816      1.00000
    316      -3.9470      1.00000
    317      -3.9466      1.00000
    318      -3.9342      1.00000
    319      -3.9180      1.00000
    320      -3.9165      1.00000
    321      -3.9048      1.00000
    322      -3.8894      1.00000
    323      -3.8858      1.00000
    324      -3.8849      1.00000
    325      -3.8695      1.00000
    326      -3.8483      1.00000
    327      -3.8481      1.00000
    328      -3.8220      1.00000
    329      -3.8208      1.00000
    330      -3.8193      1.00000
    331      -3.8058      1.00000
    332      -3.7833      1.00000
    333      -3.7562      1.00000
    334      -3.7558      1.00000
    335      -3.7156      1.00000
    336      -3.7150      1.00000
    337      -3.7009      1.00000
    338      -3.6029      1.00000
    339      -3.5083      1.00000
    340      -3.5064      1.00000
    341      -3.4216      1.00000
    342      -3.4205      1.00000
    343      -3.3887      1.00000
    344      -3.3880      1.00000
    345      -3.3444      1.00000
    346      -3.3432      1.00000
    347      -3.2839      1.00000
    348      -3.2835      1.00000
    349      -3.2507      1.00000
    350      -3.2500      1.00000
    351      -3.2458      1.00000
    352      -3.2345      1.00000
    353      -3.2185      1.00000
    354      -3.2175      1.00000
    355      -3.1959      1.00000
    356      -3.1957      1.00000
    357      -3.1888      1.00000
    358      -3.1281      1.00000
    359      -3.1003      1.00000
    360      -3.0911      1.00000
    361      -3.0911      1.00000
    362      -3.0872      1.00000
    363      -3.0502      1.00000
    364      -3.0181      1.00000
    365      -0.3411      1.00000
    366      -0.3402      1.00000
    367      -0.2713      1.00000
    368      -0.2457      1.00000
    369      -0.2403      1.00000
    370       1.7379      0.00000
    371       3.5206      0.00000
    372       4.1067      0.00000
    373       4.5287      0.00000
    374       4.5314      0.00000
    375       4.6300      0.00000
    376       4.7767      0.00000
    377       4.7782      0.00000
    378       4.8481      0.00000
    379       5.0932      0.00000
    380       5.3550      0.00000
    381       5.3926      0.00000
    382       5.3972      0.00000
    383       5.5218      0.00000
    384       5.6099      0.00000
    385       5.6120      0.00000
    386       5.6173      0.00000
    387       5.6425      0.00000
    388       5.6462      0.00000
    389       5.6656      0.00000
    390       5.6680      0.00000
    391       6.0616      0.00000
    392       6.0683      0.00000
    393       6.0804      0.00000
    394       6.3075      0.00000
    395       6.3935      0.00000
    396       6.4697      0.00000
    397       6.5138      0.00000
    398       6.5487      0.00000
    399       6.5557      0.00000
    400       6.6880      0.00000
    401       6.7801      0.00000
    402       6.7853      0.00000
    403       6.8263      0.00000
    404       6.8334      0.00000
    405       6.8666      0.00000
    406       6.9080      0.00000
    407       6.9133      0.00000
    408       6.9500      0.00000
    409       6.9591      0.00000
    410       6.9632      0.00000
    411       6.9719      0.00000
    412       6.9838      0.00000
    413       6.9894      0.00000
    414       7.0326      0.00000
    415       7.0365      0.00000
    416       7.0493      0.00000
    417       7.0723      0.00000
    418       7.0768      0.00000
    419       7.1138      0.00000
    420       7.1213      0.00000
    421       7.2576      0.00000
    422       7.2803      0.00000
    423       7.2934      0.00000
    424       7.3092      0.00000
    425       7.4163      0.00000
    426       7.4516      0.00000
    427       7.4630      0.00000
    428       7.4733      0.00000
    429       7.4784      0.00000
    430       7.5000      0.00000
    431       7.5118      0.00000
    432       7.5462      0.00000
    433       7.5569      0.00000
    434       7.5677      0.00000
    435       7.5914      0.00000
    436       7.6000      0.00000
    437       7.6179      0.00000
    438       7.6799      0.00000
    439       7.6859      0.00000
    440       7.6933      0.00000
    441       7.7541      0.00000
    442       7.7653      0.00000
    443       7.8003      0.00000
    444       7.8221      0.00000
    445       7.8395      0.00000
    446       7.9094      0.00000
    447       7.9180      0.00000
    448       7.9258      0.00000
    449       7.9590      0.00000
    450       7.9722      0.00000
    451       8.0000      0.00000
    452       8.0051      0.00000
    453       8.0244      0.00000
    454       8.1122      0.00000
    455       8.1491      0.00000
    456       8.1873      0.00000
    457       8.1923      0.00000
    458       8.2315      0.00000
    459       8.2639      0.00000
    460       8.2892      0.00000
    461       8.3447      0.00000
    462       8.3689      0.00000
    463       8.3817      0.00000
    464       8.4079      0.00000
    465       8.4302      0.00000
    466       8.4632      0.00000
    467       8.4834      0.00000
    468       8.4907      0.00000
    469       8.5430      0.00000
    470       8.5738      0.00000
    471       8.6080      0.00000
    472       8.6881      0.00000
    473       8.7530      0.00000
    474       8.7729      0.00000
    475       8.8087      0.00000
    476       8.8195      0.00000
    477       8.8477      0.00000
    478       8.8616      0.00000
    479       8.8952      0.00000
    480       8.9302      0.00000
    481       8.9716      0.00000
    482       8.9963      0.00000
    483       9.0228      0.00000
    484       9.0474      0.00000
    485       9.0724      0.00000
    486       9.0905      0.00000
    487       9.1256      0.00000
    488       9.1746      0.00000
    489       9.2142      0.00000
    490       9.2557      0.00000
    491       9.2855      0.00000
    492       9.3314      0.00000
    493       9.3736      0.00000
    494       9.4099      0.00000
    495       9.4720      0.00000
    496       9.5046      0.00000
    497       9.5555      0.00000
    498       9.6071      0.00000
    499       9.6766      0.00000
    500       9.7370      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.042  16.001 -16.289   0.000  -0.059  -0.001   0.000  -0.053
 16.001   3.729  -6.570  -0.000   0.014   0.000  -0.000   0.014
-16.289  -6.570  15.445   0.000  -0.018  -0.000   0.000  -0.002
  0.000  -0.000   0.000 -73.102   0.001  -0.001 -63.739   0.001
 -0.059   0.014  -0.018   0.001 -73.077  -0.000   0.001 -63.718
 -0.001   0.000  -0.000  -0.001  -0.000 -73.100  -0.001  -0.000
  0.000  -0.000   0.000 -63.739   0.001  -0.001 -55.630   0.001
 -0.053   0.014  -0.002   0.001 -63.718  -0.000   0.001 -55.611
 -0.001   0.000  -0.000  -0.001  -0.000 -63.738  -0.001  -0.000
  0.000  -0.000   0.001   8.719   0.000  -0.000   5.129   0.000
 -0.068  -0.010   0.071   0.000   8.720  -0.000   0.000   5.131
 -0.002  -0.000   0.001  -0.000  -0.000   8.719  -0.000  -0.000
 -0.001   0.000  -0.000  -0.002  -0.000   0.005  -0.003  -0.000
  0.001  -0.000   0.001  -0.058   0.000  -0.000  -0.048   0.000
  0.015   0.000  -0.006  -0.000  -0.071   0.001  -0.000  -0.063
 -0.000   0.000  -0.000  -0.000  -0.001  -0.058  -0.000  -0.001
  0.001  -0.000   0.001   0.005   0.000  -0.000   0.006   0.000
  0.001  -0.000   0.001  -0.002  -0.000   0.008  -0.001  -0.000
 -0.001   0.000  -0.001   0.056  -0.000  -0.000   0.051  -0.000
 -0.013   0.000   0.010   0.000   0.048  -0.001   0.000   0.048
  0.000  -0.000   0.000  -0.000   0.001   0.056  -0.000   0.001
 -0.001   0.000  -0.001   0.008   0.000   0.004   0.005   0.000
 -0.000   0.000  -0.000   0.006   0.000  -0.020   0.006   0.000
  0.000  -0.000   0.000  -0.054   0.000   0.000  -0.050  -0.000
  0.008   0.002   0.004   0.000  -0.028   0.001   0.000  -0.022
 -0.000   0.000   0.000   0.000  -0.001  -0.054   0.000  -0.001
  0.000  -0.000   0.000  -0.020  -0.000  -0.008  -0.021  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.001  -0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005  -0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000   0.000  -0.013  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.992  16.008 -16.328   0.000  -0.051  -0.001   0.000  -0.044
 16.008   3.755  -6.479  -0.000   0.012   0.001  -0.000   0.009
-16.328  -6.479  15.928   0.001   0.012  -0.001   0.000   0.006
  0.000  -0.000   0.001 -73.167   0.000  -0.000 -63.800   0.000
 -0.051   0.012   0.012   0.000 -73.134  -0.000   0.000 -63.772
 -0.001   0.001  -0.001  -0.000  -0.000 -73.168  -0.000  -0.000
  0.000  -0.000   0.000 -63.800   0.000  -0.000 -55.680   0.000
 -0.044   0.009   0.006   0.000 -63.772  -0.000   0.000 -55.657
 -0.001   0.000  -0.000  -0.000  -0.000 -63.800  -0.000  -0.000
  0.001   0.000  -0.001   8.607  -0.001   0.001   5.045  -0.001
 -0.037  -0.004  -0.023  -0.001   8.629   0.000  -0.001   5.066
 -0.002  -0.000   0.001   0.001   0.000   8.605   0.001   0.000
 -0.000  -0.000   0.000  -0.006  -0.000   0.014  -0.005  -0.000
  0.000   0.000  -0.001  -0.049   0.000  -0.000  -0.044   0.000
  0.021  -0.006   0.005  -0.000  -0.079   0.001  -0.000  -0.072
 -0.000  -0.000   0.000  -0.000  -0.001  -0.049  -0.000  -0.001
 -0.000   0.001  -0.001   0.013   0.000   0.003   0.013   0.000
 -0.000   0.000   0.001   0.002   0.000  -0.001   0.002   0.000
  0.000  -0.000  -0.001   0.042  -0.000   0.000   0.036  -0.000
 -0.024   0.004   0.014   0.000   0.052  -0.001   0.000   0.047
  0.000   0.000   0.000   0.000   0.001   0.042   0.000   0.001
  0.001  -0.000  -0.001  -0.001  -0.000   0.000  -0.002  -0.000
  0.001   0.000  -0.000   0.001  -0.000  -0.007   0.002   0.000
 -0.001  -0.001   0.000  -0.011   0.001  -0.000  -0.010   0.001
  0.024   0.003  -0.002  -0.000  -0.003   0.001  -0.000   0.003
 -0.000   0.000   0.000  -0.000  -0.001  -0.011   0.000  -0.001
 -0.002  -0.001   0.000  -0.009  -0.000  -0.003  -0.012  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.000   0.003   0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.000  -0.013  -0.000   0.001  -0.010
 -0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.003  -0.002  -0.000   0.001  -0.001  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000  -0.002  -0.000  -0.000   0.002   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000
  0.007   1.037  -0.001   0.003   0.280  -0.001  -0.003  -0.300   0.001   0.000   0.009  -0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.003  -0.000   2.185   0.004  -0.001  -0.220  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.210   0.001   0.000   0.007  -0.000  -0.000   0.000  -0.084   0.000
 -0.000  -0.001   0.000  -0.001  -0.001   2.190   0.001   0.001  -0.226  -0.000  -0.000   0.007   0.126  -0.001  -0.000   0.097
 -0.000  -0.003   0.000  -0.220  -0.004   0.001   0.264   0.005  -0.001  -0.007  -0.000   0.000   0.042  -0.102   0.001   0.000
  0.002  -0.300   0.001  -0.004  -0.210   0.001   0.005   0.251  -0.001  -0.000  -0.007   0.000   0.000  -0.000   0.092  -0.000
  0.000   0.001  -0.000   0.001   0.001  -0.226  -0.001  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
 -0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.001   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.004   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000  -0.000   0.002
  0.000   0.002   0.000  -0.039  -0.000   0.126   0.042   0.000  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.102  -0.000   0.001   0.002  -0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.092   0.000  -0.000  -0.004  -0.000   0.000   0.000   1.999  -0.000
  0.000   0.001   0.000  -0.000   0.000   0.097   0.000  -0.000  -0.105  -0.000   0.000   0.002  -0.000   0.000  -0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.043   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005   0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.006  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.005
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.004  -0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.002
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005   0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006   0.000
 -0.000   0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.002   0.000  -0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.354  -0.002  -0.006  -0.385   0.002   0.000   0.011  -0.000  -0.002   0.002  -0.018  -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   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000  -0.000  -0.011   0.074  -0.001   0.000
 -0.000   0.354  -0.000   0.002   0.133  -0.001  -0.002  -0.147   0.001   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.002   0.000  -0.000  -0.001   0.024   0.000   0.001  -0.030  -0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.012  -0.080   0.001  -0.000
  0.000  -0.385   0.001  -0.002  -0.147   0.001   0.003   0.163  -0.001  -0.000  -0.005   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.002  -0.000   0.000   0.001  -0.030  -0.000  -0.001   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.080
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.005   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.012   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.074  -0.000   0.000  -0.080  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.001   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000   0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000   0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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      0.2500: real time      0.2507
    STRESS:  cpu time      2.6725: real time      2.6807
    FORCOR:  cpu time      0.4111: real time      0.4124
    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   731.13788   731.13788   731.13788
  Ewald     678.63811   687.85667 -2957.55191     0.25024   -13.21689    -3.65518
  Hartree 21287.77318 21298.65921 18014.55506    -0.70621   -12.08555    -3.75146
  E(xc)   -4262.98850 -4262.97979 -4262.60850     0.01140     0.00477    -0.00124
  Local  -38097.01980-38117.56726-31194.92743     0.44928    25.36199     7.46798
  n-local  1640.01086  1640.02519  1639.52679     0.01702    -0.02979     0.03506
  augment  4108.53719  4108.57321  4109.96625     0.03640    -0.02096    -0.03210
  Kinetic 13913.80882 13914.16047 13919.82169    -0.03304    -0.02021    -0.02536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10227    -0.13442    -0.08017     0.02509    -0.00664     0.03770
  in kB      -0.06694    -0.08798    -0.05247     0.01642    -0.00435     0.02468
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.97
      direct lattice vectors                 reciprocal lattice vectors
    13.782519670 -0.000155856  0.000088767     0.072556147  0.041891678  0.000001650
    -6.891722155 11.936423494 -0.000769672     0.000000947  0.083777736  0.000006014
     0.000278286 -0.001068186 14.880129813    -0.000000433  0.000004083  0.067203715

  length of vectors
    13.782519671 13.783107077 14.880129854     0.083781306  0.083777736  0.067203715


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.395E+01 0.264E+01 -.180E+03   0.372E+01 -.267E+01 0.168E+03   0.103E+00 0.531E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.411E+00 0.649E+00 -.801E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.835E+00 0.133E-01 -.835E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.392E+00 -.748E+00 -.799E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.787E+02 0.122E+03   0.498E+00 0.137E+00 0.338E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.410E+00 0.341E+00 0.387E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.138E+00 -.559E+00 0.361E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.374E+00 -.789E+00 -.765E+00
   -.168E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.445E+00 0.644E+00 -.768E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.543E+00 0.694E+00 0.530E+00
   0.413E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.342E+00 -.869E+00 0.528E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.757E+00 0.710E-01 0.404E+00
   -.348E+03 0.331E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.658E-01 0.581E+00 0.575E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.823E+00 -.505E-01 -.690E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.936E+00 0.259E-01 0.510E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.495E+00 0.590E+00 0.469E+00
   0.193E+03 0.129E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.277E+00 -.719E+00 0.415E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.538E+00 -.316E+00 0.663E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.560E+00 -.252E+00 0.607E+00
   -.275E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.150E+00 0.201E+00 0.217E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.183E+00 0.186E+00 0.291E+00
   0.101E+03 0.421E+02 -.925E+02   -.101E+03 -.422E+02 0.922E+02   -.261E+00 0.548E-01 0.299E+00
   0.168E+03 0.142E+03 -.106E+03   -.168E+03 -.143E+03 0.105E+03   0.437E+00 0.471E+00 0.399E+00
   0.111E+03 0.325E+02 -.662E+02   -.111E+03 -.326E+02 0.660E+02   -.248E+00 0.231E-01 0.225E+00
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 -----------------------------------------------------------------------------------------------
   0.331E+00 0.164E+01 -.118E+02   -.128E-11 -.136E-11 -.256E-12   -.549E+00 -.182E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88661      3.98174      5.88833        -0.120900      0.025117      0.023742
     -3.74871     11.90278     13.36423         0.000726      0.001744     -0.003285
     -1.54173      2.73866     13.36404         0.000467     -0.000404     -0.002380
      5.29182      9.23166     13.36393         0.001690     -0.001404     -0.001785
      8.43736      9.19546      1.54687         0.002115     -0.004393      0.001273
      1.60169      2.71043      1.54829         0.004727      0.002049      0.002644
     10.63641      0.03281      1.54864        -0.002663     -0.000609      0.002807
     -1.59766      5.25387      8.39852         0.002818      0.006663      0.001759
      3.14190      7.92442      8.39836        -0.003212     -0.000540      0.000842
     10.01742      3.94540      3.43211         0.000511      0.001824     -0.002523
      5.29937      1.28852      3.43256         0.001433     -0.000905     -0.002770
      1.54531      5.21786     11.45344         0.004661     -0.002394      0.006381
      8.43292      1.24397      6.49222        -0.001816     -0.001218     -0.006099
     -1.54200     10.69726      8.39794         0.005957     -0.004756      0.001269
      5.35741      6.70385      3.43162         0.000348     -0.001132     -0.001058
      1.60048     10.66585     11.45546        -0.001315      0.004929      0.010099
     -3.14201      7.99166     11.45296         0.001872     -0.000981      0.003249
      8.49001      6.68038      6.49093         0.001229      0.000071     -0.006624
      3.75949      4.01305      6.48986         0.001979      0.001063     -0.002807
     -1.54124      2.74415      1.62639        -0.003483      0.005749      0.009678
     -1.53078     10.69882     11.53304         0.003393      0.000251     -0.000313
     -1.60350      5.26365     11.53418         0.001167      0.002957     -0.001624
      5.28411      1.28480      6.59546        -0.005555      0.006203      0.004113
      5.28729      9.23178      1.62610        -0.002939     -0.012763      0.014868
      5.36398      6.72422      6.59152         0.005822      0.000937      0.003713
     -3.13899      7.99494      8.31455         0.009554      0.000563      0.001538
      3.75101      4.02729      3.33787        -0.009145      0.003284     -0.001886
      3.13707      7.91592     11.53304        -0.001099      0.000750      0.000414
     10.02619      3.93423      6.59393        -0.019381     -0.009463     -0.002308
     -3.74544     11.90042      1.62594         0.012248      0.003307      0.012682
      1.54263      5.21502      8.31385        -0.001826      0.005306     -0.001221
      1.60651     10.66605      8.31551         0.003326     -0.011116      0.008386
      8.42113      1.23400      3.33925         0.006134     -0.004991     -0.016226
      8.42519      9.19778     13.28694        -0.003246     -0.004745     -0.001125
      8.50666      6.67766      3.33880        -0.000160      0.013860     -0.012111
     10.64705      0.04223     13.28815         0.007500      0.003655      0.003201
      1.60686      2.69814     13.28966         0.003746     -0.005001     -0.003010
     11.78332      1.30273      1.86855        -0.011249      0.006622      0.016310
     -1.97397      9.24947     11.75086         0.000370      0.001392      0.001016
     -0.12691      5.60433     11.75203         0.001486     -0.002908      0.002097
     -2.11140      6.88509      8.07600         0.001762      0.002310      0.000849
      1.99218      6.65906      8.07305        -0.003022     -0.000363      0.000684
      6.76141      1.61889      6.89373         0.009503     -0.004426     -0.003179
      4.78867     10.87159     13.05896        -0.000288     -0.001419     -0.002546
      6.76480      9.55557      1.86633         0.002065     -0.015884      0.014211
     -4.91566     10.64650     13.05827         0.002473      0.001231     -0.002655
      8.91331      2.65411      3.06320         0.013407     -0.011371     -0.009561
      4.92377      5.27348      6.88801        -0.006669      0.002805      0.002725
      4.73420      2.89095      3.06120        -0.010222     -0.012432     -0.007533
      2.10345      9.02426     11.75100         0.003645     -0.001692      0.001677
      0.13006     10.34170      8.07074        -0.004697     -0.003326      0.001807
      8.98922      5.04000      6.89078         0.011167     -0.010302     -0.002910
      0.13110      2.35785     13.06192         0.000958      0.000939     -0.004365
      2.12712      1.08185      1.86704         0.015828      0.007164      0.013895
      7.02951      6.39594      3.06625         0.005505      0.016655     -0.009888
     11.47205      3.70832      2.51712         0.010279      0.007729     -0.005404
     -2.32456     11.64645     12.41719         0.000731      0.001173      0.000058
     -2.02797      4.10281     12.41862        -0.000279     -0.001839      0.001389
     11.26818      4.13970      7.44321         0.006127     -0.000324      0.002495
      4.56669      7.69735      7.44240         0.005590     -0.003812     -0.004507
      4.83258      0.10830      7.44324         0.002537      0.008678     -0.006954
      4.35422      8.12922     12.41792         0.001619     -0.002733     -0.000953
      4.83781      8.08218      2.51541        -0.011082      0.006780     -0.008489
      4.36596      0.14876      2.51727         0.000190     -0.013919     -0.007693
     -4.35506      7.79854      7.42223         0.001515     -0.002561     -0.001295
      2.03266      3.85782     12.40200         0.003997     -0.001030      0.002333
      2.49421      3.84889      2.49816        -0.004979      0.013067     -0.002017
      2.53699     11.76710     12.40209        -0.004589      0.001508     -0.000422
      8.97897      7.85407      2.49625         0.015229     -0.005761      0.001607
      2.05382     11.81500      7.42445        -0.000182      0.002344     -0.002849
      2.32150      4.25894      7.42288        -0.000102      0.003747      0.001821
     -4.56465      8.24986     12.39995        -0.002282     -0.001410      0.002939
      9.20325      0.23623      2.49671        -0.009018     -0.011146      0.001222
     -0.06582      2.85067      1.97911         0.000319     -0.010397     -0.000416
     -0.06116     10.82237     11.90471        -0.001117     -0.002250      0.002569
     -2.44514      6.47527     11.90410         0.005345      0.002103      0.001644
      0.06754      5.09815      7.96162         0.002754      0.000202      0.000710
      2.43822      9.44186      7.96501         0.000757      0.005965      0.001896
      4.43726      2.49221      6.97616         0.007246     -0.006182     -0.004550
      6.95478      9.07209     12.91696         0.002874      0.003047     -0.003627
      4.45847     10.45629      1.98107         0.006731      0.003420     -0.000763
      2.44976      1.48674     12.91978        -0.003857      0.000131     -0.004408
      9.33188      5.45959      2.95631        -0.001709     -0.010726     -0.002421
      6.83271      6.86342      6.96964        -0.005673     -0.001607     -0.003520
      6.95335      1.12575      2.95899         0.001167      0.007828     -0.002725
     -2.50287      9.33028      7.96144        -0.003542     -0.006970      0.001358
      2.50945      6.58089     11.90301        -0.000382      0.001731      0.001663
      4.39081      5.35258      2.95633         0.007988     -0.005104      0.000437
     11.27292      1.37807     12.91591         0.003637     -0.003656     -0.004507
     -4.39120     10.57011      1.97984        -0.005851      0.004267      0.000070
      9.41288      2.59275      6.97274         0.011600      0.024001     -0.005246
     -1.77067      3.12781      0.16352        -0.000709     -0.005657      0.000928
     -1.74999     11.09806     10.07347         0.003739     -0.001325      0.000714
     -1.83937      4.87325     10.07443         0.001810      0.003810      0.004310
      3.59394      7.90654     10.07373        -0.002521     -0.001818      0.003461
      5.10598      0.92688      5.12469         0.001450      0.000388     -0.000345
      5.06806      8.84288      0.16322         0.005592      0.000500     -0.003275
     -3.29794     11.90575      0.16331        -0.002204      0.003194     -0.001805
     10.42798      3.96330      5.12405         0.000736     -0.000155      0.002225
      5.13663      7.05770      5.12213         0.000914     -0.000244     -0.006607
     -3.59365      7.98571      9.77368         0.003815     -0.002824     -0.001780
      1.77749      4.82904      9.77409         0.001143      0.002709      0.000066
      3.34115      4.03679      4.81280         0.001896     -0.000451     -0.007378
     10.19469      0.04638     14.74721         0.003479      0.002221     -0.002167
      8.64965      8.80387     14.74575        -0.002971      0.000559     -0.002415
      8.61988      0.87301      4.81336         0.001001     -0.002382      0.009684
      1.82241     11.06181      9.77596        -0.001345     -0.001167     -0.003460
      1.83741      3.08999     14.74799         0.002389     -0.002342      0.000633
      8.72436      7.02846      4.81304        -0.000509      0.000225     -0.000369
 -----------------------------------------------------------------------------------
    total drift:                               -0.218074     -0.180928     -0.138461


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97498967 eV

  energy  without entropy=    -1002.97498967  energy(sigma->0) =    -1002.97498967
 
 d Force = 0.1629200E-03[-0.632E-05, 0.332E-03]  d Energy = 0.1934223E-03-0.305E-04
 d Force = 0.9391941E+00[ 0.939E+00, 0.939E+00]  d Ewald  = 0.9115369E+00 0.277E-01


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


    POTLOK:  cpu time      2.1723: real time      2.1786


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


 stress matrix after NEB project (eV)
     -0.10227      0.02490      0.03770
      0.02509     -0.13442     -0.00665
      0.03768     -0.00664     -0.08017
  FORCES: max atom, RMS     0.125744    0.015463
  FORCE total and by dimension    0.161438    0.120900
  Stress total and by dimension    0.197824    0.134418
 Steepest descent step on ions:
 trial-energy change:   -0.000193  1 .order   -0.000167   -0.000351    0.000017
  (g-gl).g = 0.351E-03      g.g   = 0.351E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.332E-03   g(Stress)= 0.184E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.95296  (harmonic =   0.95296) maximal distance =0.00064960
 next E    = -1002.974963   (d E  =  -0.00017)


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


    WAVPRE:  cpu time      0.0171: real time      0.1379
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      42200.06 KBytes
  max/ min on nodes  :       1548.86        907.59

    ORTHCH:  cpu time      0.1490: real time      0.1495
    POTLOK:  cpu time      2.1279: real time      2.1344
    EDDIAG:  cpu time      0.4746: real time      0.4762
    CHARGE:  cpu time      0.1466: real time      0.1471
     LOOP+:  cpu time    279.0377: real time    280.1429


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




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


    POTLOK:  cpu time      0.4420: real time      0.4435
    SETDIJ:  cpu time      1.6780: real time      1.6828
    TRIAL :  cpu time      1.7204: real time      1.7267
    CORREC:  cpu time      2.9658: real time      2.9749
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      6.9555: real time      6.9776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6083763E-05  (-0.6457974E-05)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2357379 magnetization      -0.0490198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.14120176
  Ewald energy   TEWEN  =     -1590.70953284
  -Hartree energ DENC   =    -60600.98699075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85537913
  PAW double counting   =     78879.16491415   -84543.04534395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.81165920
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97498939 eV

  energy without entropy =    -1002.97498939  energy(sigma->0) =    -1002.97498939


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




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


    POTLOK:  cpu time      0.4691: real time      0.4706
    SETDIJ:  cpu time      1.6740: real time      1.6788
    TRIAL :  cpu time      1.7525: real time      1.7586
    CORREC:  cpu time      2.9897: real time      2.9994
    CHARGE:  cpu time      0.1542: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.0410: real time      7.0635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7353810E-05  (-0.1443645E-04)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2353313 magnetization      -0.0490560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.14120176
  Ewald energy   TEWEN  =     -1590.70953284
  -Hartree energ DENC   =    -60600.97726794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85476531
  PAW double counting   =     78879.17870656   -84543.05984639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.82006552
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97499675 eV

  energy without entropy =    -1002.97499675  energy(sigma->0) =    -1002.97499675


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




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


    POTLOK:  cpu time      0.4698: real time      0.4734
    SETDIJ:  cpu time      1.6720: real time      1.6767
    TRIAL :  cpu time      1.7558: real time      1.7621
    CORREC:  cpu time      2.9502: real time      2.9596
    EDDIAG:  cpu time      0.4537: real time      0.4550
    CHARGE:  cpu time      0.1435: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.4457: real time      7.4721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7792143E-05  (-0.4078559E-05)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2348312 magnetization      -0.0490635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.14120176
  Ewald energy   TEWEN  =     -1590.70953284
  -Hartree energ DENC   =    -60600.85242149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.84557375
  PAW double counting   =     78879.49569187   -84543.40816776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.90439214
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97500454 eV

  energy without entropy =    -1002.97500454  energy(sigma->0) =    -1002.97500454


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


  average scaling for gradient   0.7653


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5101       2-105.7673       3-105.7680       4-105.7691       5-105.7180
       6-105.7176       7-105.7172       8-105.8195       9-105.8145      10-105.7575
      11-105.7586      12-105.7936      13-105.9040      14-105.8109      15-105.7605
      16-105.7941      17-105.7947      18-105.9117      19-105.9131      20 -84.8750
      21 -84.9515      22 -84.9516      23 -85.0952      24 -84.8765      25 -85.1024
      26 -84.9709      27 -84.8823      28 -84.9501      29 -85.0990      30 -84.8758
      31 -84.9690      32 -84.9644      33 -84.8802      34 -84.9198      35 -84.8792
      36 -84.9190      37 -84.9171      38-125.1832      39-125.2580      40-125.2586
      41-125.2771      42-125.2743      43-125.5276      44-125.2240      45-125.1861
      46-125.2261      47-125.1648      48-125.5378      49-125.1654      50-125.2585
      51-125.2692      52-125.5345      53-125.2237      54-125.1857      55-125.1636
      56-125.0880      57-125.1859      58-125.1871      59-125.2811      60-125.2765
      61-125.2684      62-125.1864      63-125.0882      64-125.0894      65-125.2101
      66-125.1675      67-125.0808      68-125.1710      69-125.0810      70-125.2023
      71-125.2042      72-125.1692      73-125.0797      74-125.1296      75-125.2072
      76-125.2065      77-125.2299      78-125.2252      79-125.3458      80-125.1757
      81-125.1310      82-125.1717      83-125.1285      84-125.3522      85-125.1323
      86-125.2340      87-125.2023      88-125.1368      89-125.1758      90-125.1285
      91-125.3420      92-125.1700      93-125.2442      94-125.2416      95-125.2409
      96-125.3306      97-125.1736      98-125.1720      99-125.3310     100-125.3352
     101-125.2482     102-125.2440     103-125.2428     104-125.1899     105-125.1902
     106-125.2390     107-125.2401     108-125.1874     109-125.2364
 
 
 
 E-fermi :   1.0875     XC(G=0):  -6.2610     alpha+bet : -5.9011

 Fermi energy:         1.0875097959

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7558      1.00000
      2    -106.7384      1.00000
      3    -106.7369      1.00000
      4    -106.7292      1.00000
      5    -106.6440      1.00000
      6    -106.6393      1.00000
      7    -106.6356      1.00000
      8    -106.6192      1.00000
      9    -106.6178      1.00000
     10    -106.6177      1.00000
     11    -106.5933      1.00000
     12    -106.5925      1.00000
     13    -106.5916      1.00000
     14    -106.5846      1.00000
     15    -106.5827      1.00000
     16    -106.5819      1.00000
     17    -106.5406      1.00000
     18    -106.5403      1.00000
     19    -106.5401      1.00000
     20     -69.6970      1.00000
     21     -69.6955      1.00000
     22     -69.6480      1.00000
     23     -66.4812      1.00000
     24     -66.4800      1.00000
     25     -66.4724      1.00000
     26     -66.4682      1.00000
     27     -66.4669      1.00000
     28     -66.4590      1.00000
     29     -66.4534      1.00000
     30     -66.4517      1.00000
     31     -66.4439      1.00000
     32     -66.3849      1.00000
     33     -66.3802      1.00000
     34     -66.3767      1.00000
     35     -66.3730      1.00000
     36     -66.3682      1.00000
     37     -66.3646      1.00000
     38     -66.3611      1.00000
     39     -66.3605      1.00000
     40     -66.3593      1.00000
     41     -66.3591      1.00000
     42     -66.3561      1.00000
     43     -66.3521      1.00000
     44     -66.3492      1.00000
     45     -66.3483      1.00000
     46     -66.3481      1.00000
     47     -66.3352      1.00000
     48     -66.3344      1.00000
     49     -66.3340      1.00000
     50     -66.3338      1.00000
     51     -66.3337      1.00000
     52     -66.3327      1.00000
     53     -66.3274      1.00000
     54     -66.3254      1.00000
     55     -66.3247      1.00000
     56     -66.3235      1.00000
     57     -66.3226      1.00000
     58     -66.3216      1.00000
     59     -66.3148      1.00000
     60     -66.3130      1.00000
     61     -66.3118      1.00000
     62     -66.3096      1.00000
     63     -66.3083      1.00000
     64     -66.3079      1.00000
     65     -66.2996      1.00000
     66     -66.2979      1.00000
     67     -66.2972      1.00000
     68     -66.2818      1.00000
     69     -66.2813      1.00000
     70     -66.2813      1.00000
     71     -66.2704      1.00000
     72     -66.2703      1.00000
     73     -66.2697      1.00000
     74     -66.2590      1.00000
     75     -66.2586      1.00000
     76     -66.2583      1.00000
     77     -24.4332      1.00000
     78     -24.3503      1.00000
     79     -24.3475      1.00000
     80     -24.3205      1.00000
     81     -24.2614      1.00000
     82     -24.2530      1.00000
     83     -24.2507      1.00000
     84     -24.1962      1.00000
     85     -24.1938      1.00000
     86     -24.1728      1.00000
     87     -24.1606      1.00000
     88     -24.1599      1.00000
     89     -24.1385      1.00000
     90     -24.1295      1.00000
     91     -24.1272      1.00000
     92     -24.0859      1.00000
     93     -24.0851      1.00000
     94     -24.0753      1.00000
     95     -22.1532      1.00000
     96     -22.1507      1.00000
     97     -22.1283      1.00000
     98     -22.0954      1.00000
     99     -22.0942      1.00000
    100     -22.0528      1.00000
    101     -22.0329      1.00000
    102     -22.0323      1.00000
    103     -22.0165      1.00000
    104     -22.0114      1.00000
    105     -22.0110      1.00000
    106     -21.9472      1.00000
    107     -21.9462      1.00000
    108     -21.9014      1.00000
    109     -21.9013      1.00000
    110     -21.8784      1.00000
    111     -21.8613      1.00000
    112     -21.8237      1.00000
    113     -21.8017      1.00000
    114     -21.7996      1.00000
    115     -21.7660      1.00000
    116     -21.7426      1.00000
    117     -21.7405      1.00000
    118     -21.7324      1.00000
    119     -21.7317      1.00000
    120     -21.7309      1.00000
    121     -21.7211      1.00000
    122     -21.7033      1.00000
    123     -21.6966      1.00000
    124     -21.6908      1.00000
    125     -21.6903      1.00000
    126     -21.6870      1.00000
    127     -21.6848      1.00000
    128     -21.6829      1.00000
    129     -21.6789      1.00000
    130     -21.6787      1.00000
    131     -21.6736      1.00000
    132     -21.6720      1.00000
    133     -21.6650      1.00000
    134     -21.6637      1.00000
    135     -21.6630      1.00000
    136     -21.6498      1.00000
    137     -21.6445      1.00000
    138     -21.6354      1.00000
    139     -21.6288      1.00000
    140     -21.6278      1.00000
    141     -21.6158      1.00000
    142     -21.6138      1.00000
    143     -21.6090      1.00000
    144     -21.6019      1.00000
    145     -21.6013      1.00000
    146     -21.5938      1.00000
    147     -21.5926      1.00000
    148     -21.5918      1.00000
    149     -12.5817      1.00000
    150     -12.1324      1.00000
    151     -12.0702      1.00000
    152     -11.8995      1.00000
    153     -11.8972      1.00000
    154     -11.8533      1.00000
    155     -11.8519      1.00000
    156     -11.6000      1.00000
    157     -11.5983      1.00000
    158     -11.3962      1.00000
    159     -11.3436      1.00000
    160     -11.3421      1.00000
    161     -11.3355      1.00000
    162     -11.3009      1.00000
    163     -11.3005      1.00000
    164     -11.2665      1.00000
    165     -11.2562      1.00000
    166     -11.2554      1.00000
    167     -10.1901      1.00000
    168     -10.0246      1.00000
    169     -10.0231      1.00000
    170      -9.9614      1.00000
    171      -9.9580      1.00000
    172      -9.9576      1.00000
    173      -9.9017      1.00000
    174      -9.7355      1.00000
    175      -9.7345      1.00000
    176      -9.5588      1.00000
    177      -9.5564      1.00000
    178      -9.1336      1.00000
    179      -9.1316      1.00000
    180      -9.1193      1.00000
    181      -9.1184      1.00000
    182      -9.0443      1.00000
    183      -8.9863      1.00000
    184      -8.9726      1.00000
    185      -8.9691      1.00000
    186      -8.9072      1.00000
    187      -8.8922      1.00000
    188      -8.8917      1.00000
    189      -8.8151      1.00000
    190      -8.8143      1.00000
    191      -8.7736      1.00000
    192      -8.7732      1.00000
    193      -8.7632      1.00000
    194      -8.7357      1.00000
    195      -8.7341      1.00000
    196      -8.7128      1.00000
    197      -8.7100      1.00000
    198      -8.7095      1.00000
    199      -8.5900      1.00000
    200      -8.5469      1.00000
    201      -8.5440      1.00000
    202      -8.5431      1.00000
    203      -8.5294      1.00000
    204      -8.5204      1.00000
    205      -8.4988      1.00000
    206      -8.4981      1.00000
    207      -8.4519      1.00000
    208      -8.4387      1.00000
    209      -8.4306      1.00000
    210      -8.4285      1.00000
    211      -8.4052      1.00000
    212      -8.4040      1.00000
    213      -8.3586      1.00000
    214      -8.2123      1.00000
    215      -8.2093      1.00000
    216      -8.1428      1.00000
    217      -8.1422      1.00000
    218      -8.1208      1.00000
    219      -8.0452      1.00000
    220      -7.9503      1.00000
    221      -6.6263      1.00000
    222      -6.4739      1.00000
    223      -6.4700      1.00000
    224      -6.4248      1.00000
    225      -6.3940      1.00000
    226      -6.3530      1.00000
    227      -6.3508      1.00000
    228      -6.3387      1.00000
    229      -6.3383      1.00000
    230      -6.3097      1.00000
    231      -6.2985      1.00000
    232      -6.2789      1.00000
    233      -6.2780      1.00000
    234      -6.2199      1.00000
    235      -6.2064      1.00000
    236      -6.2038      1.00000
    237      -6.1833      1.00000
    238      -6.1830      1.00000
    239      -6.1538      1.00000
    240      -6.1205      1.00000
    241      -6.1200      1.00000
    242      -6.0595      1.00000
    243      -6.0589      1.00000
    244      -6.0206      1.00000
    245      -5.9642      1.00000
    246      -5.9640      1.00000
    247      -5.9500      1.00000
    248      -5.7990      1.00000
    249      -5.6047      1.00000
    250      -5.5865      1.00000
    251      -5.5347      1.00000
    252      -5.5169      1.00000
    253      -5.4763      1.00000
    254      -5.4747      1.00000
    255      -5.4329      1.00000
    256      -5.4096      1.00000
    257      -5.3998      1.00000
    258      -5.3964      1.00000
    259      -5.3905      1.00000
    260      -5.3499      1.00000
    261      -5.3494      1.00000
    262      -5.3237      1.00000
    263      -5.3209      1.00000
    264      -5.2305      1.00000
    265      -5.2286      1.00000
    266      -5.2203      1.00000
    267      -5.1995      1.00000
    268      -5.1444      1.00000
    269      -5.1425      1.00000
    270      -5.1344      1.00000
    271      -5.1339      1.00000
    272      -5.1308      1.00000
    273      -5.1082      1.00000
    274      -5.1058      1.00000
    275      -5.0718      1.00000
    276      -5.0674      1.00000
    277      -5.0671      1.00000
    278      -5.0451      1.00000
    279      -5.0437      1.00000
    280      -5.0406      1.00000
    281      -5.0402      1.00000
    282      -5.0297      1.00000
    283      -5.0285      1.00000
    284      -5.0284      1.00000
    285      -5.0212      1.00000
    286      -5.0149      1.00000
    287      -5.0145      1.00000
    288      -4.9959      1.00000
    289      -4.9936      1.00000
    290      -4.9929      1.00000
    291      -4.9641      1.00000
    292      -4.9603      1.00000
    293      -4.9595      1.00000
    294      -4.9406      1.00000
    295      -4.9400      1.00000
    296      -4.9277      1.00000
    297      -4.9259      1.00000
    298      -4.9253      1.00000
    299      -4.9027      1.00000
    300      -4.8790      1.00000
    301      -4.8788      1.00000
    302      -4.8651      1.00000
    303      -4.8224      1.00000
    304      -4.8213      1.00000
    305      -4.8015      1.00000
    306      -4.7668      1.00000
    307      -4.7664      1.00000
    308      -4.7485      1.00000
    309      -4.7479      1.00000
    310      -4.6701      1.00000
    311      -4.1028      1.00000
    312      -4.0984      1.00000
    313      -4.0269      1.00000
    314      -3.9919      1.00000
    315      -3.9901      1.00000
    316      -3.9504      1.00000
    317      -3.9502      1.00000
    318      -3.9441      1.00000
    319      -3.9219      1.00000
    320      -3.9203      1.00000
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    500       9.7971      0.00000
 Fermi energy:         1.0875097959

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8526      1.00000
      2    -106.7384      1.00000
      3    -106.7369      1.00000
      4    -106.7292      1.00000
      5    -106.6440      1.00000
      6    -106.6393      1.00000
      7    -106.6356      1.00000
      8    -106.6192      1.00000
      9    -106.6178      1.00000
     10    -106.6177      1.00000
     11    -106.5933      1.00000
     12    -106.5925      1.00000
     13    -106.5916      1.00000
     14    -106.5847      1.00000
     15    -106.5827      1.00000
     16    -106.5819      1.00000
     17    -106.5406      1.00000
     18    -106.5403      1.00000
     19    -106.5401      1.00000
     20     -69.7748      1.00000
     21     -69.7743      1.00000
     22     -69.7197      1.00000
     23     -66.4813      1.00000
     24     -66.4801      1.00000
     25     -66.4724      1.00000
     26     -66.4683      1.00000
     27     -66.4670      1.00000
     28     -66.4591      1.00000
     29     -66.4533      1.00000
     30     -66.4516      1.00000
     31     -66.4438      1.00000
     32     -66.3848      1.00000
     33     -66.3801      1.00000
     34     -66.3767      1.00000
     35     -66.3730      1.00000
     36     -66.3682      1.00000
     37     -66.3646      1.00000
     38     -66.3611      1.00000
     39     -66.3605      1.00000
     40     -66.3593      1.00000
     41     -66.3591      1.00000
     42     -66.3561      1.00000
     43     -66.3521      1.00000
     44     -66.3492      1.00000
     45     -66.3484      1.00000
     46     -66.3481      1.00000
     47     -66.3352      1.00000
     48     -66.3344      1.00000
     49     -66.3340      1.00000
     50     -66.3338      1.00000
     51     -66.3337      1.00000
     52     -66.3327      1.00000
     53     -66.3275      1.00000
     54     -66.3254      1.00000
     55     -66.3248      1.00000
     56     -66.3235      1.00000
     57     -66.3226      1.00000
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     59     -66.3148      1.00000
     60     -66.3130      1.00000
     61     -66.3117      1.00000
     62     -66.3096      1.00000
     63     -66.3083      1.00000
     64     -66.3079      1.00000
     65     -66.2996      1.00000
     66     -66.2978      1.00000
     67     -66.2971      1.00000
     68     -66.2818      1.00000
     69     -66.2813      1.00000
     70     -66.2813      1.00000
     71     -66.2704      1.00000
     72     -66.2703      1.00000
     73     -66.2696      1.00000
     74     -66.2590      1.00000
     75     -66.2586      1.00000
     76     -66.2583      1.00000
     77     -24.4230      1.00000
     78     -24.3371      1.00000
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     80     -24.3172      1.00000
     81     -24.2605      1.00000
     82     -24.2523      1.00000
     83     -24.2499      1.00000
     84     -24.1954      1.00000
     85     -24.1929      1.00000
     86     -24.1700      1.00000
     87     -24.1600      1.00000
     88     -24.1595      1.00000
     89     -24.1367      1.00000
     90     -24.1259      1.00000
     91     -24.1238      1.00000
     92     -24.0848      1.00000
     93     -24.0839      1.00000
     94     -24.0738      1.00000
     95     -22.1308      1.00000
     96     -22.1286      1.00000
     97     -22.1164      1.00000
     98     -22.0932      1.00000
     99     -22.0921      1.00000
    100     -22.0505      1.00000
    101     -22.0319      1.00000
    102     -22.0314      1.00000
    103     -22.0145      1.00000
    104     -22.0055      1.00000
    105     -22.0051      1.00000
    106     -21.9400      1.00000
    107     -21.9390      1.00000
    108     -21.8986      1.00000
    109     -21.8985      1.00000
    110     -21.8587      1.00000
    111     -21.8455      1.00000
    112     -21.8211      1.00000
    113     -21.7886      1.00000
    114     -21.7862      1.00000
    115     -21.7600      1.00000
    116     -21.7353      1.00000
    117     -21.7327      1.00000
    118     -21.7274      1.00000
    119     -21.7271      1.00000
    120     -21.7254      1.00000
    121     -21.7193      1.00000
    122     -21.7031      1.00000
    123     -21.6963      1.00000
    124     -21.6905      1.00000
    125     -21.6901      1.00000
    126     -21.6865      1.00000
    127     -21.6845      1.00000
    128     -21.6827      1.00000
    129     -21.6787      1.00000
    130     -21.6785      1.00000
    131     -21.6694      1.00000
    132     -21.6682      1.00000
    133     -21.6642      1.00000
    134     -21.6613      1.00000
    135     -21.6600      1.00000
    136     -21.6448      1.00000
    137     -21.6426      1.00000
    138     -21.6347      1.00000
    139     -21.6283      1.00000
    140     -21.6274      1.00000
    141     -21.6153      1.00000
    142     -21.6134      1.00000
    143     -21.6075      1.00000
    144     -21.6004      1.00000
    145     -21.5998      1.00000
    146     -21.5897      1.00000
    147     -21.5884      1.00000
    148     -21.5880      1.00000
    149     -12.5792      1.00000
    150     -12.1289      1.00000
    151     -12.0690      1.00000
    152     -11.8952      1.00000
    153     -11.8929      1.00000
    154     -11.8519      1.00000
    155     -11.8505      1.00000
    156     -11.5976      1.00000
    157     -11.5960      1.00000
    158     -11.3906      1.00000
    159     -11.3407      1.00000
    160     -11.3393      1.00000
    161     -11.3346      1.00000
    162     -11.2981      1.00000
    163     -11.2976      1.00000
    164     -11.2648      1.00000
    165     -11.2553      1.00000
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    167     -10.1876      1.00000
    168     -10.0192      1.00000
    169     -10.0177      1.00000
    170      -9.9595      1.00000
    171      -9.9567      1.00000
    172      -9.9564      1.00000
    173      -9.9006      1.00000
    174      -9.7340      1.00000
    175      -9.7330      1.00000
    176      -9.5549      1.00000
    177      -9.5525      1.00000
    178      -9.1281      1.00000
    179      -9.1261      1.00000
    180      -9.1176      1.00000
    181      -9.1168      1.00000
    182      -9.0412      1.00000
    183      -8.9841      1.00000
    184      -8.9651      1.00000
    185      -8.9617      1.00000
    186      -8.9033      1.00000
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    188      -8.8906      1.00000
    189      -8.8110      1.00000
    190      -8.8103      1.00000
    191      -8.7721      1.00000
    192      -8.7717      1.00000
    193      -8.7597      1.00000
    194      -8.7336      1.00000
    195      -8.7320      1.00000
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    197      -8.7088      1.00000
    198      -8.7083      1.00000
    199      -8.5818      1.00000
    200      -8.5434      1.00000
    201      -8.5409      1.00000
    202      -8.5391      1.00000
    203      -8.5259      1.00000
    204      -8.5184      1.00000
    205      -8.4976      1.00000
    206      -8.4971      1.00000
    207      -8.4492      1.00000
    208      -8.4380      1.00000
    209      -8.4279      1.00000
    210      -8.4259      1.00000
    211      -8.4040      1.00000
    212      -8.4027      1.00000
    213      -8.3561      1.00000
    214      -8.2103      1.00000
    215      -8.2073      1.00000
    216      -8.1416      1.00000
    217      -8.1409      1.00000
    218      -8.1128      1.00000
    219      -8.0445      1.00000
    220      -7.9471      1.00000
    221      -6.5614      1.00000
    222      -6.4519      1.00000
    223      -6.4483      1.00000
    224      -6.4130      1.00000
    225      -6.3901      1.00000
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    256      -5.4063      1.00000
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    412       6.9826      0.00000
    413       6.9879      0.00000
    414       7.0315      0.00000
    415       7.0351      0.00000
    416       7.0478      0.00000
    417       7.0708      0.00000
    418       7.0752      0.00000
    419       7.1127      0.00000
    420       7.1200      0.00000
    421       7.2567      0.00000
    422       7.2789      0.00000
    423       7.2919      0.00000
    424       7.3064      0.00000
    425       7.4152      0.00000
    426       7.4502      0.00000
    427       7.4617      0.00000
    428       7.4717      0.00000
    429       7.4766      0.00000
    430       7.4973      0.00000
    431       7.5105      0.00000
    432       7.5451      0.00000
    433       7.5557      0.00000
    434       7.5662      0.00000
    435       7.5892      0.00000
    436       7.5978      0.00000
    437       7.6153      0.00000
    438       7.6781      0.00000
    439       7.6840      0.00000
    440       7.6913      0.00000
    441       7.7529      0.00000
    442       7.7634      0.00000
    443       7.7987      0.00000
    444       7.8203      0.00000
    445       7.8371      0.00000
    446       7.9080      0.00000
    447       7.9164      0.00000
    448       7.9241      0.00000
    449       7.9580      0.00000
    450       7.9708      0.00000
    451       7.9977      0.00000
    452       8.0034      0.00000
    453       8.0218      0.00000
    454       8.1104      0.00000
    455       8.1474      0.00000
    456       8.1854      0.00000
    457       8.1905      0.00000
    458       8.2287      0.00000
    459       8.2615      0.00000
    460       8.2852      0.00000
    461       8.3430      0.00000
    462       8.3664      0.00000
    463       8.3784      0.00000
    464       8.4052      0.00000
    465       8.4272      0.00000
    466       8.4605      0.00000
    467       8.4806      0.00000
    468       8.4876      0.00000
    469       8.5392      0.00000
    470       8.5695      0.00000
    471       8.6032      0.00000
    472       8.6845      0.00000
    473       8.7493      0.00000
    474       8.7696      0.00000
    475       8.8048      0.00000
    476       8.8168      0.00000
    477       8.8440      0.00000
    478       8.8579      0.00000
    479       8.8898      0.00000
    480       8.9259      0.00000
    481       8.9667      0.00000
    482       8.9927      0.00000
    483       9.0189      0.00000
    484       9.0430      0.00000
    485       9.0672      0.00000
    486       9.0845      0.00000
    487       9.1211      0.00000
    488       9.1691      0.00000
    489       9.2084      0.00000
    490       9.2492      0.00000
    491       9.2797      0.00000
    492       9.3243      0.00000
    493       9.3658      0.00000
    494       9.4017      0.00000
    495       9.4641      0.00000
    496       9.4968      0.00000
    497       9.5476      0.00000
    498       9.5977      0.00000
    499       9.6659      0.00000
    500       9.7232      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.043  16.001 -16.290   0.000  -0.058  -0.001   0.000  -0.053
 16.001   3.729  -6.570   0.000   0.014  -0.000   0.000   0.014
-16.290  -6.570  15.444  -0.000  -0.018   0.000   0.000  -0.002
  0.000   0.000  -0.000 -73.104   0.001  -0.001 -63.741   0.001
 -0.058   0.014  -0.018   0.001 -73.078   0.000   0.001 -63.718
 -0.001  -0.000   0.000  -0.001   0.000 -73.102  -0.001   0.000
  0.000   0.000   0.000 -63.741   0.001  -0.001 -55.632   0.001
 -0.053   0.014  -0.002   0.001 -63.718   0.000   0.001 -55.611
 -0.001  -0.000   0.000  -0.001   0.000 -63.739  -0.000   0.000
 -0.000  -0.000   0.001   8.718   0.000  -0.000   5.129   0.000
 -0.068  -0.010   0.072   0.000   8.720  -0.000   0.000   5.131
  0.000   0.000  -0.001  -0.000  -0.000   8.719  -0.000  -0.000
 -0.001   0.000  -0.001  -0.002  -0.000   0.005  -0.002  -0.000
  0.001  -0.000   0.001  -0.058   0.000  -0.000  -0.048   0.000
  0.016   0.000  -0.006  -0.000  -0.071   0.000  -0.000  -0.063
  0.000   0.000  -0.000  -0.000  -0.000  -0.058  -0.000  -0.000
  0.001  -0.000   0.001   0.005   0.000   0.001   0.006   0.000
  0.001  -0.000   0.000  -0.003  -0.000   0.008  -0.002  -0.000
 -0.001   0.000  -0.001   0.056   0.000  -0.000   0.051   0.000
 -0.014   0.000   0.010   0.000   0.048  -0.000   0.000   0.049
 -0.000  -0.000   0.000  -0.000   0.000   0.056  -0.000   0.000
 -0.001   0.000  -0.001   0.008   0.000   0.003   0.005   0.000
 -0.000   0.000  -0.000   0.007   0.000  -0.020   0.007   0.000
  0.000  -0.000   0.000  -0.054  -0.000   0.000  -0.050  -0.000
  0.008   0.001   0.004   0.000  -0.028  -0.000   0.000  -0.023
 -0.000  -0.000   0.000   0.000   0.000  -0.054   0.000   0.000
  0.000  -0.000   0.000  -0.020  -0.000  -0.007  -0.021  -0.000
  0.009   0.002  -0.022   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001  -0.000  -0.000   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.001  -0.004   0.000  -0.000  -0.004
  0.000   0.000   0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.014  -0.000   0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005   0.000   0.000  -0.004
 -0.000   0.000  -0.000   0.000  -0.000  -0.014   0.000  -0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.992  16.008 -16.329   0.001  -0.051  -0.001   0.001  -0.044
 16.008   3.755  -6.479  -0.000   0.012   0.000  -0.000   0.009
-16.329  -6.479  15.928   0.001   0.012  -0.001   0.000   0.006
  0.001  -0.000   0.001 -73.169   0.000   0.000 -63.801   0.000
 -0.051   0.012   0.012   0.000 -73.134   0.000   0.000 -63.772
 -0.001   0.000  -0.001   0.000   0.000 -73.169   0.000   0.000
  0.001  -0.000   0.000 -63.801   0.000   0.000 -55.682   0.000
 -0.044   0.009   0.006   0.000 -63.772   0.000   0.000 -55.658
 -0.001   0.000  -0.001   0.000   0.000 -63.801   0.000   0.000
  0.000  -0.000  -0.000   8.606  -0.001   0.001   5.044  -0.001
 -0.037  -0.004  -0.022  -0.001   8.628   0.000  -0.001   5.065
 -0.001   0.000  -0.001   0.001   0.000   8.604   0.001   0.000
  0.000  -0.000   0.000  -0.005  -0.000   0.014  -0.005  -0.000
  0.000   0.000  -0.001  -0.049   0.000  -0.000  -0.044   0.000
  0.021  -0.006   0.005  -0.000  -0.079   0.001  -0.000  -0.072
  0.000  -0.000   0.000  -0.000  -0.001  -0.049  -0.000  -0.001
  0.000   0.000  -0.001   0.013   0.000   0.004   0.013   0.000
 -0.001   0.000   0.001   0.002   0.000  -0.001   0.002   0.000
  0.001  -0.000  -0.001   0.042  -0.000   0.000   0.035  -0.000
 -0.025   0.004   0.013   0.000   0.052  -0.001   0.000   0.047
 -0.000   0.000  -0.000   0.000   0.001   0.042   0.000   0.001
  0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.003  -0.000
  0.001   0.000  -0.000   0.001  -0.000  -0.008   0.002  -0.000
 -0.001  -0.001   0.000  -0.011   0.001  -0.000  -0.010   0.000
  0.024   0.003  -0.001  -0.000  -0.004   0.000  -0.000   0.003
  0.000  -0.000   0.000  -0.000  -0.001  -0.011  -0.000  -0.001
 -0.002  -0.001   0.000  -0.009   0.000  -0.003  -0.012  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.001   0.003   0.000  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.000  -0.013   0.000   0.000  -0.011
  0.000   0.000  -0.000  -0.000  -0.000  -0.004  -0.000  -0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.001   0.004  -0.001
 -0.005  -0.003  -0.002  -0.000   0.001  -0.001  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.007   1.037  -0.001   0.002   0.280  -0.000  -0.003  -0.300   0.000   0.000   0.009  -0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   2.185   0.004  -0.001  -0.220  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.210   0.001   0.000   0.007  -0.000  -0.000   0.000  -0.084   0.000
 -0.000  -0.000   0.000  -0.001  -0.001   2.191   0.001   0.001  -0.226  -0.000  -0.000   0.007   0.126  -0.001  -0.000   0.097
 -0.000  -0.003   0.000  -0.220  -0.004   0.001   0.264   0.005  -0.001  -0.007  -0.000   0.000   0.042  -0.102   0.001   0.000
  0.002  -0.300   0.001  -0.004  -0.210   0.001   0.005   0.251  -0.001  -0.000  -0.007   0.000   0.000  -0.000   0.092  -0.000
  0.000   0.000  -0.000   0.001   0.001  -0.226  -0.001  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
  0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.000   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.004   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000  -0.000   0.002
  0.000   0.002  -0.000  -0.039  -0.000   0.126   0.042   0.000  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.102  -0.000   0.001   0.002  -0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.092   0.000  -0.000  -0.004  -0.000   0.000   0.000   1.999   0.000
  0.000   0.001   0.000  -0.000   0.000   0.097   0.000  -0.000  -0.105  -0.000   0.000   0.002  -0.000   0.000   0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.043   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005  -0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.006   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000   0.000  -0.005
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.004  -0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.002
  0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005   0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006   0.000
 -0.000   0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.002   0.000  -0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.354  -0.001  -0.006  -0.385   0.001   0.000   0.011  -0.000  -0.002   0.002  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.011   0.074  -0.001   0.000
 -0.000   0.354  -0.000   0.002   0.133  -0.000  -0.002  -0.147   0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.024   0.000   0.000  -0.030  -0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.012  -0.080   0.001  -0.000
  0.000  -0.385   0.001  -0.002  -0.147   0.000   0.003   0.163  -0.001  -0.000  -0.004   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.030  -0.000  -0.001   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.080
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.004   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.012   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000   0.000  -0.000   0.074  -0.000   0.000  -0.080  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.001   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.010   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000   0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2503: real time      0.2511
    STRESS:  cpu time      2.7924: real time      2.8009
    FORCOR:  cpu time      0.4172: real time      0.4187
    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   731.14120   731.14120   731.14120
  Ewald     678.68813   687.86454 -2957.56692     0.19666   -13.21052    -3.68738
  Hartree 21287.72894 21298.57141 18014.48373    -0.74090   -12.07601    -3.77174
  E(xc)   -4262.93243 -4262.92371 -4262.55242     0.01124     0.00486    -0.00147
  Local  -38097.04898-38117.50638-31194.87942     0.53392    25.34701     7.52035
  n-local  1639.91430  1639.93527  1639.40571     0.01531    -0.02410     0.02487
  augment  4108.51908  4108.55497  4109.95036     0.03696    -0.02059    -0.03260
  Kinetic 13913.76776 13914.11802 13919.78166    -0.03225    -0.01673    -0.02783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22201    -0.24468    -0.23609     0.02093     0.00391     0.02419
  in kB      -0.14530    -0.16014    -0.15452     0.01370     0.00256     0.01583
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.96
      direct lattice vectors                 reciprocal lattice vectors
    13.782497276 -0.000154474  0.000091787     0.072556261  0.041891742  0.000001641
    -6.891709780 11.936402401 -0.000773196     0.000000939  0.083777879  0.000006028
     0.000281549 -0.001070696 14.880111814    -0.000000448  0.000004095  0.067203796

  length of vectors
    13.782497277 13.783082622 14.880111856     0.083781437  0.083777879  0.067203797


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.382E+01 0.260E+01 -.180E+03   0.374E+01 -.267E+01 0.168E+03   -.878E-01 0.101E+00 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.410E+00 0.647E+00 -.799E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.832E+00 0.116E-01 -.830E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.396E+00 -.751E+00 -.798E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.787E+02 0.122E+03   0.500E+00 0.138E+00 0.341E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.407E+00 0.341E+00 0.387E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.138E+00 -.557E+00 0.360E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.374E+00 -.794E+00 -.769E+00
   -.169E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.446E+00 0.642E+00 -.768E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.551E+00 0.686E+00 0.527E+00
   0.413E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.337E+00 -.878E+00 0.529E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.760E+00 0.700E-01 0.406E+00
   -.348E+03 0.331E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.559E-01 0.578E+00 0.583E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.841E+00 -.457E-01 -.700E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.932E+00 0.257E-01 0.511E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.490E+00 0.593E+00 0.477E+00
   0.193E+03 0.129E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.281E+00 -.714E+00 0.420E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.539E+00 -.314E+00 0.659E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.569E+00 -.241E+00 0.601E+00
   -.275E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.150E+00 0.200E+00 0.217E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.182E+00 0.187E+00 0.291E+00
   0.101E+03 0.421E+02 -.925E+02   -.101E+03 -.422E+02 0.922E+02   -.261E+00 0.546E-01 0.300E+00
   0.168E+03 0.142E+03 -.106E+03   -.168E+03 -.143E+03 0.105E+03   0.438E+00 0.471E+00 0.398E+00
   0.111E+03 0.325E+02 -.662E+02   -.111E+03 -.326E+02 0.660E+02   -.248E+00 0.239E-01 0.224E+00
   0.395E+02 -.217E+03 -.106E+03   -.397E+02 0.217E+03 0.106E+03   0.189E+00 -.644E+00 0.431E+00
   0.777E+02 -.862E+02 0.666E+02   -.776E+02 0.860E+02 -.662E+02   -.108E+00 0.270E+00 -.371E+00
   0.144E+03 -.746E+02 0.127E+03   -.144E+03 0.743E+02 -.127E+03   -.132E+00 0.326E+00 0.125E+00
   -.867E+02 0.662E+02 -.924E+02   0.867E+02 -.659E+02 0.921E+02   0.696E-01 -.227E+00 0.304E+00
   -.207E+03 0.737E+02 -.106E+03   0.207E+03 -.738E+02 0.106E+03   -.641E+00 0.182E+00 0.425E+00
   -.837E+02 0.800E+02 -.663E+02   0.836E+02 -.798E+02 0.661E+02   0.103E+00 -.207E+00 0.225E+00
   0.365E+02 0.111E+03 0.664E+02   -.363E+02 -.111E+03 -.661E+02   -.196E+00 -.235E+00 -.380E+00
   -.114E+03 -.238E+02 0.657E+02   0.114E+03 0.239E+02 -.654E+02   0.298E+00 -.587E-01 -.355E+00
   -.735E+01 0.162E+03 0.127E+03   0.754E+01 -.162E+03 -.127E+03   -.195E+00 -.265E+00 0.103E+00
   0.149E+02 0.110E+03 0.819E+02   -.148E+02 -.110E+03 -.815E+02   -.163E+00 -.241E+00 -.428E+00
   -.137E+03 -.874E+02 0.127E+03   0.136E+03 0.875E+02 -.127E+03   0.314E+00 -.185E-01 0.100E+00
   0.878E+02 -.678E+02 0.818E+02   -.876E+02 0.675E+02 -.814E+02   -.108E+00 0.251E+00 -.414E+00
   -.103E+03 -.425E+02 0.819E+02   0.103E+03 0.425E+02 -.815E+02   0.274E+00 -.238E-01 -.437E+00
   -.160E+03 0.155E+02 -.199E+03   0.163E+03 -.412E+02 0.211E+03   -.328E+01 0.258E+02 -.124E+02
   -.148E+03 0.111E+02 -.219E+03   0.152E+03 -.373E+02 0.231E+03   -.389E+01 0.263E+02 -.114E+02
   0.643E+02 -.134E+03 -.220E+03   -.435E+02 0.151E+03 0.231E+03   -.209E+02 -.166E+02 -.114E+02
   -.104E+03 -.136E+03 0.201E+03   0.129E+03 0.126E+03 -.214E+03   -.244E+02 0.987E+01 0.124E+02
   0.170E+03 -.213E+02 0.201E+03   -.173E+03 0.471E+02 -.214E+03   0.348E+01 -.259E+02 0.125E+02
   0.724E+02 0.804E+02 -.327E+03   -.519E+02 -.664E+02 0.342E+03   -.205E+02 -.141E+02 -.153E+02
   -.847E+02 -.123E+03 0.212E+03   0.109E+03 0.113E+03 -.224E+03   -.248E+02 0.971E+01 0.118E+02
   0.662E+02 -.146E+03 -.198E+03   -.456E+02 0.162E+03 0.211E+03   -.207E+02 -.158E+02 -.123E+02
   0.149E+03 -.114E+02 0.212E+03   -.153E+03 0.376E+02 -.224E+03   0.396E+01 -.263E+02 0.118E+02
   0.835E+02 0.319E+02 0.307E+03   -.852E+02 -.662E+01 -.321E+03   0.173E+01 -.254E+02 0.140E+02
   0.347E+02 -.105E+03 -.328E+03   -.326E+02 0.805E+02 0.343E+03   -.211E+01 0.248E+02 -.152E+02
   -.145E+02 -.879E+02 0.308E+03   0.372E+02 0.767E+02 -.322E+03   -.228E+02 0.112E+02 0.141E+02
   0.839E+02 0.123E+03 -.219E+03   -.109E+03 -.113E+03 0.230E+03   0.248E+02 -.978E+01 -.114E+02
   -.665E+02 0.156E+03 0.201E+03   0.458E+02 -.172E+03 -.214E+03   0.207E+02 0.156E+02 0.126E+02
   -.106E+03 0.233E+02 -.329E+03   0.832E+02 -.128E+02 0.344E+03   0.227E+02 -.105E+02 -.153E+02
   -.646E+02 0.134E+03 0.211E+03   0.439E+02 -.150E+03 -.223E+03   0.208E+02 0.165E+02 0.117E+02
   0.934E+02 0.130E+03 -.199E+03   -.117E+03 -.120E+03 0.211E+03   0.240E+02 -.101E+02 -.123E+02
   -.696E+02 0.552E+02 0.306E+03   0.485E+02 -.692E+02 -.320E+03   0.211E+02 0.141E+02 0.139E+02
   -.250E+03 -.254E+03 0.333E+02   0.248E+03 0.282E+03 -.190E+02   0.228E+01 -.271E+02 -.144E+02
   -.208E+03 -.243E+03 0.910E+01   0.205E+03 0.269E+03 0.463E+01   0.328E+01 -.265E+02 -.138E+02
   0.314E+03 -.595E+02 0.862E+01   -.335E+03 0.435E+02 0.514E+01   0.213E+02 0.160E+02 -.138E+02
   -.176E+03 0.311E+03 0.142E+01   0.202E+03 -.322E+03 0.111E+02   -.259E+02 0.107E+02 -.126E+02
   -.182E+03 -.310E+03 0.146E+01   0.178E+03 0.338E+03 0.111E+02   0.359E+01 -.279E+02 -.126E+02
   0.361E+03 -.262E+01 0.199E+01   -.383E+03 -.144E+02 0.105E+02   0.226E+02 0.171E+02 -.125E+02
   -.105E+03 0.302E+03 0.873E+01   0.130E+03 -.312E+03 0.501E+01   -.245E+02 0.104E+02 -.138E+02
   0.345E+03 -.889E+02 0.342E+02   -.367E+03 0.734E+02 -.199E+02   0.223E+02 0.156E+02 -.144E+02
   -.952E+02 0.344E+03 0.334E+02   0.120E+03 -.355E+03 -.191E+02   -.246E+02 0.115E+02 -.144E+02
   0.802E+02 -.358E+03 -.312E+02   -.105E+03 0.369E+03 0.171E+02   0.244E+02 -.112E+02 0.142E+02
   -.315E+03 0.600E+02 -.232E+02   0.336E+03 -.442E+02 0.960E+01   -.213E+02 -.159E+02 0.136E+02
   0.156E+03 -.320E+03 0.283E+01   -.182E+03 0.332E+03 -.149E+02   0.262E+02 -.119E+02 0.121E+02
   0.105E+03 -.302E+03 -.234E+02   -.129E+03 0.313E+03 0.979E+01   0.244E+02 -.105E+02 0.136E+02
   -.355E+03 0.259E+02 0.341E+01   0.379E+03 -.929E+01 -.155E+02   -.234E+02 -.167E+02 0.122E+02
   -.355E+03 0.109E+03 -.318E+02   0.377E+03 -.930E+02 0.178E+02   -.223E+02 -.156E+02 0.141E+02
   0.270E+03 0.250E+03 -.321E+02   -.268E+03 -.277E+03 0.181E+02   -.261E+01 0.268E+02 0.141E+02
   0.209E+03 0.242E+03 -.230E+02   -.206E+03 -.269E+03 0.941E+01   -.313E+01 0.264E+02 0.137E+02
   0.200E+03 0.295E+03 0.367E+01   -.197E+03 -.323E+03 -.158E+02   -.273E+01 0.286E+02 0.122E+02
   0.609E+02 -.163E+03 -.270E+03   -.396E+02 0.169E+03 0.289E+03   -.213E+02 -.591E+01 -.183E+02
   0.606E+02 -.164E+03 -.301E+03   -.394E+02 0.170E+03 0.320E+03   -.212E+02 -.663E+01 -.191E+02
   0.111E+03 0.134E+03 -.301E+03   -.127E+03 -.119E+03 0.320E+03   0.163E+02 -.151E+02 -.191E+02
   -.592E+02 0.169E+03 0.273E+03   0.379E+02 -.175E+03 -.291E+03   0.213E+02 0.635E+01 0.184E+02
   -.113E+03 -.134E+03 0.272E+03   0.129E+03 0.119E+03 -.290E+03   -.159E+02 0.155E+02 0.183E+02
   0.255E+03 0.218E+03 -.351E+03   -.272E+03 -.203E+03 0.371E+03   0.170E+02 -.150E+02 -.198E+02
   -.602E+02 0.166E+03 0.287E+03   0.390E+02 -.173E+03 -.306E+03   0.212E+02 0.670E+01 0.190E+02
   0.110E+03 0.134E+03 -.271E+03   -.126E+03 -.118E+03 0.289E+03   0.157E+02 -.156E+02 -.184E+02
   -.113E+03 -.135E+03 0.287E+03   0.130E+03 0.120E+03 -.305E+03   -.164E+02 0.150E+02 0.189E+02
   -.166E+03 -.164E+03 0.359E+03   0.182E+03 0.149E+03 -.379E+03   -.160E+02 0.154E+02 0.198E+02
   0.608E+02 -.333E+03 -.348E+03   -.395E+02 0.340E+03 0.367E+03   -.214E+02 -.771E+01 -.196E+02
   -.600E+02 0.226E+03 0.358E+03   0.387E+02 -.233E+03 -.378E+03   0.213E+02 0.615E+01 0.197E+02
   0.174E+03 -.311E+02 0.273E+03   -.169E+03 0.526E+02 -.292E+03   -.522E+01 -.216E+02 0.184E+02
   -.172E+03 0.293E+02 -.301E+03   0.167E+03 -.509E+02 0.320E+03   0.492E+01 0.217E+02 -.191E+02
   0.226E+03 -.612E+02 0.359E+03   -.220E+03 0.827E+02 -.379E+03   -.532E+01 -.215E+02 0.198E+02
   0.174E+03 -.307E+02 0.287E+03   -.169E+03 0.523E+02 -.306E+03   -.476E+01 -.217E+02 0.191E+02
   -.171E+03 0.286E+02 -.271E+03   0.166E+03 -.500E+02 0.289E+03   0.561E+01 0.214E+02 -.184E+02
   -.317E+03 0.112E+03 -.348E+03   0.313E+03 -.134E+03 0.368E+03   0.417E+01 0.224E+02 -.197E+02
   0.152E+03 -.300E+03 -.561E+02   -.162E+03 0.318E+03 0.359E+02   0.107E+02 -.182E+02 0.203E+02
   0.163E+03 -.291E+03 -.920E+02   -.173E+03 0.310E+03 0.720E+02   0.101E+02 -.190E+02 0.201E+02
   0.170E+03 0.286E+03 -.917E+02   -.182E+03 -.305E+03 0.717E+02   0.113E+02 0.183E+02 0.200E+02
   -.333E+03 0.434E+01 -.918E+02   0.355E+03 -.497E+01 0.719E+02   -.215E+02 0.628E+00 0.201E+02
   0.225E+03 0.371E+03 -.405E+02   -.234E+03 -.388E+03 0.193E+02   0.884E+01 0.171E+02 0.213E+02
   0.185E+03 0.281E+03 -.563E+02   -.195E+03 -.299E+03 0.361E+02   0.105E+02 0.183E+02 0.203E+02
   -.336E+03 0.195E+02 -.563E+02   0.357E+03 -.194E+02 0.361E+02   -.212E+02 -.791E-01 0.203E+02
   -.434E+03 0.814E+01 -.406E+02   0.453E+03 -.706E+01 0.194E+02   -.193E+02 -.108E+01 0.213E+02
   0.210E+03 -.381E+03 -.403E+02   -.221E+03 0.397E+03 0.191E+02   0.106E+02 -.163E+02 0.213E+02
   0.332E+03 -.247E+02 0.474E+02   -.354E+03 0.245E+02 -.271E+02   0.215E+02 0.232E+00 -.203E+02
   -.145E+03 0.300E+03 0.470E+02   0.156E+03 -.318E+03 -.267E+02   -.110E+02 0.184E+02 -.204E+02
   0.429E+03 -.195E+02 0.105E+03   -.449E+03 0.202E+02 -.847E+02   0.197E+02 -.735E+00 -.199E+02
   0.335E+03 -.893E+01 0.811E+02   -.356E+03 0.935E+01 -.607E+02   0.213E+02 -.427E+00 -.204E+02
   -.160E+03 0.295E+03 0.810E+02   0.171E+03 -.314E+03 -.606E+02   -.104E+02 0.186E+02 -.204E+02
   -.197E+03 0.380E+03 0.104E+03   0.207E+03 -.398E+03 -.845E+02   -.926E+01 0.174E+02 -.199E+02
   -.187E+03 -.275E+03 0.468E+02   0.198E+03 0.294E+03 -.264E+02   -.104E+02 -.186E+02 -.204E+02
   -.176E+03 -.287E+03 0.810E+02   0.187E+03 0.305E+03 -.606E+02   -.111E+02 -.184E+02 -.204E+02
   -.233E+03 -.361E+03 0.105E+03   0.244E+03 0.378E+03 -.847E+02   -.107E+02 -.167E+02 -.199E+02
 -----------------------------------------------------------------------------------------------
   0.468E+00 0.160E+01 -.118E+02   -.156E-11 -.796E-12 0.526E-12   -.742E+00 -.177E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88657      3.98174      5.88833        -0.165057      0.034312      0.027313
     -3.74870     11.90276     13.36421         0.000197     -0.000705     -0.001261
     -1.54173      2.73865     13.36402         0.003174     -0.001546      0.000580
      5.29181      9.23165     13.36391         0.004271     -0.003722     -0.000525
      8.43735      9.19544      1.54687         0.003561     -0.002488      0.002637
      1.60169      2.71042      1.54829         0.007410      0.000930      0.001930
     10.63639      0.03280      1.54864        -0.000638      0.001322      0.002207
     -1.59765      5.25386      8.39851         0.003347      0.001895     -0.000915
      3.14190      7.92441      8.39834        -0.002384     -0.003247      0.001508
     10.01740      3.94539      3.43211         0.006434     -0.004231     -0.003426
      5.29936      1.28852      3.43255        -0.001770     -0.006066     -0.000218
      1.54531      5.21785     11.45342         0.007886     -0.003467      0.007857
      8.43291      1.24398      6.49221         0.004597     -0.005390     -0.000734
     -1.54199     10.69724      8.39793        -0.006004     -0.000939     -0.005639
      5.35740      6.70384      3.43162         0.004161     -0.002512      0.001150
      1.60048     10.66582     11.45543         0.002416      0.007976      0.016815
     -3.14200      7.99164     11.45294        -0.000855      0.003166      0.007028
      8.48999      6.68037      6.49093         0.001509      0.002168     -0.009886
      3.75948      4.01304      6.48985         0.009061      0.007698     -0.007008
     -1.54124      2.74414      1.62639        -0.002946      0.005321      0.008741
     -1.53077     10.69880     11.53302         0.003635      0.000051     -0.000416
     -1.60349      5.26363     11.53416         0.001901      0.002668     -0.001527
      5.28410      1.28480      6.59546        -0.004142      0.005493      0.003201
      5.28728      9.23177      1.62610        -0.002264     -0.012246      0.013685
      5.36397      6.72421      6.59152         0.006015     -0.000302      0.003209
     -3.13898      7.99492      8.31454         0.009334      0.000443      0.001565
      3.75101      4.02728      3.33787        -0.008509      0.002646     -0.001528
      3.13706      7.91591     11.53302        -0.000504      0.000734      0.000476
     10.02617      3.93422      6.59393        -0.016699     -0.008789     -0.002463
     -3.74543     11.90040      1.62594         0.012176      0.003177      0.011543
      1.54263      5.21501      8.31384        -0.001099      0.005070     -0.000841
      1.60651     10.66602      8.31550         0.003563     -0.010196      0.008025
      8.42111      1.23401      3.33924         0.006031     -0.004513     -0.014793
      8.42518      9.19776     13.28693        -0.002519     -0.003983     -0.000959
      8.50664      6.67765      3.33880         0.000405      0.012732     -0.011309
     10.64703      0.04223     13.28813         0.007730      0.003099      0.003215
      1.60686      2.69814     13.28964         0.003554     -0.004998     -0.002308
     11.78331      1.30272      1.86854        -0.017630      0.011983      0.026097
     -1.97396      9.24945     11.75085        -0.000676      0.002541      0.002042
     -0.12690      5.60432     11.75201         0.002224     -0.005596      0.004501
     -2.11141      6.88507      8.07599         0.010098      0.008012      0.000650
      1.99219      6.65904      8.07304        -0.013329      0.005000      0.000734
      6.76141      1.61887      6.89373         0.003508      0.010595     -0.005647
      4.78866     10.87156     13.05895        -0.000307     -0.001665     -0.005119
      6.76480      9.55557      1.86631         0.001179     -0.025391      0.023205
     -4.91565     10.64648     13.05826         0.002014     -0.000811     -0.003897
      8.91328      2.65412      3.06322         0.026379     -0.016948     -0.018643
      4.92375      5.27348      6.88802         0.011495     -0.004843     -0.013614
      4.73422      2.89095      3.06121        -0.023729     -0.015809     -0.015054
      2.10345      9.02424     11.75099         0.004136      0.001263      0.002360
      0.13005     10.34169      8.07072         0.002057     -0.017241      0.004054
      8.98922      5.03999      6.89079         0.002128     -0.009531     -0.013171
      0.13111      2.35785     13.06191         0.002174      0.001162     -0.007465
      2.12711      1.08184      1.86702         0.024792      0.011875      0.021989
      7.02951      6.39591      3.06626         0.004354      0.030878     -0.019252
     11.47203      3.70830      2.51711         0.012973      0.018457     -0.004220
     -2.32456     11.64642     12.41717         0.001209      0.004158     -0.001363
     -2.02796      4.10280     12.41861        -0.003210     -0.000115     -0.000434
     11.26818      4.13968      7.44320        -0.006516      0.011390      0.004541
      4.56670      7.69735      7.44239        -0.004556     -0.018425     -0.000104
      4.83256      0.10830      7.44322         0.015611      0.005399     -0.001821
      4.35421      8.12920     12.41790         0.005050     -0.005785     -0.002664
      4.83782      8.08217      2.51541        -0.022119      0.001205     -0.005787
      4.36594      0.14877      2.51727         0.010171     -0.021938     -0.004389
     -4.35505      7.79853      7.42222         0.004964     -0.006954     -0.000545
      2.03265      3.85781     12.40198         0.008546     -0.003755      0.005233
      2.49422      3.84887      2.49816        -0.011089      0.024168     -0.004609
      2.53698     11.76707     12.40207        -0.001031      0.007525      0.004590
      8.97894      7.85405      2.49625         0.029389     -0.001747     -0.002202
      2.05382     11.81498      7.42443        -0.005612      0.000282      0.000193
      2.32149      4.25892      7.42287         0.003937      0.013180      0.000795
     -4.56463      8.24985     12.39993        -0.005153     -0.004649      0.005031
      9.20324      0.23625      2.49671        -0.013405     -0.024361     -0.000258
     -0.06582      2.85068      1.97911         0.000244     -0.019100     -0.002208
     -0.06115     10.82235     11.90469        -0.001372     -0.004127      0.005090
     -2.44514      6.47525     11.90408         0.009203      0.004533      0.004048
      0.06755      5.09814      7.96161         0.000664     -0.004957     -0.000591
      2.43820      9.44184      7.96500         0.010567      0.007868      0.000171
      4.43727      2.49221      6.97615        -0.003099     -0.006225     -0.000765
      6.95478      9.07207     12.91695         0.000957      0.005709     -0.007529
      4.45845     10.45627      1.98107         0.013303      0.004908     -0.002084
      2.44976      1.48674     12.91978        -0.005249     -0.003649     -0.009791
      9.33188      5.45958      2.95631        -0.011188     -0.010419     -0.004525
      6.83270      6.86340      6.96963        -0.001825      0.003947     -0.003227
      6.95334      1.12573      2.95899         0.002815      0.015273     -0.006078
     -2.50286      9.33025      7.96143        -0.007779     -0.001125     -0.000335
      2.50946      6.58088     11.90299        -0.002405      0.002493      0.002655
      4.39080      5.35258      2.95633         0.014707     -0.010893     -0.000866
     11.27290      1.37806     12.91590         0.007765     -0.004480     -0.008886
     -4.39119     10.57008      1.97983        -0.010706      0.010152     -0.000615
      9.41286      2.59276      6.97273         0.011031      0.007316      0.000334
     -1.77067      3.12781      0.16351        -0.000269     -0.012445      0.001627
     -1.74998     11.09804     10.07345         0.004380      0.000957      0.001947
     -1.83936      4.87323     10.07442         0.001072      0.004048      0.003987
      3.59394      7.90653     10.07371        -0.003087     -0.003156      0.004972
      5.10598      0.92688      5.12468        -0.000421     -0.001964      0.002922
      5.06805      8.84286      0.16322         0.010503      0.003061     -0.000677
     -3.29793     11.90572      0.16330        -0.007174      0.006312     -0.000512
     10.42797      3.96330      5.12404        -0.000190     -0.000220      0.002640
      5.13662      7.05769      5.12212         0.004238     -0.001990     -0.003746
     -3.59364      7.98570      9.77366         0.005997     -0.006002      0.000534
      1.77749      4.82903      9.77407         0.002321      0.006001      0.001242
      3.34115      4.03677      4.81279        -0.001231      0.002583     -0.005996
     10.19467      0.04637     14.74719         0.006052      0.004682     -0.000262
      8.64964      8.80385     14.74573        -0.005496      0.001126     -0.002226
      8.61987      0.87301      4.81337         0.002631     -0.004076      0.000055
      1.82242     11.06179      9.77594        -0.002903     -0.000321      0.001899
      1.83741      3.08999     14.74797         0.002969     -0.004488      0.000435
      8.72435      7.02845      4.81305        -0.004031      0.003601     -0.006319
 -----------------------------------------------------------------------------------
    total drift:                               -0.273772     -0.173788     -0.131189


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97500454 eV

  energy  without entropy=    -1002.97500454  energy(sigma->0) =    -1002.97500454
 
 d Force =-0.3689430E-05[-0.768E-05, 0.297E-06]  d Energy = 0.1486695E-04-0.186E-04
 d Force =-0.4419322E-01[-0.442E-01,-0.442E-01]  d Ewald  =-0.4289182E-01-0.130E-02


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


    POTLOK:  cpu time      2.1371: real time      2.1433


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


 stress matrix after NEB project (eV)
     -0.22201      0.02074      0.02419
      0.02093     -0.24468      0.00390
      0.02416      0.00391     -0.23609
  FORCES: max atom, RMS     0.170784    0.021605
  FORCE total and by dimension    0.225566    0.165057
  Stress total and by dimension    0.408613    0.244683


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


    WAVPRE:  cpu time      0.0168: real time      0.0170
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      42200.06 KBytes
  max/ min on nodes  :       1548.86        907.59

    ORTHCH:  cpu time      0.1584: real time      0.1588
    POTLOK:  cpu time      2.1342: real time      2.1406
    EDDIAG:  cpu time      0.4570: real time      0.4587
    CHARGE:  cpu time      0.1422: real time      0.1426
     LOOP+:  cpu time     31.6534: real time     31.7567


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




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


    POTLOK:  cpu time      0.4471: real time      0.4482
    SETDIJ:  cpu time      1.6914: real time      1.6954
    TRIAL :  cpu time      1.8166: real time      1.8214
    CORREC:  cpu time      3.0317: real time      3.0414
    CHARGE:  cpu time      0.1533: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.1467: real time      7.1668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1885768E-05  (-0.8677239E-05)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2350243 magnetization      -0.0490454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13824453
  Ewald energy   TEWEN  =     -1590.74771430
  -Hartree energ DENC   =    -60600.78835517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.84362199
  PAW double counting   =     78879.42449907   -84543.34906558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.91326771
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97499486 eV

  energy without entropy =    -1002.97499486  energy(sigma->0) =    -1002.97499486


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




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


    POTLOK:  cpu time      0.4895: real time      0.4910
    SETDIJ:  cpu time      1.6763: real time      1.6810
    TRIAL :  cpu time      1.7872: real time      1.7935
    CORREC:  cpu time      3.0382: real time      3.0483
    EDDIAG:  cpu time      0.4695: real time      0.4711
    CHARGE:  cpu time      0.1429: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.6046: real time      7.6297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3490582E-05  (-0.3862245E-05)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2343800 magnetization      -0.0490256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.13824453
  Ewald energy   TEWEN  =     -1590.74771430
  -Hartree energ DENC   =    -60600.83099163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.84565840
  PAW double counting   =     78879.43690368   -84543.35572277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.87841857
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97499835 eV

  energy without entropy =    -1002.97499835  energy(sigma->0) =    -1002.97499835


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


  average scaling for gradient   0.8242


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5117       2-105.7677       3-105.7685       4-105.7696       5-105.7183
       6-105.7178       7-105.7177       8-105.8199       9-105.8149      10-105.7591
      11-105.7594      12-105.7947      13-105.9065      14-105.8119      15-105.7607
      16-105.7953      17-105.7953      18-105.9126      19-105.9124      20 -84.8748
      21 -84.9513      22 -84.9514      23 -85.0947      24 -84.8762      25 -85.1012
      26 -84.9708      27 -84.8814      28 -84.9498      29 -85.0999      30 -84.8756
      31 -84.9686      32 -84.9644      33 -84.8808      34 -84.9195      35 -84.8794
      36 -84.9185      37 -84.9168      38-125.1810      39-125.2564      40-125.2570
      41-125.2765      42-125.2730      43-125.5267      44-125.2224      45-125.1838
      46-125.2240      47-125.1641      48-125.5346      49-125.1628      50-125.2572
      51-125.2684      52-125.5342      53-125.2219      54-125.1834      55-125.1618
      56-125.0874      57-125.1841      58-125.1854      59-125.2776      60-125.2739
      61-125.2659      62-125.1846      63-125.0880      64-125.0891      65-125.2077
      66-125.1658      67-125.0795      68-125.1685      69-125.0805      70-125.1998
      71-125.2016      72-125.1676      73-125.0794      74-125.1275      75-125.2059
      76-125.2050      77-125.2283      78-125.2241      79-125.3447      80-125.1741
      81-125.1290      82-125.1706      83-125.1270      84-125.3508      85-125.1313
      86-125.2326      87-125.2005      88-125.1344      89-125.1743      90-125.1261
      91-125.3429      92-125.1674      93-125.2428      94-125.2403      95-125.2390
      96-125.3287      97-125.1708      98-125.1692      99-125.3304     100-125.3324
     101-125.2466     102-125.2420     103-125.2406     104-125.1881     105-125.1882
     106-125.2380     107-125.2392     108-125.1852     109-125.2348
 
 
 
 E-fermi :   1.0751     XC(G=0):  -6.2611     alpha+bet : -5.9011

 Fermi energy:         1.0751396148

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7577      1.00000
      2    -106.7378      1.00000
      3    -106.7378      1.00000
      4    -106.7317      1.00000
      5    -106.6444      1.00000
      6    -106.6397      1.00000
      7    -106.6368      1.00000
      8    -106.6198      1.00000
      9    -106.6191      1.00000
     10    -106.6189      1.00000
     11    -106.5938      1.00000
     12    -106.5929      1.00000
     13    -106.5921      1.00000
     14    -106.5850      1.00000
     15    -106.5835      1.00000
     16    -106.5834      1.00000
     17    -106.5408      1.00000
     18    -106.5405      1.00000
     19    -106.5405      1.00000
     20     -69.6985      1.00000
     21     -69.6970      1.00000
     22     -69.6503      1.00000
     23     -66.4810      1.00000
     24     -66.4807      1.00000
     25     -66.4750      1.00000
     26     -66.4679      1.00000
     27     -66.4677      1.00000
     28     -66.4616      1.00000
     29     -66.4528      1.00000
     30     -66.4527      1.00000
     31     -66.4465      1.00000
     32     -66.3853      1.00000
     33     -66.3806      1.00000
     34     -66.3779      1.00000
     35     -66.3735      1.00000
     36     -66.3687      1.00000
     37     -66.3659      1.00000
     38     -66.3616      1.00000
     39     -66.3611      1.00000
     40     -66.3607      1.00000
     41     -66.3603      1.00000
     42     -66.3565      1.00000
     43     -66.3533      1.00000
     44     -66.3499      1.00000
     45     -66.3497      1.00000
     46     -66.3494      1.00000
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    500       9.7953      0.00000
 Fermi energy:         1.0751396148

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8542      1.00000
      2    -106.7379      1.00000
      3    -106.7378      1.00000
      4    -106.7317      1.00000
      5    -106.6444      1.00000
      6    -106.6397      1.00000
      7    -106.6368      1.00000
      8    -106.6198      1.00000
      9    -106.6191      1.00000
     10    -106.6189      1.00000
     11    -106.5938      1.00000
     12    -106.5929      1.00000
     13    -106.5921      1.00000
     14    -106.5850      1.00000
     15    -106.5835      1.00000
     16    -106.5834      1.00000
     17    -106.5408      1.00000
     18    -106.5405      1.00000
     19    -106.5405      1.00000
     20     -69.7761      1.00000
     21     -69.7755      1.00000
     22     -69.7220      1.00000
     23     -66.4811      1.00000
     24     -66.4807      1.00000
     25     -66.4750      1.00000
     26     -66.4680      1.00000
     27     -66.4678      1.00000
     28     -66.4617      1.00000
     29     -66.4527      1.00000
     30     -66.4526      1.00000
     31     -66.4464      1.00000
     32     -66.3853      1.00000
     33     -66.3806      1.00000
     34     -66.3779      1.00000
     35     -66.3735      1.00000
     36     -66.3687      1.00000
     37     -66.3658      1.00000
     38     -66.3616      1.00000
     39     -66.3611      1.00000
     40     -66.3607      1.00000
     41     -66.3603      1.00000
     42     -66.3565      1.00000
     43     -66.3533      1.00000
     44     -66.3499      1.00000
     45     -66.3497      1.00000
     46     -66.3494      1.00000
     47     -66.3358      1.00000
     48     -66.3354      1.00000
     49     -66.3349      1.00000
     50     -66.3348      1.00000
     51     -66.3342      1.00000
     52     -66.3331      1.00000
     53     -66.3279      1.00000
     54     -66.3263      1.00000
     55     -66.3263      1.00000
     56     -66.3239      1.00000
     57     -66.3230      1.00000
     58     -66.3220      1.00000
     59     -66.3152      1.00000
     60     -66.3138      1.00000
     61     -66.3133      1.00000
     62     -66.3101      1.00000
     63     -66.3087      1.00000
     64     -66.3084      1.00000
     65     -66.3001      1.00000
     66     -66.2987      1.00000
     67     -66.2987      1.00000
     68     -66.2821      1.00000
     69     -66.2818      1.00000
     70     -66.2815      1.00000
     71     -66.2707      1.00000
     72     -66.2705      1.00000
     73     -66.2701      1.00000
     74     -66.2593      1.00000
     75     -66.2588      1.00000
     76     -66.2588      1.00000
     77     -24.4222      1.00000
     78     -24.3361      1.00000
     79     -24.3338      1.00000
     80     -24.3164      1.00000
     81     -24.2597      1.00000
     82     -24.2515      1.00000
     83     -24.2492      1.00000
     84     -24.1946      1.00000
     85     -24.1921      1.00000
     86     -24.1692      1.00000
     87     -24.1592      1.00000
     88     -24.1588      1.00000
     89     -24.1359      1.00000
     90     -24.1252      1.00000
     91     -24.1232      1.00000
     92     -24.0839      1.00000
     93     -24.0832      1.00000
     94     -24.0730      1.00000
     95     -22.1300      1.00000
     96     -22.1279      1.00000
     97     -22.1154      1.00000
     98     -22.0924      1.00000
     99     -22.0912      1.00000
    100     -22.0496      1.00000
    101     -22.0310      1.00000
    102     -22.0305      1.00000
    103     -22.0136      1.00000
    104     -22.0047      1.00000
    105     -22.0042      1.00000
    106     -21.9393      1.00000
    107     -21.9382      1.00000
    108     -21.8977      1.00000
    109     -21.8976      1.00000
    110     -21.8576      1.00000
    111     -21.8449      1.00000
    112     -21.8204      1.00000
    113     -21.7877      1.00000
    114     -21.7851      1.00000
    115     -21.7588      1.00000
    116     -21.7343      1.00000
    117     -21.7319      1.00000
    118     -21.7264      1.00000
    119     -21.7261      1.00000
    120     -21.7248      1.00000
    121     -21.7186      1.00000
    122     -21.7023      1.00000
    123     -21.6956      1.00000
    124     -21.6897      1.00000
    125     -21.6894      1.00000
    126     -21.6856      1.00000
    127     -21.6838      1.00000
    128     -21.6818      1.00000
    129     -21.6779      1.00000
    130     -21.6776      1.00000
    131     -21.6685      1.00000
    132     -21.6674      1.00000
    133     -21.6633      1.00000
    134     -21.6603      1.00000
    135     -21.6593      1.00000
    136     -21.6439      1.00000
    137     -21.6418      1.00000
    138     -21.6335      1.00000
    139     -21.6273      1.00000
    140     -21.6263      1.00000
    141     -21.6142      1.00000
    142     -21.6123      1.00000
    143     -21.6063      1.00000
    144     -21.5995      1.00000
    145     -21.5990      1.00000
    146     -21.5887      1.00000
    147     -21.5881      1.00000
    148     -21.5875      1.00000
    149     -12.5786      1.00000
    150     -12.1283      1.00000
    151     -12.0684      1.00000
    152     -11.8945      1.00000
    153     -11.8923      1.00000
    154     -11.8513      1.00000
    155     -11.8498      1.00000
    156     -11.5969      1.00000
    157     -11.5953      1.00000
    158     -11.3899      1.00000
    159     -11.3400      1.00000
    160     -11.3386      1.00000
    161     -11.3339      1.00000
    162     -11.2974      1.00000
    163     -11.2972      1.00000
    164     -11.2641      1.00000
    165     -11.2546      1.00000
    166     -11.2539      1.00000
    167     -10.1869      1.00000
    168     -10.0185      1.00000
    169     -10.0173      1.00000
    170      -9.9588      1.00000
    171      -9.9560      1.00000
    172      -9.9557      1.00000
    173      -9.8999      1.00000
    174      -9.7333      1.00000
    175      -9.7324      1.00000
    176      -9.5542      1.00000
    177      -9.5518      1.00000
    178      -9.1275      1.00000
    179      -9.1254      1.00000
    180      -9.1169      1.00000
    181      -9.1162      1.00000
    182      -9.0403      1.00000
    183      -8.9835      1.00000
    184      -8.9644      1.00000
    185      -8.9611      1.00000
    186      -8.9026      1.00000
    187      -8.8904      1.00000
    188      -8.8899      1.00000
    189      -8.8105      1.00000
    190      -8.8095      1.00000
    191      -8.7713      1.00000
    192      -8.7710      1.00000
    193      -8.7590      1.00000
    194      -8.7328      1.00000
    195      -8.7313      1.00000
    196      -8.7103      1.00000
    197      -8.7081      1.00000
    198      -8.7076      1.00000
    199      -8.5811      1.00000
    200      -8.5426      1.00000
    201      -8.5400      1.00000
    202      -8.5384      1.00000
    203      -8.5252      1.00000
    204      -8.5178      1.00000
    205      -8.4969      1.00000
    206      -8.4963      1.00000
    207      -8.4486      1.00000
    208      -8.4372      1.00000
    209      -8.4272      1.00000
    210      -8.4251      1.00000
    211      -8.4032      1.00000
    212      -8.4020      1.00000
    213      -8.3554      1.00000
    214      -8.2095      1.00000
    215      -8.2065      1.00000
    216      -8.1409      1.00000
    217      -8.1403      1.00000
    218      -8.1121      1.00000
    219      -8.0437      1.00000
    220      -7.9464      1.00000
    221      -6.5607      1.00000
    222      -6.4512      1.00000
    223      -6.4476      1.00000
    224      -6.4124      1.00000
    225      -6.3894      1.00000
    226      -6.3438      1.00000
    227      -6.3432      1.00000
    228      -6.3343      1.00000
    229      -6.3333      1.00000
    230      -6.3064      1.00000
    231      -6.2945      1.00000
    232      -6.2760      1.00000
    233      -6.2749      1.00000
    234      -6.2173      1.00000
    235      -6.2025      1.00000
    236      -6.2000      1.00000
    237      -6.1802      1.00000
    238      -6.1799      1.00000
    239      -6.1442      1.00000
    240      -6.1092      1.00000
    241      -6.1088      1.00000
    242      -6.0564      1.00000
    243      -6.0559      1.00000
    244      -6.0112      1.00000
    245      -5.9603      1.00000
    246      -5.9602      1.00000
    247      -5.9443      1.00000
    248      -5.7753      1.00000
    249      -5.6011      1.00000
    250      -5.5828      1.00000
    251      -5.5320      1.00000
    252      -5.5155      1.00000
    253      -5.4647      1.00000
    254      -5.4631      1.00000
    255      -5.4280      1.00000
    256      -5.4055      1.00000
    257      -5.3939      1.00000
    258      -5.3903      1.00000
    259      -5.3885      1.00000
    260      -5.3479      1.00000
    261      -5.3474      1.00000
    262      -5.3156      1.00000
    263      -5.3131      1.00000
    264      -5.2164      1.00000
    265      -5.2146      1.00000
    266      -5.2088      1.00000
    267      -5.1974      1.00000
    268      -5.1356      1.00000
    269      -5.1346      1.00000
    270      -5.1297      1.00000
    271      -5.1284      1.00000
    272      -5.1277      1.00000
    273      -5.0998      1.00000
    274      -5.0979      1.00000
    275      -5.0645      1.00000
    276      -5.0636      1.00000
    277      -5.0631      1.00000
    278      -5.0417      1.00000
    279      -5.0406      1.00000
    280      -5.0368      1.00000
    281      -5.0361      1.00000
    282      -5.0271      1.00000
    283      -5.0253      1.00000
    284      -5.0251      1.00000
    285      -5.0133      1.00000
    286      -5.0128      1.00000
    287      -5.0122      1.00000
    288      -4.9915      1.00000
    289      -4.9910      1.00000
    290      -4.9902      1.00000
    291      -4.9623      1.00000
    292      -4.9567      1.00000
    293      -4.9560      1.00000
    294      -4.9382      1.00000
    295      -4.9377      1.00000
    296      -4.9239      1.00000
    297      -4.9232      1.00000
    298      -4.9214      1.00000
    299      -4.9015      1.00000
    300      -4.8756      1.00000
    301      -4.8753      1.00000
    302      -4.8640      1.00000
    303      -4.8195      1.00000
    304      -4.8185      1.00000
    305      -4.7980      1.00000
    306      -4.7631      1.00000
    307      -4.7627      1.00000
    308      -4.7464      1.00000
    309      -4.7459      1.00000
    310      -4.6675      1.00000
    311      -4.0756      1.00000
    312      -4.0709      1.00000
    313      -3.9939      1.00000
    314      -3.9829      1.00000
    315      -3.9819      1.00000
    316      -3.9472      1.00000
    317      -3.9468      1.00000
    318      -3.9344      1.00000
    319      -3.9182      1.00000
    320      -3.9167      1.00000
    321      -3.9050      1.00000
    322      -3.8896      1.00000
    323      -3.8860      1.00000
    324      -3.8851      1.00000
    325      -3.8697      1.00000
    326      -3.8486      1.00000
    327      -3.8483      1.00000
    328      -3.8222      1.00000
    329      -3.8209      1.00000
    330      -3.8195      1.00000
    331      -3.8061      1.00000
    332      -3.7836      1.00000
    333      -3.7565      1.00000
    334      -3.7561      1.00000
    335      -3.7159      1.00000
    336      -3.7154      1.00000
    337      -3.7012      1.00000
    338      -3.6031      1.00000
    339      -3.5084      1.00000
    340      -3.5065      1.00000
    341      -3.4218      1.00000
    342      -3.4207      1.00000
    343      -3.3890      1.00000
    344      -3.3883      1.00000
    345      -3.3446      1.00000
    346      -3.3435      1.00000
    347      -3.2842      1.00000
    348      -3.2838      1.00000
    349      -3.2510      1.00000
    350      -3.2502      1.00000
    351      -3.2460      1.00000
    352      -3.2347      1.00000
    353      -3.2188      1.00000
    354      -3.2177      1.00000
    355      -3.1962      1.00000
    356      -3.1960      1.00000
    357      -3.1890      1.00000
    358      -3.1283      1.00000
    359      -3.1006      1.00000
    360      -3.0914      1.00000
    361      -3.0914      1.00000
    362      -3.0874      1.00000
    363      -3.0506      1.00000
    364      -3.0185      1.00000
    365      -0.3435      1.00000
    366      -0.3428      1.00000
    367      -0.2738      1.00000
    368      -0.2481      1.00000
    369      -0.2429      1.00000
    370       1.7376      0.00000
    371       3.5203      0.00000
    372       4.1065      0.00000
    373       4.5285      0.00000
    374       4.5312      0.00000
    375       4.6295      0.00000
    376       4.7763      0.00000
    377       4.7777      0.00000
    378       4.8479      0.00000
    379       5.0926      0.00000
    380       5.3546      0.00000
    381       5.3922      0.00000
    382       5.3967      0.00000
    383       5.5213      0.00000
    384       5.6093      0.00000
    385       5.6113      0.00000
    386       5.6166      0.00000
    387       5.6421      0.00000
    388       5.6457      0.00000
    389       5.6652      0.00000
    390       5.6675      0.00000
    391       6.0612      0.00000
    392       6.0678      0.00000
    393       6.0799      0.00000
    394       6.3068      0.00000
    395       6.3928      0.00000
    396       6.4690      0.00000
    397       6.5126      0.00000
    398       6.5483      0.00000
    399       6.5550      0.00000
    400       6.6872      0.00000
    401       6.7794      0.00000
    402       6.7845      0.00000
    403       6.8253      0.00000
    404       6.8318      0.00000
    405       6.8655      0.00000
    406       6.9073      0.00000
    407       6.9123      0.00000
    408       6.9493      0.00000
    409       6.9582      0.00000
    410       6.9622      0.00000
    411       6.9705      0.00000
    412       6.9827      0.00000
    413       6.9879      0.00000
    414       7.0316      0.00000
    415       7.0352      0.00000
    416       7.0478      0.00000
    417       7.0709      0.00000
    418       7.0752      0.00000
    419       7.1129      0.00000
    420       7.1203      0.00000
    421       7.2569      0.00000
    422       7.2790      0.00000
    423       7.2920      0.00000
    424       7.3063      0.00000
    425       7.4153      0.00000
    426       7.4502      0.00000
    427       7.4619      0.00000
    428       7.4718      0.00000
    429       7.4767      0.00000
    430       7.4972      0.00000
    431       7.5107      0.00000
    432       7.5453      0.00000
    433       7.5558      0.00000
    434       7.5663      0.00000
    435       7.5892      0.00000
    436       7.5977      0.00000
    437       7.6152      0.00000
    438       7.6782      0.00000
    439       7.6841      0.00000
    440       7.6913      0.00000
    441       7.7531      0.00000
    442       7.7635      0.00000
    443       7.7988      0.00000
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    450       7.9709      0.00000
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    452       8.0035      0.00000
    453       8.0218      0.00000
    454       8.1104      0.00000
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    456       8.1855      0.00000
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    458       8.2286      0.00000
    459       8.2614      0.00000
    460       8.2849      0.00000
    461       8.3431      0.00000
    462       8.3663      0.00000
    463       8.3782      0.00000
    464       8.4051      0.00000
    465       8.4270      0.00000
    466       8.4604      0.00000
    467       8.4805      0.00000
    468       8.4875      0.00000
    469       8.5389      0.00000
    470       8.5692      0.00000
    471       8.6027      0.00000
    472       8.6843      0.00000
    473       8.7490      0.00000
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    475       8.8046      0.00000
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    479       8.8892      0.00000
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    484       9.0425      0.00000
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    486       9.0840      0.00000
    487       9.1208      0.00000
    488       9.1686      0.00000
    489       9.2079      0.00000
    490       9.2485      0.00000
    491       9.2791      0.00000
    492       9.3235      0.00000
    493       9.3647      0.00000
    494       9.4007      0.00000
    495       9.4631      0.00000
    496       9.4958      0.00000
    497       9.5467      0.00000
    498       9.5966      0.00000
    499       9.6646      0.00000
    500       9.7215      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.043  16.002 -16.290   0.001  -0.058  -0.002   0.001  -0.053
 16.002   3.729  -6.570  -0.000   0.014   0.001  -0.000   0.014
-16.290  -6.570  15.444   0.000  -0.018  -0.001   0.000  -0.002
  0.001  -0.000   0.000 -73.105   0.001  -0.001 -63.742   0.001
 -0.058   0.014  -0.018   0.001 -73.080  -0.000   0.001 -63.720
 -0.002   0.001  -0.001  -0.001  -0.000 -73.103  -0.001  -0.000
  0.001  -0.000   0.000 -63.742   0.001  -0.001 -55.632   0.001
 -0.053   0.014  -0.002   0.001 -63.720  -0.000   0.001 -55.613
 -0.002   0.001  -0.000  -0.001  -0.000 -63.740  -0.001  -0.000
  0.000  -0.000   0.001   8.717   0.000  -0.000   5.128   0.000
 -0.067  -0.010   0.071   0.000   8.719  -0.000   0.000   5.130
 -0.002  -0.000   0.000  -0.000  -0.000   8.718  -0.000  -0.000
 -0.001   0.000  -0.000  -0.003  -0.000   0.006  -0.003  -0.000
  0.001  -0.000   0.001  -0.058   0.000  -0.000  -0.048   0.000
  0.015   0.000  -0.006  -0.000  -0.071   0.001  -0.000  -0.063
 -0.000  -0.000  -0.000  -0.000  -0.002  -0.058  -0.000  -0.001
  0.001  -0.000   0.001   0.005   0.000  -0.001   0.006   0.000
  0.001  -0.000   0.001  -0.001  -0.000   0.008  -0.000  -0.000
 -0.001   0.000  -0.001   0.055  -0.000  -0.000   0.051  -0.000
 -0.013   0.000   0.010   0.000   0.048  -0.001   0.000   0.048
 -0.000  -0.000   0.000  -0.000   0.002   0.056  -0.000   0.001
 -0.001   0.000  -0.001   0.009   0.000   0.005   0.005   0.000
 -0.000   0.000  -0.000   0.005   0.000  -0.020   0.006   0.000
  0.000  -0.000   0.001  -0.053   0.000   0.000  -0.050   0.000
  0.008   0.002   0.004   0.000  -0.028   0.001   0.000  -0.022
  0.000   0.000  -0.000   0.000  -0.001  -0.054   0.000  -0.001
  0.000  -0.000   0.000  -0.020  -0.000  -0.008  -0.021  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.000   0.000  -0.001  -0.000   0.002  -0.000  -0.000
 -0.000  -0.000   0.000   0.004   0.000   0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001   0.000  -0.000   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006  -0.000   0.000   0.000  -0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.000  -0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005  -0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000  -0.000  -0.013  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.992  16.009 -16.329   0.001  -0.051  -0.002   0.001  -0.044
 16.009   3.755  -6.479  -0.000   0.012   0.001  -0.000   0.009
-16.329  -6.479  15.927   0.001   0.012  -0.001   0.000   0.006
  0.001  -0.000   0.001 -73.170   0.000  -0.000 -63.802   0.000
 -0.051   0.012   0.012   0.000 -73.136  -0.000   0.000 -63.774
 -0.002   0.001  -0.001  -0.000  -0.000 -73.170  -0.000  -0.000
  0.001  -0.000   0.000 -63.802   0.000  -0.000 -55.682   0.000
 -0.044   0.009   0.006   0.000 -63.774  -0.000   0.000 -55.659
 -0.002   0.001  -0.001  -0.000  -0.000 -63.802  -0.000  -0.000
  0.001  -0.000  -0.001   8.606  -0.001   0.001   5.043  -0.001
 -0.037  -0.004  -0.022  -0.001   8.627   0.000  -0.001   5.064
 -0.002  -0.000   0.000   0.001   0.000   8.604   0.001   0.000
 -0.000  -0.000   0.000  -0.006  -0.000   0.014  -0.006  -0.000
  0.000   0.001  -0.001  -0.049   0.000  -0.000  -0.044   0.000
  0.021  -0.006   0.005  -0.000  -0.079   0.001  -0.000  -0.072
 -0.000  -0.000   0.000  -0.000  -0.002  -0.049  -0.000  -0.001
 -0.000   0.001  -0.001   0.013   0.000   0.003   0.013   0.000
 -0.001   0.000   0.001   0.002   0.000  -0.001   0.003   0.000
  0.000  -0.000  -0.001   0.042  -0.000   0.000   0.035  -0.000
 -0.024   0.004   0.014   0.000   0.052  -0.001   0.000   0.046
  0.000   0.000   0.000   0.000   0.002   0.042   0.000   0.001
  0.001  -0.000  -0.001  -0.001  -0.000   0.001  -0.002  -0.000
  0.001   0.000  -0.000   0.001  -0.000  -0.007   0.002   0.000
 -0.001  -0.001   0.000  -0.011   0.001  -0.000  -0.010   0.001
  0.024   0.003  -0.002  -0.000  -0.003   0.001  -0.000   0.003
  0.000   0.000   0.000  -0.000  -0.001  -0.011   0.000  -0.001
 -0.002  -0.001   0.000  -0.009  -0.000  -0.003  -0.012  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.001   0.003   0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.001  -0.013  -0.000   0.001  -0.010
  0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.003  -0.002  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.007   1.037  -0.001   0.002   0.280  -0.000  -0.003  -0.300   0.000   0.000   0.009  -0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   2.185   0.004  -0.001  -0.220  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.210   0.001   0.000   0.007  -0.000  -0.000   0.000  -0.084   0.001
 -0.000  -0.000   0.000  -0.001  -0.001   2.191   0.001   0.001  -0.226  -0.000  -0.000   0.007   0.126  -0.001  -0.000   0.097
 -0.000  -0.003   0.000  -0.220  -0.004   0.001   0.264   0.005  -0.001  -0.007  -0.000   0.000   0.042  -0.102   0.001   0.000
  0.002  -0.300   0.001  -0.004  -0.210   0.001   0.005   0.251  -0.001  -0.000  -0.007   0.000   0.000  -0.000   0.092  -0.001
  0.000   0.000  -0.000   0.001   0.001  -0.226  -0.001  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
  0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.000   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.004   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000  -0.000   0.002
  0.000   0.002   0.000  -0.039  -0.000   0.126   0.042   0.000  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.102  -0.000   0.001   0.002  -0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.092   0.000  -0.000  -0.004  -0.000   0.000   0.000   1.999   0.000
  0.000   0.001   0.000  -0.000   0.001   0.097   0.000  -0.001  -0.105  -0.000   0.000   0.002  -0.000   0.000   0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.044   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005   0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.006  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.005
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.004  -0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.002
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005   0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006   0.000
 -0.000   0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.002   0.000  -0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.353  -0.001  -0.006  -0.385   0.001   0.000   0.011  -0.000  -0.002   0.002  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.011   0.074  -0.001   0.000
 -0.000   0.353  -0.000   0.002   0.133  -0.000  -0.002  -0.147   0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.024   0.000   0.000  -0.030  -0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.012  -0.080   0.001  -0.000
  0.000  -0.385   0.001  -0.002  -0.147   0.000   0.003   0.163  -0.000  -0.000  -0.004   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.030  -0.000  -0.000   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.080
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.004   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.012   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000   0.000  -0.000   0.074  -0.000   0.000  -0.080  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.001   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000   0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000   0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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      0.2536: real time      0.2543
    STRESS:  cpu time      2.6134: real time      2.6213
    FORCOR:  cpu time      0.4096: real time      0.4112
    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   731.13824   731.13824   731.13824
  Ewald     678.64360   687.85753 -2957.55356     0.24435   -13.21619    -3.65871
  Hartree 21287.73157 21298.59883 18014.50829    -0.71662   -12.08010    -3.74812
  E(xc)   -4262.98142 -4262.97268 -4262.60116     0.01143     0.00473    -0.00114
  Local  -38097.00772-38117.52944-31194.89819     0.46484    25.35714     7.46687
  n-local  1639.73218  1639.75086  1639.23578     0.01390    -0.02534     0.02642
  augment  4108.47634  4108.51207  4109.90613     0.03737    -0.02150    -0.02916
  Kinetic 13913.81234 13914.16284 13919.83230    -0.03018    -0.02090    -0.02162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.45488    -0.48174    -0.43216     0.02509    -0.00218     0.03454
  in kB      -0.29772    -0.31529    -0.28285     0.01642    -0.00142     0.02260
  external pressure =       -0.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.97
      direct lattice vectors                 reciprocal lattice vectors
    13.782517211 -0.000155704  0.000089099     0.072556160  0.041891685  0.000001649
    -6.891720796 11.936421178 -0.000770059     0.000000946  0.083777751  0.000006016
     0.000278645 -0.001068462 14.880127836    -0.000000434  0.000004085  0.067203724

  length of vectors
    13.782517212 13.783104391 14.880127877     0.083781320  0.083777752  0.067203724


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.393E+01 0.264E+01 -.180E+03   0.373E+01 -.267E+01 0.168E+03   0.130E-01 0.770E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.411E+00 0.650E+00 -.802E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.835E+00 0.122E-01 -.835E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.393E+00 -.748E+00 -.800E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.787E+02 0.122E+03   0.499E+00 0.135E+00 0.338E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.410E+00 0.341E+00 0.387E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.139E+00 -.559E+00 0.360E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.374E+00 -.789E+00 -.765E+00
   -.168E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.446E+00 0.645E+00 -.769E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.544E+00 0.692E+00 0.530E+00
   0.413E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.341E+00 -.872E+00 0.526E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.756E+00 0.722E-01 0.403E+00
   -.348E+03 0.331E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.631E-01 0.586E+00 0.577E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.824E+00 -.498E-01 -.690E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.936E+00 0.288E-01 0.507E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.495E+00 0.587E+00 0.466E+00
   0.193E+03 0.129E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.277E+00 -.719E+00 0.415E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.539E+00 -.318E+00 0.664E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.557E+00 -.252E+00 0.607E+00
   -.275E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.150E+00 0.201E+00 0.217E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.183E+00 0.187E+00 0.291E+00
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 -----------------------------------------------------------------------------------------------
   0.382E+00 0.162E+01 -.118E+02   0.568E-13 -.682E-12 0.966E-12   -.655E+00 -.179E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88661      3.98174      5.88833        -0.190962      0.046722      0.035880
     -3.74871     11.90278     13.36423         0.002005      0.004800     -0.005734
     -1.54173      2.73866     13.36404        -0.002367     -0.000021     -0.006517
      5.29182      9.23166     13.36392         0.000190      0.001042     -0.004141
      8.43736      9.19545      1.54687         0.001457     -0.007750     -0.001456
      1.60169      2.71043      1.54829         0.002645      0.002295      0.002344
     10.63640      0.03281      1.54864        -0.002917     -0.003372      0.001782
     -1.59766      5.25387      8.39852         0.002486      0.009456      0.003840
      3.14190      7.92442      8.39836        -0.000668      0.001545     -0.001208
     10.01742      3.94540      3.43211        -0.001839      0.006707     -0.003397
      5.29936      1.28852      3.43256         0.003848      0.004028     -0.005125
      1.54531      5.21786     11.45344         0.000336     -0.000274      0.001227
      8.43292      1.24397      6.49222        -0.006524      0.000395     -0.008015
     -1.54200     10.69726      8.39794         0.020984     -0.007095      0.009867
      5.35741      6.70385      3.43162        -0.004526      0.000909     -0.004373
      1.60048     10.66584     11.45546        -0.003520     -0.002987     -0.004194
     -3.14201      7.99166     11.45295         0.006366     -0.005941     -0.001915
      8.49001      6.68038      6.49093         0.000215     -0.000620     -0.000415
      3.75949      4.01305      6.48985        -0.003058     -0.006907      0.001075
     -1.54124      2.74415      1.62639        -0.002969      0.007071      0.009718
     -1.53078     10.69882     11.53304         0.004095     -0.000063     -0.000698
     -1.60350      5.26364     11.53418         0.001771      0.002979     -0.002404
      5.28411      1.28480      6.59546        -0.006329      0.006972      0.003851
      5.28729      9.23178      1.62610        -0.003089     -0.013738      0.015679
      5.36398      6.72422      6.59152         0.006816      0.001199      0.004849
     -3.13899      7.99494      8.31455         0.010155      0.000731      0.001961
      3.75101      4.02728      3.33787        -0.008868      0.002857     -0.000034
      3.13707      7.91592     11.53304        -0.000723      0.001104      0.000770
     10.02619      3.93423      6.59393        -0.018726     -0.011254     -0.001508
     -3.74544     11.90042      1.62594         0.014103      0.003469      0.013141
      1.54263      5.21502      8.31385        -0.001112      0.004412     -0.000901
      1.60651     10.66604      8.31551         0.003980     -0.011250      0.009389
      8.42113      1.23400      3.33925         0.006222     -0.004304     -0.017016
      8.42519      9.19778     13.28694        -0.002722     -0.005024     -0.000851
      8.50666      6.67766      3.33880        -0.000224      0.014329     -0.012225
     10.64705      0.04223     13.28814         0.008631      0.003291      0.004501
      1.60686      2.69814     13.28966         0.004322     -0.005386     -0.002352
     11.78332      1.30272      1.86855         0.002329     -0.004685     -0.002293
     -1.97397      9.24947     11.75086         0.002842     -0.001013     -0.001280
     -0.12691      5.60433     11.75202         0.002905      0.000390     -0.002104
     -2.11140      6.88509      8.07600        -0.004772     -0.003089      0.002072
      1.99218      6.65906      8.07305         0.006990     -0.005354      0.001551
      6.76141      1.61889      6.89373         0.015774     -0.012949     -0.002090
      4.78867     10.87158     13.05896         0.001559     -0.003098      0.002210
      6.76480      9.55557      1.86633         0.004985      0.003294     -0.004238
     -4.91566     10.64649     13.05827         0.005038      0.004209     -0.000523
      8.91331      2.65411      3.06321        -0.006917     -0.000869      0.005592
      4.92377      5.27348      6.88801        -0.011555      0.004111      0.013936
      4.73421      2.89095      3.06120         0.014505     -0.008333      0.004571
      2.10345      9.02426     11.75100         0.003715     -0.004413      0.000223
      0.13006     10.34170      8.07073        -0.011096      0.009870      0.001210
      8.98922      5.04000      6.89078         0.016404     -0.011054      0.004495
      0.13110      2.35785     13.06192        -0.000494      0.001007      0.001023
      2.12712      1.08185      1.86703        -0.000908     -0.001716     -0.003055
      7.02951      6.39594      3.06625         0.009385     -0.009011      0.005492
     11.47205      3.70832      2.51712         0.006144     -0.009944     -0.006683
     -2.32456     11.64645     12.41719         0.000738     -0.002185      0.002534
     -2.02797      4.10281     12.41862         0.004738     -0.005129      0.004095
     11.26818      4.13970      7.44321         0.016885     -0.009803      0.000885
      4.56669      7.69735      7.44240         0.014414      0.007541     -0.007339
      4.83257      0.10830      7.44324        -0.006562      0.011665     -0.010851
      4.35422      8.12921     12.41792        -0.002000      0.002024      0.001460
      4.83781      8.08217      2.51541         0.009999      0.016371     -0.012379
      4.36596      0.14876      2.51727        -0.015277      0.001235     -0.013052
     -4.35506      7.79854      7.42223        -0.001595      0.000856     -0.001992
      2.03266      3.85782     12.40200        -0.001400      0.003194     -0.002787
      2.49421      3.84889      2.49816         0.005917     -0.008270      0.002055
      2.53699     11.76710     12.40209        -0.008747     -0.007844     -0.008054
      8.97897      7.85407      2.49625        -0.008304     -0.011982      0.007601
      2.05382     11.81500      7.42444         0.005380      0.004954     -0.006826
      2.32150      4.25894      7.42288        -0.001956     -0.006369      0.003179
     -4.56464      8.24986     12.39995         0.003428      0.002682     -0.000697
      9.20325      0.23623      2.49671         0.001831      0.012428      0.003125
     -0.06582      2.85067      1.97911         0.002661      0.005392      0.001516
     -0.06116     10.82237     11.90471         0.001456      0.000107     -0.002098
     -2.44514      6.47527     11.90409         0.000116     -0.000438     -0.002887
      0.06754      5.09815      7.96162         0.005029      0.004128      0.001821
      2.43822      9.44186      7.96501        -0.008142      0.003521      0.003584
      4.43727      2.49221      6.97616         0.013442     -0.006024     -0.006176
      6.95478      9.07208     12.91696         0.005812     -0.001693      0.002621
      4.45847     10.45629      1.98107        -0.003101      0.001018      0.000559
      2.44976      1.48674     12.91978         0.000794      0.004934      0.004765
      9.33188      5.45959      2.95631         0.013612     -0.013538      0.002264
      6.83271      6.86341      6.96964        -0.007564     -0.004268     -0.001941
      6.95335      1.12575      2.95899        -0.001286     -0.001375      0.003712
     -2.50287      9.33028      7.96144         0.002232     -0.013839      0.003356
      2.50945      6.58089     11.90300         0.003068      0.000037      0.000006
      4.39081      5.35258      2.95633        -0.000015      0.003614      0.002205
     11.27292      1.37807     12.91591        -0.000330     -0.000108      0.003365
     -4.39120     10.57010      1.97984         0.004227     -0.004491      0.000044
      9.41287      2.59275      6.97274         0.013110      0.034857     -0.010144
     -1.77067      3.12781      0.16352         0.000498      0.006010     -0.001479
     -1.74999     11.09806     10.07346         0.005150     -0.004480     -0.002526
     -1.83937      4.87324     10.07443         0.003969      0.003293      0.003404
      3.59394      7.90654     10.07373         0.000172     -0.000083      0.000842
      5.10598      0.92688      5.12469         0.004805      0.002735     -0.003233
      5.06806      8.84288      0.16322        -0.001658     -0.003286     -0.008665
     -3.29794     11.90575      0.16331         0.007419     -0.002044     -0.004398
     10.42798      3.96330      5.12405         0.001520     -0.000944      0.001433
      5.13663      7.05769      5.12213        -0.001412      0.003206     -0.008101
     -3.59365      7.98571      9.77368         0.001985      0.000699     -0.004113
      1.77749      4.82904      9.77409         0.000853     -0.002772     -0.001234
      3.34115      4.03679      4.81280         0.005911     -0.004947     -0.008551
     10.19469      0.04638     14.74720         0.000944     -0.002317     -0.004762
      8.64965      8.80386     14.74575         0.002811     -0.000011     -0.003133
      8.61988      0.87301      4.81336        -0.000603      0.001533      0.023619
      1.82241     11.06181      9.77596         0.001490     -0.002759     -0.009409
      1.83741      3.08999     14.74799         0.002016      0.000449      0.000652
      8.72436      7.02846      4.81304         0.005203     -0.005168      0.006623
 -----------------------------------------------------------------------------------
    total drift:                               -0.272958     -0.174395     -0.129936


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97499835 eV

  energy  without entropy=    -1002.97499835  energy(sigma->0) =    -1002.97499835
 
 d Force =-0.3560909E-05[-0.140E-04, 0.683E-05]  d Energy =-0.6187329E-05 0.263E-05
 d Force = 0.3933999E-01[ 0.393E-01, 0.393E-01]  d Ewald  = 0.3818146E-01 0.116E-02


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


    POTLOK:  cpu time      2.1401: real time      2.1464


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


 stress matrix after NEB project (eV)
     -0.45488      0.02489      0.03454
      0.02509     -0.48174     -0.00219
      0.03451     -0.00218     -0.43216
  FORCES: max atom, RMS     0.199842    0.022252
  FORCE total and by dimension    0.232315    0.190962
  Stress total and by dimension    0.793343    0.481736


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


    WAVPRE:  cpu time      0.0168: real time      0.0171
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      42200.23 KBytes
  max/ min on nodes  :       1548.86        907.59

    ORTHCH:  cpu time      0.1505: real time      0.1509
    POTLOK:  cpu time      2.1731: real time      2.1794
    EDDIAG:  cpu time      0.4643: real time      0.4661
    CHARGE:  cpu time      0.1417: real time      0.1421
     LOOP+:  cpu time     24.8215: real time     24.9000


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




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


    POTLOK:  cpu time      0.4439: real time      0.4451
    SETDIJ:  cpu time      1.6814: real time      1.6864
    TRIAL :  cpu time      1.7920: real time      1.7983
    CORREC:  cpu time      2.9703: real time      2.9794
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.0370: real time      7.0592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9313371E-05  (-0.2150845E-05)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2340512 magnetization      -0.0490233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.14040145
  Ewald energy   TEWEN  =     -1590.71986582
  -Hartree energ DENC   =    -60600.86628396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.84700186
  PAW double counting   =     78879.45351934   -84543.33031291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.91650644
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97500418 eV

  energy without entropy =    -1002.97500418  energy(sigma->0) =    -1002.97500418


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




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


    POTLOK:  cpu time      0.4427: real time      0.4439
    SETDIJ:  cpu time      1.6824: real time      1.6873
    TRIAL :  cpu time      1.7775: real time      1.7836
    CORREC:  cpu time      2.9667: real time      2.9759
    EDDIAG:  cpu time      0.4567: real time      0.4580
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4706: real time      7.4936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2612229E-05  (-0.1086071E-05)
 number of electron     738.9999673 magnetization       1.0000000
 augmentation part      143.2340150 magnetization      -0.0490278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.14040145
  Ewald energy   TEWEN  =     -1590.71986582
  -Hartree energ DENC   =    -60600.86394532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.84710936
  PAW double counting   =     78879.42876341   -84543.29971493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.92479724
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97500679 eV

  energy without entropy =    -1002.97500679  energy(sigma->0) =    -1002.97500679


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


  average scaling for gradient   0.8274


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5059       2-105.7675       3-105.7683       4-105.7694       5-105.7180
       6-105.7177       7-105.7174       8-105.8197       9-105.8147      10-105.7586
      11-105.7593      12-105.7945      13-105.9060      14-105.8117      15-105.7605
      16-105.7951      17-105.7951      18-105.9122      19-105.9127      20 -84.8746
      21 -84.9513      22 -84.9513      23 -85.0948      24 -84.8762      25 -85.1015
      26 -84.9709      27 -84.8816      28 -84.9498      29 -85.0995      30 -84.8755
      31 -84.9687      32 -84.9644      33 -84.8804      34 -84.9194      35 -84.8792
      36 -84.9184      37 -84.9168      38-125.1809      39-125.2565      40-125.2571
      41-125.2764      42-125.2730      43-125.5264      44-125.2224      45-125.1839
      46-125.2239      47-125.1639      48-125.5352      49-125.1632      50-125.2573
      51-125.2684      52-125.5337      53-125.2219      54-125.1835      55-125.1619
      56-125.0872      57-125.1841      58-125.1854      59-125.2778      60-125.2743
      61-125.2662      62-125.1847      63-125.0879      64-125.0891      65-125.2078
      66-125.1659      67-125.0795      68-125.1686      69-125.0803      70-125.1999
      71-125.2021      72-125.1676      73-125.0791      74-125.1276      75-125.2059
      76-125.2051      77-125.2285      78-125.2243      79-125.3452      80-125.1741
      81-125.1291      82-125.1706      83-125.1269      84-125.3511      85-125.1313
      86-125.2327      87-125.2006      88-125.1347      89-125.1743      90-125.1262
      91-125.3426      92-125.1675      93-125.2430      94-125.2404      95-125.2392
      96-125.3289      97-125.1710      98-125.1693      99-125.3300     100-125.3328
     101-125.2468     102-125.2423     103-125.2411     104-125.1882     105-125.1883
     106-125.2378     107-125.2393     108-125.1853     109-125.2347
 
 
 
 E-fermi :   1.0732     XC(G=0):  -6.2611     alpha+bet : -5.9011

 Fermi energy:         1.0731951801

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7513      1.00000
      2    -106.7380      1.00000
      3    -106.7374      1.00000
      4    -106.7312      1.00000
      5    -106.6442      1.00000
      6    -106.6395      1.00000
      7    -106.6365      1.00000
      8    -106.6196      1.00000
      9    -106.6188      1.00000
     10    -106.6186      1.00000
     11    -106.5936      1.00000
     12    -106.5927      1.00000
     13    -106.5918      1.00000
     14    -106.5848      1.00000
     15    -106.5834      1.00000
     16    -106.5829      1.00000
     17    -106.5405      1.00000
     18    -106.5403      1.00000
     19    -106.5402      1.00000
     20     -69.6924      1.00000
     21     -69.6909      1.00000
     22     -69.6442      1.00000
     23     -66.4809      1.00000
     24     -66.4806      1.00000
     25     -66.4744      1.00000
     26     -66.4678      1.00000
     27     -66.4675      1.00000
     28     -66.4611      1.00000
     29     -66.4530      1.00000
     30     -66.4523      1.00000
     31     -66.4460      1.00000
     32     -66.3851      1.00000
     33     -66.3804      1.00000
     34     -66.3776      1.00000
     35     -66.3732      1.00000
     36     -66.3685      1.00000
     37     -66.3655      1.00000
     38     -66.3613      1.00000
     39     -66.3609      1.00000
     40     -66.3603      1.00000
     41     -66.3600      1.00000
     42     -66.3563      1.00000
     43     -66.3530      1.00000
     44     -66.3496      1.00000
     45     -66.3494      1.00000
     46     -66.3491      1.00000
     47     -66.3356      1.00000
     48     -66.3351      1.00000
     49     -66.3347      1.00000
     50     -66.3346      1.00000
     51     -66.3340      1.00000
     52     -66.3329      1.00000
     53     -66.3276      1.00000
     54     -66.3262      1.00000
     55     -66.3257      1.00000
     56     -66.3237      1.00000
     57     -66.3228      1.00000
     58     -66.3218      1.00000
     59     -66.3149      1.00000
     60     -66.3137      1.00000
     61     -66.3127      1.00000
     62     -66.3099      1.00000
     63     -66.3085      1.00000
     64     -66.3081      1.00000
     65     -66.2998      1.00000
     66     -66.2986      1.00000
     67     -66.2982      1.00000
     68     -66.2818      1.00000
     69     -66.2815      1.00000
     70     -66.2813      1.00000
     71     -66.2703      1.00000
     72     -66.2703      1.00000
     73     -66.2698      1.00000
     74     -66.2590      1.00000
     75     -66.2587      1.00000
     76     -66.2585      1.00000
     77     -24.4325      1.00000
     78     -24.3494      1.00000
     79     -24.3470      1.00000
     80     -24.3198      1.00000
     81     -24.2606      1.00000
     82     -24.2523      1.00000
     83     -24.2500      1.00000
     84     -24.1954      1.00000
     85     -24.1930      1.00000
     86     -24.1721      1.00000
     87     -24.1599      1.00000
     88     -24.1593      1.00000
     89     -24.1378      1.00000
     90     -24.1288      1.00000
     91     -24.1266      1.00000
     92     -24.0850      1.00000
     93     -24.0843      1.00000
     94     -24.0745      1.00000
     95     -22.1524      1.00000
     96     -22.1502      1.00000
     97     -22.1274      1.00000
     98     -22.0946      1.00000
     99     -22.0934      1.00000
    100     -22.0520      1.00000
    101     -22.0320      1.00000
    102     -22.0314      1.00000
    103     -22.0156      1.00000
    104     -22.0107      1.00000
    105     -22.0102      1.00000
    106     -21.9465      1.00000
    107     -21.9455      1.00000
    108     -21.9005      1.00000
    109     -21.9004      1.00000
    110     -21.8779      1.00000
    111     -21.8603      1.00000
    112     -21.8231      1.00000
    113     -21.8008      1.00000
    114     -21.7988      1.00000
    115     -21.7650      1.00000
    116     -21.7417      1.00000
    117     -21.7398      1.00000
    118     -21.7315      1.00000
    119     -21.7309      1.00000
    120     -21.7301      1.00000
    121     -21.7205      1.00000
    122     -21.7026      1.00000
    123     -21.6959      1.00000
    124     -21.6901      1.00000
    125     -21.6896      1.00000
    126     -21.6863      1.00000
    127     -21.6843      1.00000
    128     -21.6820      1.00000
    129     -21.6781      1.00000
    130     -21.6779      1.00000
    131     -21.6727      1.00000
    132     -21.6713      1.00000
    133     -21.6641      1.00000
    134     -21.6628      1.00000
    135     -21.6621      1.00000
    136     -21.6490      1.00000
    137     -21.6437      1.00000
    138     -21.6342      1.00000
    139     -21.6278      1.00000
    140     -21.6268      1.00000
    141     -21.6147      1.00000
    142     -21.6128      1.00000
    143     -21.6078      1.00000
    144     -21.6011      1.00000
    145     -21.6005      1.00000
    146     -21.5930      1.00000
    147     -21.5921      1.00000
    148     -21.5914      1.00000
    149     -12.5812      1.00000
    150     -12.1318      1.00000
    151     -12.0697      1.00000
    152     -11.8989      1.00000
    153     -11.8967      1.00000
    154     -11.8527      1.00000
    155     -11.8513      1.00000
    156     -11.5993      1.00000
    157     -11.5978      1.00000
    158     -11.3956      1.00000
    159     -11.3430      1.00000
    160     -11.3415      1.00000
    161     -11.3349      1.00000
    162     -11.3003      1.00000
    163     -11.3001      1.00000
    164     -11.2658      1.00000
    165     -11.2554      1.00000
    166     -11.2547      1.00000
    167     -10.1895      1.00000
    168     -10.0240      1.00000
    169     -10.0227      1.00000
    170      -9.9608      1.00000
    171      -9.9573      1.00000
    172      -9.9570      1.00000
    173      -9.9010      1.00000
    174      -9.7349      1.00000
    175      -9.7339      1.00000
    176      -9.5582      1.00000
    177      -9.5558      1.00000
    178      -9.1331      1.00000
    179      -9.1310      1.00000
    180      -9.1187      1.00000
    181      -9.1178      1.00000
    182      -9.0435      1.00000
    183      -8.9857      1.00000
    184      -8.9719      1.00000
    185      -8.9686      1.00000
    186      -8.9065      1.00000
    187      -8.8915      1.00000
    188      -8.8910      1.00000
    189      -8.8146      1.00000
    190      -8.8137      1.00000
    191      -8.7729      1.00000
    192      -8.7725      1.00000
    193      -8.7626      1.00000
    194      -8.7350      1.00000
    195      -8.7334      1.00000
    196      -8.7120      1.00000
    197      -8.7093      1.00000
    198      -8.7088      1.00000
    199      -8.5894      1.00000
    200      -8.5461      1.00000
    201      -8.5433      1.00000
    202      -8.5424      1.00000
    203      -8.5287      1.00000
    204      -8.5198      1.00000
    205      -8.4981      1.00000
    206      -8.4974      1.00000
    207      -8.4513      1.00000
    208      -8.4379      1.00000
    209      -8.4299      1.00000
    210      -8.4278      1.00000
    211      -8.4045      1.00000
    212      -8.4033      1.00000
    213      -8.3579      1.00000
    214      -8.2116      1.00000
    215      -8.2086      1.00000
    216      -8.1421      1.00000
    217      -8.1416      1.00000
    218      -8.1201      1.00000
    219      -8.0444      1.00000
    220      -7.9496      1.00000
    221      -6.6257      1.00000
    222      -6.4732      1.00000
    223      -6.4694      1.00000
    224      -6.4242      1.00000
    225      -6.3933      1.00000
    226      -6.3522      1.00000
    227      -6.3504      1.00000
    228      -6.3380      1.00000
    229      -6.3376      1.00000
    230      -6.3091      1.00000
    231      -6.2977      1.00000
    232      -6.2783      1.00000
    233      -6.2773      1.00000
    234      -6.2192      1.00000
    235      -6.2057      1.00000
    236      -6.2032      1.00000
    237      -6.1827      1.00000
    238      -6.1823      1.00000
    239      -6.1532      1.00000
    240      -6.1198      1.00000
    241      -6.1193      1.00000
    242      -6.0588      1.00000
    243      -6.0582      1.00000
    244      -6.0200      1.00000
    245      -5.9635      1.00000
    246      -5.9632      1.00000
    247      -5.9492      1.00000
    248      -5.7985      1.00000
    249      -5.6041      1.00000
    250      -5.5858      1.00000
    251      -5.5340      1.00000
    252      -5.5162      1.00000
    253      -5.4756      1.00000
    254      -5.4740      1.00000
    255      -5.4321      1.00000
    256      -5.4089      1.00000
    257      -5.3991      1.00000
    258      -5.3957      1.00000
    259      -5.3898      1.00000
    260      -5.3491      1.00000
    261      -5.3486      1.00000
    262      -5.3230      1.00000
    263      -5.3202      1.00000
    264      -5.2297      1.00000
    265      -5.2280      1.00000
    266      -5.2196      1.00000
    267      -5.1988      1.00000
    268      -5.1436      1.00000
    269      -5.1419      1.00000
    270      -5.1337      1.00000
    271      -5.1332      1.00000
    272      -5.1298      1.00000
    273      -5.1074      1.00000
    274      -5.1052      1.00000
    275      -5.0710      1.00000
    276      -5.0666      1.00000
    277      -5.0664      1.00000
    278      -5.0444      1.00000
    279      -5.0429      1.00000
    280      -5.0400      1.00000
    281      -5.0395      1.00000
    282      -5.0290      1.00000
    283      -5.0278      1.00000
    284      -5.0277      1.00000
    285      -5.0206      1.00000
    286      -5.0142      1.00000
    287      -5.0138      1.00000
    288      -4.9951      1.00000
    289      -4.9927      1.00000
    290      -4.9921      1.00000
    291      -4.9634      1.00000
    292      -4.9595      1.00000
    293      -4.9587      1.00000
    294      -4.9397      1.00000
    295      -4.9391      1.00000
    296      -4.9269      1.00000
    297      -4.9251      1.00000
    298      -4.9246      1.00000
    299      -4.9018      1.00000
    300      -4.8782      1.00000
    301      -4.8779      1.00000
    302      -4.8642      1.00000
    303      -4.8217      1.00000
    304      -4.8206      1.00000
    305      -4.8008      1.00000
    306      -4.7660      1.00000
    307      -4.7657      1.00000
    308      -4.7477      1.00000
    309      -4.7471      1.00000
    310      -4.6694      1.00000
    311      -4.1021      1.00000
    312      -4.0977      1.00000
    313      -4.0262      1.00000
    314      -3.9910      1.00000
    315      -3.9896      1.00000
    316      -3.9498      1.00000
    317      -3.9495      1.00000
    318      -3.9434      1.00000
    319      -3.9211      1.00000
    320      -3.9196      1.00000
    321      -3.9080      1.00000
    322      -3.8978      1.00000
    323      -3.8911      1.00000
    324      -3.8903      1.00000
    325      -3.8710      1.00000
    326      -3.8505      1.00000
    327      -3.8502      1.00000
    328      -3.8283      1.00000
    329      -3.8271      1.00000
    330      -3.8201      1.00000
    331      -3.8082      1.00000
    332      -3.7844      1.00000
    333      -3.7569      1.00000
    334      -3.7565      1.00000
    335      -3.7207      1.00000
    336      -3.7201      1.00000
    337      -3.7093      1.00000
    338      -3.6082      1.00000
    339      -3.5178      1.00000
    340      -3.5159      1.00000
    341      -3.4239      1.00000
    342      -3.4228      1.00000
    343      -3.3927      1.00000
    344      -3.3920      1.00000
    345      -3.3520      1.00000
    346      -3.3506      1.00000
    347      -3.2897      1.00000
    348      -3.2894      1.00000
    349      -3.2549      1.00000
    350      -3.2547      1.00000
    351      -3.2534      1.00000
    352      -3.2487      1.00000
    353      -3.2227      1.00000
    354      -3.2216      1.00000
    355      -3.1973      1.00000
    356      -3.1971      1.00000
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    370       0.4707      1.00000
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    500       9.7927      0.00000
 Fermi energy:         1.0731951801

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8479      1.00000
      2    -106.7380      1.00000
      3    -106.7374      1.00000
      4    -106.7312      1.00000
      5    -106.6442      1.00000
      6    -106.6395      1.00000
      7    -106.6365      1.00000
      8    -106.6196      1.00000
      9    -106.6188      1.00000
     10    -106.6186      1.00000
     11    -106.5936      1.00000
     12    -106.5927      1.00000
     13    -106.5918      1.00000
     14    -106.5848      1.00000
     15    -106.5834      1.00000
     16    -106.5829      1.00000
     17    -106.5405      1.00000
     18    -106.5403      1.00000
     19    -106.5402      1.00000
     20     -69.7700      1.00000
     21     -69.7694      1.00000
     22     -69.7160      1.00000
     23     -66.4809      1.00000
     24     -66.4806      1.00000
     25     -66.4745      1.00000
     26     -66.4679      1.00000
     27     -66.4675      1.00000
     28     -66.4612      1.00000
     29     -66.4529      1.00000
     30     -66.4522      1.00000
     31     -66.4458      1.00000
     32     -66.3850      1.00000
     33     -66.3804      1.00000
     34     -66.3776      1.00000
     35     -66.3732      1.00000
     36     -66.3685      1.00000
     37     -66.3655      1.00000
     38     -66.3613      1.00000
     39     -66.3609      1.00000
     40     -66.3603      1.00000
     41     -66.3600      1.00000
     42     -66.3563      1.00000
     43     -66.3530      1.00000
     44     -66.3496      1.00000
     45     -66.3494      1.00000
     46     -66.3491      1.00000
     47     -66.3356      1.00000
     48     -66.3351      1.00000
     49     -66.3347      1.00000
     50     -66.3346      1.00000
     51     -66.3340      1.00000
     52     -66.3329      1.00000
     53     -66.3277      1.00000
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     55     -66.3257      1.00000
     56     -66.3237      1.00000
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     60     -66.3137      1.00000
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     62     -66.3099      1.00000
     63     -66.3085      1.00000
     64     -66.3081      1.00000
     65     -66.2998      1.00000
     66     -66.2986      1.00000
     67     -66.2981      1.00000
     68     -66.2818      1.00000
     69     -66.2815      1.00000
     70     -66.2813      1.00000
     71     -66.2703      1.00000
     72     -66.2703      1.00000
     73     -66.2698      1.00000
     74     -66.2590      1.00000
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     77     -24.4223      1.00000
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     80     -24.3165      1.00000
     81     -24.2598      1.00000
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     83     -24.2493      1.00000
     84     -24.1946      1.00000
     85     -24.1922      1.00000
     86     -24.1693      1.00000
     87     -24.1593      1.00000
     88     -24.1588      1.00000
     89     -24.1360      1.00000
     90     -24.1252      1.00000
     91     -24.1231      1.00000
     92     -24.0839      1.00000
     93     -24.0832      1.00000
     94     -24.0730      1.00000
     95     -22.1301      1.00000
     96     -22.1280      1.00000
     97     -22.1155      1.00000
     98     -22.0925      1.00000
     99     -22.0914      1.00000
    100     -22.0497      1.00000
    101     -22.0310      1.00000
    102     -22.0305      1.00000
    103     -22.0136      1.00000
    104     -22.0047      1.00000
    105     -22.0043      1.00000
    106     -21.9393      1.00000
    107     -21.9384      1.00000
    108     -21.8977      1.00000
    109     -21.8976      1.00000
    110     -21.8576      1.00000
    111     -21.8450      1.00000
    112     -21.8205      1.00000
    113     -21.7877      1.00000
    114     -21.7853      1.00000
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    117     -21.7320      1.00000
    118     -21.7265      1.00000
    119     -21.7263      1.00000
    120     -21.7248      1.00000
    121     -21.7186      1.00000
    122     -21.7024      1.00000
    123     -21.6956      1.00000
    124     -21.6898      1.00000
    125     -21.6895      1.00000
    126     -21.6858      1.00000
    127     -21.6839      1.00000
    128     -21.6818      1.00000
    129     -21.6779      1.00000
    130     -21.6777      1.00000
    131     -21.6685      1.00000
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    135     -21.6593      1.00000
    136     -21.6440      1.00000
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    140     -21.6263      1.00000
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    143     -21.6064      1.00000
    144     -21.5996      1.00000
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    148     -21.5875      1.00000
    149     -12.5786      1.00000
    150     -12.1283      1.00000
    151     -12.0684      1.00000
    152     -11.8946      1.00000
    153     -11.8924      1.00000
    154     -11.8513      1.00000
    155     -11.8499      1.00000
    156     -11.5969      1.00000
    157     -11.5954      1.00000
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    159     -11.3401      1.00000
    160     -11.3387      1.00000
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    162     -11.2975      1.00000
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    167     -10.1870      1.00000
    168     -10.0186      1.00000
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    170      -9.9589      1.00000
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    174      -9.7333      1.00000
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    176      -9.5543      1.00000
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    178      -9.1275      1.00000
    179      -9.1255      1.00000
    180      -9.1170      1.00000
    181      -9.1162      1.00000
    182      -9.0404      1.00000
    183      -8.9835      1.00000
    184      -8.9644      1.00000
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    187      -8.8904      1.00000
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    199      -8.5811      1.00000
    200      -8.5427      1.00000
    201      -8.5401      1.00000
    202      -8.5384      1.00000
    203      -8.5252      1.00000
    204      -8.5179      1.00000
    205      -8.4969      1.00000
    206      -8.4963      1.00000
    207      -8.4486      1.00000
    208      -8.4372      1.00000
    209      -8.4272      1.00000
    210      -8.4252      1.00000
    211      -8.4033      1.00000
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    218      -8.1121      1.00000
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    450       7.9707      0.00000
    451       7.9973      0.00000
    452       8.0033      0.00000
    453       8.0214      0.00000
    454       8.1102      0.00000
    455       8.1473      0.00000
    456       8.1852      0.00000
    457       8.1902      0.00000
    458       8.2281      0.00000
    459       8.2611      0.00000
    460       8.2842      0.00000
    461       8.3429      0.00000
    462       8.3660      0.00000
    463       8.3776      0.00000
    464       8.4046      0.00000
    465       8.4265      0.00000
    466       8.4600      0.00000
    467       8.4801      0.00000
    468       8.4869      0.00000
    469       8.5383      0.00000
    470       8.5684      0.00000
    471       8.6019      0.00000
    472       8.6837      0.00000
    473       8.7484      0.00000
    474       8.7688      0.00000
    475       8.8039      0.00000
    476       8.8163      0.00000
    477       8.8431      0.00000
    478       8.8571      0.00000
    479       8.8883      0.00000
    480       8.9248      0.00000
    481       8.9654      0.00000
    482       8.9918      0.00000
    483       9.0179      0.00000
    484       9.0418      0.00000
    485       9.0659      0.00000
    486       9.0829      0.00000
    487       9.1200      0.00000
    488       9.1676      0.00000
    489       9.2068      0.00000
    490       9.2474      0.00000
    491       9.2781      0.00000
    492       9.3222      0.00000
    493       9.3633      0.00000
    494       9.3992      0.00000
    495       9.4617      0.00000
    496       9.4944      0.00000
    497       9.5452      0.00000
    498       9.5949      0.00000
    499       9.6627      0.00000
    500       9.7189      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.041  16.000 -16.289   0.000  -0.059  -0.000   0.000  -0.054
 16.000   3.729  -6.570  -0.000   0.014   0.000   0.000   0.014
-16.289  -6.570  15.445  -0.000  -0.018  -0.000   0.000  -0.002
  0.000  -0.000  -0.000 -73.100   0.001  -0.001 -63.737   0.001
 -0.059   0.014  -0.018   0.001 -73.075  -0.000   0.001 -63.715
 -0.000   0.000  -0.000  -0.001  -0.000 -73.098  -0.001  -0.000
  0.000   0.000   0.000 -63.737   0.001  -0.001 -55.629   0.001
 -0.054   0.014  -0.002   0.001 -63.715  -0.000   0.001 -55.609
 -0.000   0.000  -0.000  -0.001  -0.000 -63.736  -0.001  -0.000
 -0.000  -0.000   0.001   8.720   0.000  -0.000   5.130   0.000
 -0.068  -0.010   0.071   0.000   8.722  -0.000   0.000   5.133
 -0.001  -0.000   0.000  -0.000  -0.000   8.721  -0.000  -0.000
 -0.001   0.000  -0.000  -0.001  -0.000   0.005  -0.002  -0.000
  0.001  -0.000   0.001  -0.058  -0.000  -0.000  -0.048  -0.000
  0.015   0.000  -0.006  -0.000  -0.071   0.000  -0.000  -0.063
 -0.000   0.000  -0.000  -0.000  -0.000  -0.058  -0.000  -0.000
  0.001  -0.000   0.001   0.005   0.000   0.001   0.007   0.000
  0.001  -0.000   0.001  -0.002  -0.000   0.008  -0.002  -0.000
 -0.001   0.000  -0.001   0.056   0.000  -0.000   0.051   0.000
 -0.013   0.000   0.010   0.000   0.048  -0.000   0.000   0.049
  0.000  -0.000   0.000  -0.000   0.000   0.056  -0.000   0.000
 -0.001   0.000  -0.001   0.008   0.000   0.003   0.005   0.000
 -0.000   0.000  -0.000   0.006   0.000  -0.020   0.006   0.000
  0.000  -0.000   0.000  -0.054  -0.000   0.000  -0.050  -0.000
  0.008   0.002   0.004   0.000  -0.028   0.000   0.000  -0.023
 -0.000   0.000   0.000   0.000  -0.000  -0.054   0.000  -0.000
  0.000  -0.000   0.000  -0.020  -0.000  -0.007  -0.021  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001  -0.000  -0.000   0.002
  0.000  -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.001  -0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005   0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000   0.000  -0.013  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.991  16.007 -16.328   0.000  -0.052  -0.000   0.000  -0.044
 16.007   3.756  -6.479  -0.000   0.012   0.000  -0.000   0.009
-16.328  -6.479  15.928   0.000   0.012  -0.000   0.000   0.006
  0.000  -0.000   0.000 -73.165   0.000  -0.000 -63.798   0.000
 -0.052   0.012   0.012   0.000 -73.131  -0.000   0.000 -63.770
 -0.000   0.000  -0.000  -0.000  -0.000 -73.165  -0.000  -0.000
  0.000  -0.000   0.000 -63.798   0.000  -0.000 -55.678   0.000
 -0.044   0.009   0.006   0.000 -63.770  -0.000   0.000 -55.655
 -0.000   0.000  -0.000  -0.000  -0.000 -63.798  -0.000  -0.000
  0.000  -0.000  -0.001   8.608  -0.001   0.001   5.046  -0.001
 -0.037  -0.004  -0.022  -0.001   8.630   0.000  -0.001   5.067
 -0.001  -0.000   0.001   0.001   0.000   8.607   0.001   0.000
 -0.000  -0.000   0.000  -0.005  -0.000   0.014  -0.004  -0.000
  0.000   0.000  -0.001  -0.050  -0.000  -0.000  -0.044  -0.000
  0.021  -0.006   0.005  -0.000  -0.079   0.000  -0.000  -0.072
 -0.000  -0.000   0.000  -0.000  -0.000  -0.049  -0.000  -0.000
 -0.000   0.001  -0.001   0.013   0.000   0.004   0.013   0.000
 -0.001   0.000   0.001   0.001   0.000  -0.001   0.002   0.000
  0.000  -0.000  -0.001   0.042  -0.000   0.000   0.036  -0.000
 -0.024   0.004   0.014   0.000   0.053  -0.000   0.000   0.047
  0.000   0.000   0.000   0.000   0.000   0.042   0.000   0.000
  0.001  -0.000  -0.001  -0.001  -0.000  -0.000  -0.003  -0.000
  0.001   0.000  -0.000   0.001  -0.000  -0.008   0.002   0.000
 -0.001  -0.001   0.000  -0.011   0.000  -0.000  -0.010   0.000
  0.024   0.003  -0.002  -0.000  -0.004   0.000  -0.000   0.003
 -0.000   0.000   0.000  -0.000  -0.000  -0.011   0.000  -0.000
 -0.002  -0.001   0.000  -0.009  -0.000  -0.002  -0.012  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.000   0.003   0.000  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.000  -0.013  -0.000   0.001  -0.010
 -0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.003  -0.002  -0.000   0.001  -0.001  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000
  0.007   1.037  -0.001   0.002   0.280  -0.000  -0.003  -0.300   0.000   0.000   0.009  -0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   2.185   0.004  -0.001  -0.220  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.210   0.001   0.000   0.007  -0.000  -0.000   0.000  -0.084   0.000
 -0.000  -0.000   0.000  -0.001  -0.001   2.191   0.001   0.001  -0.226  -0.000  -0.000   0.007   0.126  -0.001  -0.000   0.097
 -0.000  -0.003   0.000  -0.220  -0.004   0.001   0.264   0.005  -0.001  -0.007  -0.000   0.000   0.042  -0.102   0.001   0.000
  0.002  -0.300   0.001  -0.004  -0.210   0.001   0.005   0.251  -0.001  -0.000  -0.007   0.000   0.000  -0.000   0.092  -0.000
  0.000   0.000  -0.000   0.001   0.001  -0.226  -0.001  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
  0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.001   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.004   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000  -0.000   0.002
  0.000   0.002  -0.000  -0.039  -0.000   0.126   0.042   0.000  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.102  -0.000   0.001   0.002  -0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.092   0.000  -0.000  -0.004  -0.000   0.000   0.000   1.999   0.000
  0.000   0.001   0.000  -0.000   0.000   0.097   0.000  -0.000  -0.105  -0.000   0.000   0.002  -0.000   0.000   0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.043   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005  -0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.006  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.005
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.004  -0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005   0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006   0.000
 -0.000   0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.002   0.000  -0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.353  -0.001  -0.006  -0.385   0.001   0.000   0.011  -0.000  -0.002   0.002  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.011   0.074  -0.001   0.000
 -0.000   0.353  -0.000   0.002   0.133  -0.000  -0.002  -0.147   0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.024   0.000   0.000  -0.030  -0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.012  -0.080   0.001  -0.000
  0.000  -0.385   0.001  -0.002  -0.147   0.000   0.003   0.163  -0.001  -0.000  -0.004   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.030  -0.000  -0.001   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.080
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.004   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.012   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000   0.000  -0.000   0.074  -0.000   0.000  -0.080  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.001   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000   0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2509: real time      0.2520
    STRESS:  cpu time      2.9271: real time      2.9342
    FORCOR:  cpu time      0.4145: real time      0.4155
    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   731.14040   731.14040   731.14040
  Ewald     678.67608   687.86265 -2957.56331     0.20957   -13.21206    -3.67962
  Hartree 21287.75766 21298.61264 18014.51686    -0.73105   -12.08052    -3.76026
  E(xc)   -4262.98019 -4262.97146 -4262.60008     0.01137     0.00481    -0.00130
  Local  -38097.03956-38117.52040-31194.88446     0.51125    25.35402     7.49769
  n-local  1639.90804  1639.92805  1639.40469     0.01361    -0.02387     0.02433
  augment  4108.45678  4108.49272  4109.88790     0.03712    -0.02080    -0.03235
  Kinetic 13913.84117 13914.19269 13919.85473    -0.03254    -0.01764    -0.02648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.23960    -0.26270    -0.24326     0.01931     0.00395     0.02201
  in kB      -0.15682    -0.17194    -0.15921     0.01264     0.00258     0.01441
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.97
      direct lattice vectors                 reciprocal lattice vectors
    13.782502671 -0.000154807  0.000091059     0.072556234  0.041891727  0.000001644
    -6.891712761 11.936407483 -0.000772347     0.000000941  0.083777844  0.000006025
     0.000280763 -0.001070091 14.880116150    -0.000000444  0.000004092  0.067203777

  length of vectors
    13.782502672 13.783088514 14.880116192     0.083781405  0.083777845  0.067203777


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.382E+01 0.261E+01 -.180E+03   0.374E+01 -.267E+01 0.168E+03   0.776E-02 0.781E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.411E+00 0.649E+00 -.801E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.835E+00 0.129E-01 -.834E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.393E+00 -.749E+00 -.800E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.787E+02 0.122E+03   0.499E+00 0.136E+00 0.338E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.409E+00 0.341E+00 0.387E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.139E+00 -.559E+00 0.360E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.374E+00 -.790E+00 -.766E+00
   -.169E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.445E+00 0.644E+00 -.768E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.545E+00 0.692E+00 0.530E+00
   0.413E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.341E+00 -.871E+00 0.528E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.757E+00 0.711E-01 0.404E+00
   -.348E+03 0.331E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.633E-01 0.583E+00 0.576E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.825E+00 -.497E-01 -.691E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.936E+00 0.271E-01 0.509E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.494E+00 0.589E+00 0.468E+00
   0.193E+03 0.129E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.278E+00 -.718E+00 0.416E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.539E+00 -.316E+00 0.662E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.560E+00 -.251E+00 0.606E+00
   -.275E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.150E+00 0.201E+00 0.217E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.183E+00 0.187E+00 0.291E+00
   0.101E+03 0.421E+02 -.925E+02   -.101E+03 -.422E+02 0.922E+02   -.261E+00 0.546E-01 0.300E+00
   0.168E+03 0.142E+03 -.106E+03   -.168E+03 -.143E+03 0.105E+03   0.438E+00 0.471E+00 0.398E+00
   0.111E+03 0.325E+02 -.662E+02   -.111E+03 -.326E+02 0.660E+02   -.248E+00 0.238E-01 0.224E+00
   0.395E+02 -.217E+03 -.106E+03   -.397E+02 0.217E+03 0.106E+03   0.189E+00 -.643E+00 0.432E+00
   0.777E+02 -.862E+02 0.666E+02   -.776E+02 0.860E+02 -.662E+02   -.108E+00 0.270E+00 -.371E+00
   0.144E+03 -.746E+02 0.127E+03   -.144E+03 0.743E+02 -.127E+03   -.132E+00 0.326E+00 0.126E+00
   -.867E+02 0.662E+02 -.924E+02   0.867E+02 -.659E+02 0.921E+02   0.695E-01 -.227E+00 0.304E+00
   -.207E+03 0.737E+02 -.106E+03   0.207E+03 -.738E+02 0.106E+03   -.641E+00 0.182E+00 0.425E+00
   -.837E+02 0.800E+02 -.663E+02   0.836E+02 -.798E+02 0.661E+02   0.103E+00 -.207E+00 0.226E+00
   0.365E+02 0.111E+03 0.664E+02   -.363E+02 -.111E+03 -.661E+02   -.197E+00 -.235E+00 -.379E+00
   -.114E+03 -.238E+02 0.657E+02   0.114E+03 0.239E+02 -.654E+02   0.298E+00 -.588E-01 -.355E+00
   -.735E+01 0.162E+03 0.127E+03   0.754E+01 -.162E+03 -.127E+03   -.194E+00 -.265E+00 0.103E+00
   0.149E+02 0.110E+03 0.819E+02   -.148E+02 -.110E+03 -.815E+02   -.163E+00 -.241E+00 -.428E+00
   -.137E+03 -.874E+02 0.127E+03   0.136E+03 0.875E+02 -.127E+03   0.314E+00 -.184E-01 0.100E+00
   0.878E+02 -.678E+02 0.818E+02   -.876E+02 0.675E+02 -.814E+02   -.108E+00 0.251E+00 -.414E+00
   -.103E+03 -.425E+02 0.819E+02   0.103E+03 0.425E+02 -.815E+02   0.274E+00 -.239E-01 -.437E+00
   -.160E+03 0.155E+02 -.199E+03   0.163E+03 -.412E+02 0.211E+03   -.327E+01 0.258E+02 -.124E+02
   -.148E+03 0.111E+02 -.219E+03   0.152E+03 -.373E+02 0.231E+03   -.389E+01 0.263E+02 -.114E+02
   0.643E+02 -.134E+03 -.220E+03   -.435E+02 0.151E+03 0.231E+03   -.209E+02 -.166E+02 -.114E+02
   -.104E+03 -.136E+03 0.201E+03   0.129E+03 0.126E+03 -.214E+03   -.244E+02 0.986E+01 0.124E+02
   0.170E+03 -.213E+02 0.201E+03   -.173E+03 0.471E+02 -.214E+03   0.348E+01 -.259E+02 0.125E+02
   0.724E+02 0.804E+02 -.327E+03   -.519E+02 -.664E+02 0.342E+03   -.205E+02 -.141E+02 -.153E+02
   -.847E+02 -.123E+03 0.212E+03   0.109E+03 0.113E+03 -.224E+03   -.247E+02 0.971E+01 0.118E+02
   0.662E+02 -.146E+03 -.198E+03   -.456E+02 0.162E+03 0.211E+03   -.207E+02 -.158E+02 -.123E+02
   0.149E+03 -.114E+02 0.212E+03   -.153E+03 0.376E+02 -.224E+03   0.397E+01 -.263E+02 0.118E+02
   0.835E+02 0.319E+02 0.307E+03   -.852E+02 -.662E+01 -.321E+03   0.172E+01 -.253E+02 0.140E+02
   0.347E+02 -.105E+03 -.328E+03   -.326E+02 0.805E+02 0.343E+03   -.211E+01 0.248E+02 -.152E+02
   -.145E+02 -.879E+02 0.308E+03   0.372E+02 0.767E+02 -.322E+03   -.228E+02 0.112E+02 0.141E+02
   0.839E+02 0.123E+03 -.219E+03   -.109E+03 -.113E+03 0.230E+03   0.248E+02 -.978E+01 -.114E+02
   -.665E+02 0.156E+03 0.201E+03   0.458E+02 -.172E+03 -.214E+03   0.207E+02 0.156E+02 0.126E+02
   -.106E+03 0.233E+02 -.329E+03   0.832E+02 -.128E+02 0.344E+03   0.227E+02 -.105E+02 -.153E+02
   -.646E+02 0.134E+03 0.211E+03   0.439E+02 -.150E+03 -.223E+03   0.208E+02 0.165E+02 0.117E+02
   0.934E+02 0.130E+03 -.199E+03   -.117E+03 -.120E+03 0.211E+03   0.240E+02 -.101E+02 -.123E+02
   -.696E+02 0.552E+02 0.306E+03   0.485E+02 -.692E+02 -.320E+03   0.211E+02 0.140E+02 0.139E+02
   -.250E+03 -.255E+03 0.333E+02   0.248E+03 0.282E+03 -.190E+02   0.228E+01 -.271E+02 -.144E+02
   -.208E+03 -.243E+03 0.910E+01   0.205E+03 0.269E+03 0.463E+01   0.327E+01 -.265E+02 -.138E+02
   0.314E+03 -.595E+02 0.862E+01   -.335E+03 0.435E+02 0.514E+01   0.213E+02 0.160E+02 -.138E+02
   -.176E+03 0.311E+03 0.142E+01   0.202E+03 -.322E+03 0.111E+02   -.259E+02 0.107E+02 -.126E+02
   -.182E+03 -.310E+03 0.146E+01   0.178E+03 0.338E+03 0.111E+02   0.359E+01 -.279E+02 -.126E+02
   0.361E+03 -.262E+01 0.199E+01   -.383E+03 -.144E+02 0.105E+02   0.226E+02 0.171E+02 -.125E+02
   -.105E+03 0.302E+03 0.873E+01   0.130E+03 -.312E+03 0.501E+01   -.245E+02 0.104E+02 -.138E+02
   0.345E+03 -.889E+02 0.342E+02   -.367E+03 0.734E+02 -.199E+02   0.223E+02 0.156E+02 -.144E+02
   -.952E+02 0.344E+03 0.334E+02   0.120E+03 -.355E+03 -.191E+02   -.246E+02 0.116E+02 -.144E+02
   0.802E+02 -.358E+03 -.312E+02   -.105E+03 0.369E+03 0.171E+02   0.244E+02 -.112E+02 0.142E+02
   -.315E+03 0.600E+02 -.232E+02   0.336E+03 -.442E+02 0.960E+01   -.213E+02 -.159E+02 0.136E+02
   0.156E+03 -.320E+03 0.283E+01   -.182E+03 0.332E+03 -.149E+02   0.262E+02 -.119E+02 0.121E+02
   0.105E+03 -.302E+03 -.234E+02   -.129E+03 0.313E+03 0.979E+01   0.244E+02 -.105E+02 0.136E+02
   -.355E+03 0.259E+02 0.341E+01   0.379E+03 -.929E+01 -.155E+02   -.234E+02 -.167E+02 0.122E+02
   -.355E+03 0.109E+03 -.318E+02   0.377E+03 -.930E+02 0.178E+02   -.223E+02 -.156E+02 0.141E+02
   0.270E+03 0.250E+03 -.321E+02   -.268E+03 -.277E+03 0.181E+02   -.261E+01 0.268E+02 0.141E+02
   0.209E+03 0.242E+03 -.230E+02   -.206E+03 -.269E+03 0.941E+01   -.313E+01 0.264E+02 0.137E+02
   0.200E+03 0.295E+03 0.367E+01   -.197E+03 -.323E+03 -.158E+02   -.272E+01 0.286E+02 0.122E+02
   0.609E+02 -.163E+03 -.270E+03   -.396E+02 0.169E+03 0.289E+03   -.213E+02 -.590E+01 -.183E+02
   0.606E+02 -.164E+03 -.301E+03   -.394E+02 0.170E+03 0.320E+03   -.212E+02 -.663E+01 -.192E+02
   0.111E+03 0.134E+03 -.301E+03   -.127E+03 -.119E+03 0.320E+03   0.163E+02 -.151E+02 -.191E+02
   -.592E+02 0.169E+03 0.273E+03   0.379E+02 -.175E+03 -.291E+03   0.213E+02 0.635E+01 0.184E+02
   -.113E+03 -.134E+03 0.272E+03   0.129E+03 0.119E+03 -.290E+03   -.159E+02 0.155E+02 0.183E+02
   0.255E+03 0.218E+03 -.351E+03   -.272E+03 -.203E+03 0.371E+03   0.170E+02 -.150E+02 -.198E+02
   -.602E+02 0.166E+03 0.287E+03   0.390E+02 -.173E+03 -.306E+03   0.212E+02 0.670E+01 0.190E+02
   0.110E+03 0.134E+03 -.271E+03   -.126E+03 -.118E+03 0.289E+03   0.157E+02 -.156E+02 -.184E+02
   -.113E+03 -.135E+03 0.287E+03   0.130E+03 0.120E+03 -.305E+03   -.164E+02 0.150E+02 0.189E+02
   -.166E+03 -.164E+03 0.359E+03   0.182E+03 0.149E+03 -.379E+03   -.160E+02 0.154E+02 0.198E+02
   0.608E+02 -.333E+03 -.348E+03   -.395E+02 0.340E+03 0.367E+03   -.215E+02 -.771E+01 -.196E+02
   -.600E+02 0.226E+03 0.358E+03   0.387E+02 -.233E+03 -.378E+03   0.213E+02 0.615E+01 0.197E+02
   0.174E+03 -.311E+02 0.273E+03   -.169E+03 0.526E+02 -.292E+03   -.522E+01 -.216E+02 0.184E+02
   -.172E+03 0.293E+02 -.301E+03   0.167E+03 -.509E+02 0.320E+03   0.492E+01 0.217E+02 -.191E+02
   0.226E+03 -.612E+02 0.359E+03   -.220E+03 0.827E+02 -.379E+03   -.532E+01 -.215E+02 0.198E+02
   0.174E+03 -.307E+02 0.287E+03   -.169E+03 0.523E+02 -.306E+03   -.476E+01 -.217E+02 0.191E+02
   -.171E+03 0.286E+02 -.271E+03   0.166E+03 -.500E+02 0.289E+03   0.561E+01 0.214E+02 -.184E+02
   -.317E+03 0.112E+03 -.348E+03   0.313E+03 -.134E+03 0.368E+03   0.417E+01 0.224E+02 -.197E+02
   0.152E+03 -.300E+03 -.561E+02   -.162E+03 0.318E+03 0.359E+02   0.107E+02 -.182E+02 0.203E+02
   0.163E+03 -.291E+03 -.920E+02   -.173E+03 0.310E+03 0.720E+02   0.101E+02 -.190E+02 0.201E+02
   0.170E+03 0.286E+03 -.917E+02   -.182E+03 -.305E+03 0.717E+02   0.113E+02 0.183E+02 0.200E+02
   -.333E+03 0.435E+01 -.918E+02   0.355E+03 -.497E+01 0.719E+02   -.215E+02 0.628E+00 0.201E+02
   0.225E+03 0.371E+03 -.405E+02   -.234E+03 -.388E+03 0.193E+02   0.884E+01 0.171E+02 0.213E+02
   0.185E+03 0.281E+03 -.563E+02   -.195E+03 -.299E+03 0.361E+02   0.105E+02 0.183E+02 0.203E+02
   -.336E+03 0.195E+02 -.563E+02   0.357E+03 -.194E+02 0.361E+02   -.212E+02 -.813E-01 0.203E+02
   -.434E+03 0.814E+01 -.406E+02   0.453E+03 -.706E+01 0.194E+02   -.193E+02 -.108E+01 0.213E+02
   0.210E+03 -.381E+03 -.403E+02   -.221E+03 0.397E+03 0.191E+02   0.106E+02 -.163E+02 0.213E+02
   0.332E+03 -.247E+02 0.474E+02   -.354E+03 0.245E+02 -.271E+02   0.215E+02 0.233E+00 -.203E+02
   -.145E+03 0.300E+03 0.470E+02   0.156E+03 -.318E+03 -.267E+02   -.110E+02 0.184E+02 -.204E+02
   0.429E+03 -.195E+02 0.105E+03   -.449E+03 0.202E+02 -.847E+02   0.197E+02 -.737E+00 -.199E+02
   0.335E+03 -.893E+01 0.811E+02   -.356E+03 0.935E+01 -.607E+02   0.213E+02 -.428E+00 -.204E+02
   -.160E+03 0.295E+03 0.810E+02   0.171E+03 -.314E+03 -.606E+02   -.104E+02 0.186E+02 -.204E+02
   -.197E+03 0.380E+03 0.104E+03   0.207E+03 -.398E+03 -.845E+02   -.926E+01 0.174E+02 -.199E+02
   -.187E+03 -.275E+03 0.468E+02   0.198E+03 0.294E+03 -.264E+02   -.104E+02 -.186E+02 -.204E+02
   -.176E+03 -.287E+03 0.810E+02   0.187E+03 0.305E+03 -.606E+02   -.111E+02 -.184E+02 -.204E+02
   -.233E+03 -.361E+03 0.105E+03   0.244E+03 0.378E+03 -.847E+02   -.107E+02 -.167E+02 -.199E+02
 -----------------------------------------------------------------------------------------------
   0.459E+00 0.160E+01 -.118E+02   0.483E-12 -.568E-12 -.270E-12   -.656E+00 -.179E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88658      3.98174      5.88833        -0.078502      0.016992      0.015270
     -3.74871     11.90277     13.36422         0.000710      0.002034     -0.003479
     -1.54173      2.73865     13.36403        -0.000796     -0.000103     -0.003663
      5.29181      9.23165     13.36391         0.000811     -0.001030     -0.001979
      8.43735      9.19544      1.54687         0.001565     -0.005081      0.000736
      1.60169      2.71043      1.54829         0.004334      0.002299      0.002681
     10.63639      0.03281      1.54864        -0.002575     -0.000470      0.003032
     -1.59766      5.25386      8.39851         0.002411      0.007035      0.002104
      3.14190      7.92441      8.39835        -0.003447     -0.000262      0.000969
     10.01740      3.94539      3.43211        -0.000473      0.002415     -0.001474
      5.29936      1.28852      3.43255         0.001648     -0.000283     -0.002740
      1.54531      5.21785     11.45342         0.003249     -0.001901      0.005218
      8.43291      1.24398      6.49222        -0.003604     -0.000002     -0.007002
     -1.54199     10.69725      8.39793         0.009947     -0.005177      0.003910
      5.35740      6.70384      3.43162        -0.001228     -0.000126     -0.001724
      1.60048     10.66583     11.45544        -0.001962      0.002993      0.006551
     -3.14200      7.99165     11.45294         0.001981     -0.001655      0.002967
      8.49000      6.68037      6.49093         0.000677     -0.000249     -0.005573
      3.75948      4.01304      6.48985        -0.001248     -0.000975     -0.000982
     -1.54124      2.74414      1.62639        -0.003837      0.005679      0.009352
     -1.53077     10.69880     11.53303         0.002940      0.000303     -0.000081
     -1.60349      5.26364     11.53416         0.001069      0.002893     -0.001259
      5.28410      1.28480      6.59546        -0.004933      0.005527      0.003684
      5.28729      9.23177      1.62610        -0.003082     -0.012476      0.014355
      5.36397      6.72421      6.59152         0.005468      0.000378      0.003509
     -3.13898      7.99493      8.31454         0.008772      0.000623      0.001637
      3.75101      4.02728      3.33787        -0.009663      0.003032     -0.001701
      3.13706      7.91591     11.53303        -0.001230      0.000872      0.000798
     10.02617      3.93422      6.59393        -0.018355     -0.009022     -0.002382
     -3.74543     11.90040      1.62594         0.011823      0.003265      0.012159
      1.54263      5.21501      8.31384        -0.002032      0.005392     -0.000770
      1.60651     10.66603      8.31550         0.003037     -0.010261      0.008281
      8.42112      1.23401      3.33924         0.005625     -0.004638     -0.014945
      8.42519      9.19777     13.28693        -0.003305     -0.004108     -0.000835
      8.50665      6.67765      3.33880        -0.000134      0.013200     -0.011352
     10.64704      0.04223     13.28813         0.007124      0.003433      0.003445
      1.60686      2.69814     13.28965         0.003055     -0.004948     -0.002234
     11.78332      1.30272      1.86854        -0.012705      0.007397      0.018387
     -1.97396      9.24946     11.75085        -0.000304      0.001592      0.001506
     -0.12690      5.60432     11.75201         0.001617     -0.003627      0.002980
     -2.11141      6.88508      8.07599         0.005812      0.005147      0.001040
      1.99219      6.65905      8.07304        -0.009227      0.002966      0.001068
      6.76141      1.61888      6.89373         0.007602      0.005824     -0.004684
      4.78866     10.87157     13.05895        -0.000457     -0.001674     -0.002977
      6.76480      9.55557      1.86632         0.001758     -0.017018      0.015643
     -4.91565     10.64648     13.05826         0.001985      0.000803     -0.002900
      8.91329      2.65412      3.06321         0.016372     -0.011903     -0.010817
      4.92375      5.27348      6.88802         0.005510     -0.001599     -0.005880
      4.73422      2.89095      3.06120        -0.013663     -0.013737     -0.010142
      2.10345      9.02424     11.75099         0.003056      0.000011      0.002033
      0.13005     10.34169      8.07073        -0.001888     -0.010346      0.003342
      8.98922      5.04000      6.89079         0.003844     -0.010840     -0.009576
      0.13110      2.35785     13.06191         0.000691      0.001025     -0.004977
      2.12711      1.08184      1.86702         0.016488      0.008005      0.014945
      7.02951      6.39592      3.06626         0.005599      0.019831     -0.012193
     11.47203      3.70830      2.51711         0.009785      0.010533     -0.004228
     -2.32456     11.64643     12.41718         0.000499      0.002690     -0.000043
     -2.02796      4.10281     12.41861        -0.001963     -0.001219      0.001021
     11.26818      4.13969      7.44320        -0.001465      0.006028      0.003588
      4.56670      7.69735      7.44239        -0.001033     -0.010976     -0.001354
      4.83256      0.10830      7.44323         0.009156      0.006436     -0.003584
      4.35422      8.12921     12.41791         0.002631     -0.003581     -0.001170
      4.83782      8.08217      2.51541        -0.013466      0.005497     -0.007295
      4.36594      0.14877      2.51727         0.002409     -0.015241     -0.006504
     -4.35506      7.79853      7.42222         0.002316     -0.004872     -0.001047
      2.03265      3.85781     12.40198         0.005183     -0.001897      0.003371
      2.49422      3.84887      2.49816        -0.007266      0.015144     -0.002912
      2.53698     11.76708     12.40207        -0.003654      0.003810      0.001453
      8.97894      7.85405      2.49625         0.017909     -0.004483      0.000761
      2.05382     11.81499      7.42443        -0.003081      0.002050     -0.001700
      2.32150      4.25893      7.42287         0.001091      0.008193      0.001730
     -4.56463      8.24985     12.39994        -0.003632     -0.002578      0.003718
      9.20324      0.23625      2.49671        -0.009799     -0.013376      0.001176
     -0.06582      2.85068      1.97911         0.000057     -0.011834     -0.000756
     -0.06116     10.82236     11.90469        -0.001327     -0.002708      0.003500
     -2.44514      6.47526     11.90408         0.005848      0.003259      0.002495
      0.06755      5.09814      7.96162         0.000711     -0.002259      0.000006
      2.43821      9.44185      7.96500         0.004844      0.006801      0.001037
      4.43727      2.49221      6.97616        -0.000102     -0.007073     -0.001087
      6.95478      9.07207     12.91695         0.001570      0.003638     -0.004572
      4.45846     10.45628      1.98107         0.007589      0.004107     -0.000865
      2.44976      1.48674     12.91978        -0.004101     -0.001145     -0.005574
      9.33188      5.45958      2.95631        -0.004850     -0.011372     -0.002129
      6.83271      6.86340      6.96963        -0.002785      0.002262     -0.002542
      6.95334      1.12574      2.95899         0.001905      0.010484     -0.003116
     -2.50286      9.33026      7.96144        -0.005707     -0.004243      0.000506
      2.50946      6.58088     11.90299        -0.001597      0.001837      0.002322
      4.39080      5.35258      2.95633         0.009587     -0.006150     -0.000650
     11.27290      1.37806     12.91590         0.004519     -0.003271     -0.005313
     -4.39119     10.57009      1.97983        -0.007073      0.005705      0.000031
      9.41287      2.59276      6.97273         0.009620      0.014280     -0.002810
     -1.77067      3.12781      0.16351        -0.000961     -0.006922      0.001191
     -1.74998     11.09804     10.07345         0.003789     -0.000255      0.001138
     -1.83936      4.87324     10.07442         0.001019      0.003880      0.004089
      3.59394      7.90653     10.07372        -0.002819     -0.002040      0.004170
      5.10598      0.92688      5.12468         0.000408     -0.001580      0.001206
      5.06805      8.84286      0.16322         0.006229      0.001162     -0.002548
     -3.29793     11.90573      0.16330        -0.003476      0.003990     -0.001449
     10.42797      3.96330      5.12404        -0.001299     -0.000418      0.002295
      5.13662      7.05769      5.12213         0.001913      0.000411     -0.005217
     -3.59365      7.98570      9.77367         0.004032     -0.004052     -0.000203
      1.77749      4.82903      9.77408         0.001095      0.003705      0.001209
      3.34115      4.03678      4.81280        -0.001242      0.000835     -0.007036
     10.19468      0.04637     14.74719         0.003622      0.002909     -0.001103
      8.64964      8.80385     14.74574        -0.003688      0.000632     -0.001989
      8.61987      0.87301      4.81337         0.001223     -0.001783      0.006200
      1.82241     11.06179      9.77595        -0.002279     -0.000718     -0.000745
      1.83741      3.08999     14.74798         0.002133     -0.002690      0.000864
      8.72435      7.02845      4.81304        -0.001953      0.001006     -0.002811
 -----------------------------------------------------------------------------------
    total drift:                               -0.197214     -0.188415     -0.155402


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97500679 eV

  energy  without entropy=    -1002.97500679  energy(sigma->0) =    -1002.97500679
 
 d Force = 0.3690034E-05[-0.280E-05, 0.102E-04]  d Energy = 0.8435018E-05-0.474E-05
 d Force =-0.2869346E-01[-0.287E-01,-0.287E-01]  d Ewald  =-0.2784848E-01-0.845E-03


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


    POTLOK:  cpu time      2.1392: real time      2.1442


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


 stress matrix after NEB project (eV)
     -0.23960      0.01912      0.02201
      0.01931     -0.26270      0.00394
      0.02198      0.00395     -0.24326
  FORCES: max atom, RMS     0.081758    0.012811
  FORCE total and by dimension    0.133748    0.078502
  Stress total and by dimension    0.432825    0.262703


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


    WAVPRE:  cpu time      0.0168: real time      0.0170
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      42202.20 KBytes
  max/ min on nodes  :       1548.86        907.77

    ORTHCH:  cpu time      0.1511: real time      0.1515
    POTLOK:  cpu time      2.1403: real time      2.1454
    EDDIAG:  cpu time      0.4548: real time      0.4558
    CHARGE:  cpu time      0.1422: real time      0.1425
     LOOP+:  cpu time     24.8506: real time     24.9244


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




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


    POTLOK:  cpu time      0.4432: real time      0.4442
    SETDIJ:  cpu time      1.6798: real time      1.6838
    TRIAL :  cpu time      1.7575: real time      1.7623
    CORREC:  cpu time      2.9562: real time      2.9655
    CHARGE:  cpu time      0.1572: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.0006: real time      7.0203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3015422E-02  (-0.5689014E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2326837 magnetization      -0.0490553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.96438649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.87227237
  PAW double counting   =     78879.23658559   -84543.01621709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.29015786
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97198875 eV

  energy without entropy =    -1002.97198875  energy(sigma->0) =    -1002.97198875


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




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


    POTLOK:  cpu time      0.4702: real time      0.4714
    SETDIJ:  cpu time      1.6701: real time      1.6750
    TRIAL :  cpu time      1.7306: real time      1.7363
    CORREC:  cpu time      2.9575: real time      2.9686
    CHARGE:  cpu time      0.1717: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      7.0009: real time      7.0249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5725240E-03  (-0.1475628E-02)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2383161 magnetization      -0.0489064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.88365651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86928545
  PAW double counting   =     78879.18426055   -84542.95150866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.38085684
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97256128 eV

  energy without entropy =    -1002.97256128  energy(sigma->0) =    -1002.97256128


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




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


    POTLOK:  cpu time      0.4620: real time      0.4633
    SETDIJ:  cpu time      1.6766: real time      1.6815
    TRIAL :  cpu time      1.8194: real time      1.8255
    CORREC:  cpu time      2.9583: real time      2.9672
    CHARGE:  cpu time      0.1512: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.0686: real time      7.0905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1473649E-02  (-0.3446376E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2359419 magnetization      -0.0489775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.39438887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85530234
  PAW double counting   =     78879.67163204   -84543.82730325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.46919193
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97403493 eV

  energy without entropy =    -1002.97403493  energy(sigma->0) =    -1002.97403493


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




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


    POTLOK:  cpu time      0.4760: real time      0.4773
    SETDIJ:  cpu time      1.6841: real time      1.6890
    TRIAL :  cpu time      1.7272: real time      1.7331
    CORREC:  cpu time      2.9371: real time      2.9462
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      6.9680: real time      6.9901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3359718E-03  (-0.1353906E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2346852 magnetization      -0.0490328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.00772216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.84259412
  PAW double counting   =     78879.47359960   -84543.46611673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.00664047
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97437090 eV

  energy without entropy =    -1002.97437090  energy(sigma->0) =    -1002.97437090


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




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


    POTLOK:  cpu time      0.4445: real time      0.4457
    SETDIJ:  cpu time      1.6756: real time      1.6805
    TRIAL :  cpu time      1.7426: real time      1.7486
    CORREC:  cpu time      3.0524: real time      3.0618
    CHARGE:  cpu time      0.1813: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      7.0971: real time      7.1196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185584E-03  (-0.1519171E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2299833 magnetization      -0.0490862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.17977659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85086804
  PAW double counting   =     78879.75905597   -84543.74482380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.84972781
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97448946 eV

  energy without entropy =    -1002.97448946  energy(sigma->0) =    -1002.97448946


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




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


    POTLOK:  cpu time      0.4444: real time      0.4454
    SETDIJ:  cpu time      1.6720: real time      1.6771
    TRIAL :  cpu time      1.7547: real time      1.7605
    CORREC:  cpu time      2.9553: real time      2.9644
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      6.9702: real time      6.9920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1436890E-03  (-0.1625034E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2266659 magnetization      -0.0490732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.14755154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85181873
  PAW double counting   =     78879.76474450   -84543.50211227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.13144731
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97463315 eV

  energy without entropy =    -1002.97463315  energy(sigma->0) =    -1002.97463315


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




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


    POTLOK:  cpu time      0.4443: real time      0.4456
    SETDIJ:  cpu time      1.6809: real time      1.6857
    TRIAL :  cpu time      1.8379: real time      1.8442
    CORREC:  cpu time      2.9966: real time      3.0060
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.1032: real time      7.1259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1490450E-03  (-0.7354962E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2304156 magnetization      -0.0490025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.17455099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85499363
  PAW double counting   =     78879.80400178   -84543.36069601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.28844534
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97478219 eV

  energy without entropy =    -1002.97478219  energy(sigma->0) =    -1002.97478219


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4466
    SETDIJ:  cpu time      1.6763: real time      1.6821
    TRIAL :  cpu time      1.7880: real time      1.7924
    CORREC:  cpu time      2.9904: real time      2.9999
    CHARGE:  cpu time      0.1775: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time      7.0784: real time      7.1002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7722418E-04  (-0.1003068E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2367858 magnetization      -0.0489421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.42535524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86540107
  PAW double counting   =     78880.04790497   -84543.82255774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.83016722
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97485942 eV

  energy without entropy =    -1002.97485942  energy(sigma->0) =    -1002.97485942


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4452
    SETDIJ:  cpu time      1.6811: real time      1.6856
    TRIAL :  cpu time      1.7987: real time      1.8047
    CORREC:  cpu time      3.0113: real time      3.0206
    CHARGE:  cpu time      0.1725: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      7.1059: real time      7.1306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1030904E-03  (-0.7568685E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2362099 magnetization      -0.0489960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.28711334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86104540
  PAW double counting   =     78879.78334967   -84543.76573428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.75642470
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97496251 eV

  energy without entropy =    -1002.97496251  energy(sigma->0) =    -1002.97496251


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4828: real time      0.4844
    SETDIJ:  cpu time      1.6786: real time      1.6834
    TRIAL :  cpu time      1.7233: real time      1.7287
    CORREC:  cpu time      2.9500: real time      2.9591
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      6.9790: real time      7.0004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6374685E-04  (-0.2353945E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2347276 magnetization      -0.0490403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.43542217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86667008
  PAW double counting   =     78879.99178557   -84543.98850975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.59946473
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97502625 eV

  energy without entropy =    -1002.97502625  energy(sigma->0) =    -1002.97502625


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4475
    SETDIJ:  cpu time      1.6763: real time      1.6811
    TRIAL :  cpu time      1.7855: real time      1.7911
    CORREC:  cpu time      3.0279: real time      3.0372
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.0851: real time      7.1069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653581E-04  (-0.1137754E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2332641 magnetization      -0.0490630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.39980395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86510780
  PAW double counting   =     78879.98660723   -84543.90667312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.71019549
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97504279 eV

  energy without entropy =    -1002.97504279  energy(sigma->0) =    -1002.97504279


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4892
    SETDIJ:  cpu time      1.6697: real time      1.6745
    TRIAL :  cpu time      1.7872: real time      1.7940
    CORREC:  cpu time      3.0223: real time      3.0318
    EDDIAG:  cpu time      0.4540: real time      0.4557
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.5647: real time      7.5923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7957336E-05  (-0.6214511E-05)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2332559 magnetization      -0.0490469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15561713
  Ewald energy   TEWEN  =     -1591.38274470
  -Hartree energ DENC   =    -60600.34723760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86281556
  PAW double counting   =     78879.96361310   -84543.80407219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.84008436
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97505075 eV

  energy without entropy =    -1002.97505075  energy(sigma->0) =    -1002.97505075


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


  average scaling for gradient   0.3802


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5023       2-105.7671       3-105.7682       4-105.7691       5-105.7179
       6-105.7172       7-105.7175       8-105.8192       9-105.8150      10-105.7590
      11-105.7597      12-105.7942      13-105.9066      14-105.8121      15-105.7604
      16-105.7952      17-105.7951      18-105.9126      19-105.9127      20 -84.8741
      21 -84.9510      22 -84.9508      23 -85.0946      24 -84.8757      25 -85.1011
      26 -84.9707      27 -84.8810      28 -84.9495      29 -85.0992      30 -84.8749
      31 -84.9684      32 -84.9644      33 -84.8807      34 -84.9189      35 -84.8791
      36 -84.9180      37 -84.9163      38-125.1805      39-125.2563      40-125.2566
      41-125.2758      42-125.2729      43-125.5264      44-125.2220      45-125.1833
      46-125.2233      47-125.1645      48-125.5353      49-125.1624      50-125.2571
      51-125.2680      52-125.5340      53-125.2214      54-125.1828      55-125.1620
      56-125.0867      57-125.1836      58-125.1847      59-125.2768      60-125.2748
      61-125.2667      62-125.1841      63-125.0877      64-125.0887      65-125.2076
      66-125.1651      67-125.0786      68-125.1679      69-125.0801      70-125.1996
      71-125.2020      72-125.1672      73-125.0789      74-125.1268      75-125.2057
      76-125.2047      77-125.2281      78-125.2246      79-125.3449      80-125.1736
      81-125.1283      82-125.1699      83-125.1264      84-125.3510      85-125.1313
      86-125.2329      87-125.2001      88-125.1341      89-125.1739      90-125.1255
      91-125.3435      92-125.1672      93-125.2429      94-125.2400      95-125.2391
      96-125.3287      97-125.1703      98-125.1687      99-125.3301     100-125.3322
     101-125.2466     102-125.2419     103-125.2407     104-125.1884     105-125.1882
     106-125.2377     107-125.2394     108-125.1850     109-125.2345
 
 
 
 E-fermi :   1.0673     XC(G=0):  -6.2611     alpha+bet : -5.9013

 Fermi energy:         1.0672614729

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7473      1.00000
      2    -106.7379      1.00000
      3    -106.7378      1.00000
      4    -106.7318      1.00000
      5    -106.6437      1.00000
      6    -106.6398      1.00000
      7    -106.6369      1.00000
      8    -106.6196      1.00000
      9    -106.6189      1.00000
     10    -106.6183      1.00000
     11    -106.5933      1.00000
     12    -106.5926      1.00000
     13    -106.5914      1.00000
     14    -106.5846      1.00000
     15    -106.5838      1.00000
     16    -106.5833      1.00000
     17    -106.5405      1.00000
     18    -106.5403      1.00000
     19    -106.5399      1.00000
     20     -69.6886      1.00000
     21     -69.6871      1.00000
     22     -69.6404      1.00000
     23     -66.4810      1.00000
     24     -66.4808      1.00000
     25     -66.4751      1.00000
     26     -66.4679      1.00000
     27     -66.4678      1.00000
     28     -66.4617      1.00000
     29     -66.4530      1.00000
     30     -66.4527      1.00000
     31     -66.4466      1.00000
     32     -66.3846      1.00000
     33     -66.3807      1.00000
     34     -66.3780      1.00000
     35     -66.3728      1.00000
     36     -66.3688      1.00000
     37     -66.3659      1.00000
     38     -66.3609      1.00000
     39     -66.3609      1.00000
     40     -66.3604      1.00000
     41     -66.3597      1.00000
     42     -66.3566      1.00000
     43     -66.3534      1.00000
     44     -66.3496      1.00000
     45     -66.3495      1.00000
     46     -66.3488      1.00000
     47     -66.3356      1.00000
     48     -66.3352      1.00000
     49     -66.3344      1.00000
     50     -66.3343      1.00000
     51     -66.3339      1.00000
     52     -66.3324      1.00000
     53     -66.3275      1.00000
     54     -66.3265      1.00000
     55     -66.3262      1.00000
     56     -66.3234      1.00000
     57     -66.3227      1.00000
     58     -66.3214      1.00000
     59     -66.3148      1.00000
     60     -66.3141      1.00000
     61     -66.3132      1.00000
     62     -66.3096      1.00000
     63     -66.3084      1.00000
     64     -66.3077      1.00000
     65     -66.2997      1.00000
     66     -66.2990      1.00000
     67     -66.2986      1.00000
     68     -66.2817      1.00000
     69     -66.2816      1.00000
     70     -66.2809      1.00000
     71     -66.2703      1.00000
     72     -66.2699      1.00000
     73     -66.2699      1.00000
     74     -66.2589      1.00000
     75     -66.2586      1.00000
     76     -66.2582      1.00000
     77     -24.4328      1.00000
     78     -24.3498      1.00000
     79     -24.3473      1.00000
     80     -24.3198      1.00000
     81     -24.2606      1.00000
     82     -24.2524      1.00000
     83     -24.2500      1.00000
     84     -24.1954      1.00000
     85     -24.1930      1.00000
     86     -24.1721      1.00000
     87     -24.1598      1.00000
     88     -24.1593      1.00000
     89     -24.1377      1.00000
     90     -24.1287      1.00000
     91     -24.1266      1.00000
     92     -24.0848      1.00000
     93     -24.0841      1.00000
     94     -24.0744      1.00000
     95     -22.1526      1.00000
     96     -22.1504      1.00000
     97     -22.1275      1.00000
     98     -22.0945      1.00000
     99     -22.0935      1.00000
    100     -22.0519      1.00000
    101     -22.0317      1.00000
    102     -22.0312      1.00000
    103     -22.0154      1.00000
    104     -22.0106      1.00000
    105     -22.0100      1.00000
    106     -21.9465      1.00000
    107     -21.9455      1.00000
    108     -21.9002      1.00000
    109     -21.9001      1.00000
    110     -21.8783      1.00000
    111     -21.8602      1.00000
    112     -21.8231      1.00000
    113     -21.8008      1.00000
    114     -21.7991      1.00000
    115     -21.7651      1.00000
    116     -21.7417      1.00000
    117     -21.7399      1.00000
    118     -21.7315      1.00000
    119     -21.7310      1.00000
    120     -21.7300      1.00000
    121     -21.7206      1.00000
    122     -21.7025      1.00000
    123     -21.6957      1.00000
    124     -21.6900      1.00000
    125     -21.6896      1.00000
    126     -21.6861      1.00000
    127     -21.6843      1.00000
    128     -21.6817      1.00000
    129     -21.6778      1.00000
    130     -21.6777      1.00000
    131     -21.6725      1.00000
    132     -21.6712      1.00000
    133     -21.6639      1.00000
    134     -21.6625      1.00000
    135     -21.6618      1.00000
    136     -21.6488      1.00000
    137     -21.6435      1.00000
    138     -21.6339      1.00000
    139     -21.6278      1.00000
    140     -21.6266      1.00000
    141     -21.6143      1.00000
    142     -21.6125      1.00000
    143     -21.6074      1.00000
    144     -21.6008      1.00000
    145     -21.6002      1.00000
    146     -21.5926      1.00000
    147     -21.5922      1.00000
    148     -21.5914      1.00000
    149     -12.5810      1.00000
    150     -12.1316      1.00000
    151     -12.0694      1.00000
    152     -11.8988      1.00000
    153     -11.8966      1.00000
    154     -11.8524      1.00000
    155     -11.8510      1.00000
    156     -11.5991      1.00000
    157     -11.5975      1.00000
    158     -11.3954      1.00000
    159     -11.3428      1.00000
    160     -11.3413      1.00000
    161     -11.3347      1.00000
    162     -11.3000      1.00000
    163     -11.2999      1.00000
    164     -11.2655      1.00000
    165     -11.2551      1.00000
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    167     -10.1895      1.00000
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    170      -9.9606      1.00000
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    176      -9.5581      1.00000
    177      -9.5556      1.00000
    178      -9.1330      1.00000
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    180      -9.1185      1.00000
    181      -9.1177      1.00000
    182      -9.0435      1.00000
    183      -8.9855      1.00000
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    193      -8.7625      1.00000
    194      -8.7347      1.00000
    195      -8.7333      1.00000
    196      -8.7120      1.00000
    197      -8.7091      1.00000
    198      -8.7086      1.00000
    199      -8.5894      1.00000
    200      -8.5461      1.00000
    201      -8.5433      1.00000
    202      -8.5423      1.00000
    203      -8.5285      1.00000
    204      -8.5197      1.00000
    205      -8.4979      1.00000
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    207      -8.4511      1.00000
    208      -8.4375      1.00000
    209      -8.4297      1.00000
    210      -8.4276      1.00000
    211      -8.4042      1.00000
    212      -8.4031      1.00000
    213      -8.3576      1.00000
    214      -8.2114      1.00000
    215      -8.2084      1.00000
    216      -8.1417      1.00000
    217      -8.1412      1.00000
    218      -8.1202      1.00000
    219      -8.0441      1.00000
    220      -7.9493      1.00000
    221      -6.6259      1.00000
    222      -6.4734      1.00000
    223      -6.4694      1.00000
    224      -6.4242      1.00000
    225      -6.3932      1.00000
    226      -6.3522      1.00000
    227      -6.3505      1.00000
    228      -6.3378      1.00000
    229      -6.3375      1.00000
    230      -6.3090      1.00000
    231      -6.2976      1.00000
    232      -6.2783      1.00000
    233      -6.2772      1.00000
    234      -6.2191      1.00000
    235      -6.2056      1.00000
    236      -6.2032      1.00000
    237      -6.1826      1.00000
    238      -6.1821      1.00000
    239      -6.1532      1.00000
    240      -6.1199      1.00000
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    242      -6.0586      1.00000
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    249      -5.6041      1.00000
    250      -5.5857      1.00000
    251      -5.5337      1.00000
    252      -5.5159      1.00000
    253      -5.4756      1.00000
    254      -5.4741      1.00000
    255      -5.4318      1.00000
    256      -5.4087      1.00000
    257      -5.3991      1.00000
    258      -5.3956      1.00000
    259      -5.3896      1.00000
    260      -5.3490      1.00000
    261      -5.3484      1.00000
    262      -5.3229      1.00000
    263      -5.3201      1.00000
    264      -5.2298      1.00000
    265      -5.2280      1.00000
    266      -5.2196      1.00000
    267      -5.1987      1.00000
    268      -5.1436      1.00000
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    270      -5.1336      1.00000
    271      -5.1332      1.00000
    272      -5.1297      1.00000
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    274      -5.1052      1.00000
    275      -5.0710      1.00000
    276      -5.0665      1.00000
    277      -5.0663      1.00000
    278      -5.0443      1.00000
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    280      -5.0399      1.00000
    281      -5.0395      1.00000
    282      -5.0289      1.00000
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    284      -5.0276      1.00000
    285      -5.0207      1.00000
    286      -5.0140      1.00000
    287      -5.0136      1.00000
    288      -4.9949      1.00000
    289      -4.9925      1.00000
    290      -4.9919      1.00000
    291      -4.9633      1.00000
    292      -4.9594      1.00000
    293      -4.9585      1.00000
    294      -4.9394      1.00000
    295      -4.9389      1.00000
    296      -4.9269      1.00000
    297      -4.9249      1.00000
    298      -4.9244      1.00000
    299      -4.9016      1.00000
    300      -4.8780      1.00000
    301      -4.8777      1.00000
    302      -4.8639      1.00000
    303      -4.8215      1.00000
    304      -4.8205      1.00000
    305      -4.8006      1.00000
    306      -4.7658      1.00000
    307      -4.7655      1.00000
    308      -4.7474      1.00000
    309      -4.7468      1.00000
    310      -4.6692      1.00000
    311      -4.1022      1.00000
    312      -4.0977      1.00000
    313      -4.0264      1.00000
    314      -3.9909      1.00000
    315      -3.9895      1.00000
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    500       9.7667      0.00000
 Fermi energy:         1.0672614729

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8439      1.00000
      2    -106.7380      1.00000
      3    -106.7378      1.00000
      4    -106.7319      1.00000
      5    -106.6437      1.00000
      6    -106.6398      1.00000
      7    -106.6368      1.00000
      8    -106.6196      1.00000
      9    -106.6189      1.00000
     10    -106.6183      1.00000
     11    -106.5933      1.00000
     12    -106.5926      1.00000
     13    -106.5914      1.00000
     14    -106.5846      1.00000
     15    -106.5838      1.00000
     16    -106.5833      1.00000
     17    -106.5405      1.00000
     18    -106.5403      1.00000
     19    -106.5399      1.00000
     20     -69.7663      1.00000
     21     -69.7656      1.00000
     22     -69.7122      1.00000
     23     -66.4810      1.00000
     24     -66.4809      1.00000
     25     -66.4751      1.00000
     26     -66.4679      1.00000
     27     -66.4679      1.00000
     28     -66.4618      1.00000
     29     -66.4529      1.00000
     30     -66.4525      1.00000
     31     -66.4465      1.00000
     32     -66.3846      1.00000
     33     -66.3807      1.00000
     34     -66.3779      1.00000
     35     -66.3727      1.00000
     36     -66.3688      1.00000
     37     -66.3659      1.00000
     38     -66.3609      1.00000
     39     -66.3609      1.00000
     40     -66.3604      1.00000
     41     -66.3597      1.00000
     42     -66.3566      1.00000
     43     -66.3534      1.00000
     44     -66.3496      1.00000
     45     -66.3495      1.00000
     46     -66.3488      1.00000
     47     -66.3356      1.00000
     48     -66.3352      1.00000
     49     -66.3344      1.00000
     50     -66.3343      1.00000
     51     -66.3339      1.00000
     52     -66.3325      1.00000
     53     -66.3275      1.00000
     54     -66.3265      1.00000
     55     -66.3262      1.00000
     56     -66.3234      1.00000
     57     -66.3227      1.00000
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     59     -66.3148      1.00000
     60     -66.3141      1.00000
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     62     -66.3096      1.00000
     63     -66.3084      1.00000
     64     -66.3077      1.00000
     65     -66.2996      1.00000
     66     -66.2990      1.00000
     67     -66.2986      1.00000
     68     -66.2817      1.00000
     69     -66.2816      1.00000
     70     -66.2809      1.00000
     71     -66.2703      1.00000
     72     -66.2699      1.00000
     73     -66.2699      1.00000
     74     -66.2589      1.00000
     75     -66.2586      1.00000
     76     -66.2582      1.00000
     77     -24.4226      1.00000
     78     -24.3367      1.00000
     79     -24.3342      1.00000
     80     -24.3165      1.00000
     81     -24.2597      1.00000
     82     -24.2516      1.00000
     83     -24.2492      1.00000
     84     -24.1946      1.00000
     85     -24.1921      1.00000
     86     -24.1693      1.00000
     87     -24.1593      1.00000
     88     -24.1588      1.00000
     89     -24.1359      1.00000
     90     -24.1252      1.00000
     91     -24.1231      1.00000
     92     -24.0837      1.00000
     93     -24.0831      1.00000
     94     -24.0729      1.00000
     95     -22.1302      1.00000
     96     -22.1281      1.00000
     97     -22.1156      1.00000
     98     -22.0924      1.00000
     99     -22.0914      1.00000
    100     -22.0495      1.00000
    101     -22.0308      1.00000
    102     -22.0303      1.00000
    103     -22.0134      1.00000
    104     -22.0046      1.00000
    105     -22.0041      1.00000
    106     -21.9393      1.00000
    107     -21.9384      1.00000
    108     -21.8974      1.00000
    109     -21.8973      1.00000
    110     -21.8576      1.00000
    111     -21.8453      1.00000
    112     -21.8205      1.00000
    113     -21.7877      1.00000
    114     -21.7856      1.00000
    115     -21.7590      1.00000
    116     -21.7344      1.00000
    117     -21.7321      1.00000
    118     -21.7265      1.00000
    119     -21.7262      1.00000
    120     -21.7248      1.00000
    121     -21.7187      1.00000
    122     -21.7024      1.00000
    123     -21.6955      1.00000
    124     -21.6897      1.00000
    125     -21.6894      1.00000
    126     -21.6856      1.00000
    127     -21.6840      1.00000
    128     -21.6816      1.00000
    129     -21.6776      1.00000
    130     -21.6775      1.00000
    131     -21.6683      1.00000
    132     -21.6672      1.00000
    133     -21.6631      1.00000
    134     -21.6602      1.00000
    135     -21.6591      1.00000
    136     -21.6438      1.00000
    137     -21.6417      1.00000
    138     -21.6332      1.00000
    139     -21.6273      1.00000
    140     -21.6262      1.00000
    141     -21.6138      1.00000
    142     -21.6120      1.00000
    143     -21.6060      1.00000
    144     -21.5993      1.00000
    145     -21.5987      1.00000
    146     -21.5884      1.00000
    147     -21.5881      1.00000
    148     -21.5876      1.00000
    149     -12.5785      1.00000
    150     -12.1281      1.00000
    151     -12.0682      1.00000
    152     -11.8945      1.00000
    153     -11.8923      1.00000
    154     -11.8511      1.00000
    155     -11.8496      1.00000
    156     -11.5967      1.00000
    157     -11.5952      1.00000
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    159     -11.3399      1.00000
    160     -11.3385      1.00000
    161     -11.3338      1.00000
    162     -11.2972      1.00000
    163     -11.2970      1.00000
    164     -11.2638      1.00000
    165     -11.2542      1.00000
    166     -11.2535      1.00000
    167     -10.1870      1.00000
    168     -10.0186      1.00000
    169     -10.0173      1.00000
    170      -9.9587      1.00000
    171      -9.9559      1.00000
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    173      -9.8998      1.00000
    174      -9.7333      1.00000
    175      -9.7323      1.00000
    176      -9.5541      1.00000
    177      -9.5517      1.00000
    178      -9.1274      1.00000
    179      -9.1253      1.00000
    180      -9.1169      1.00000
    181      -9.1161      1.00000
    182      -9.0404      1.00000
    183      -8.9833      1.00000
    184      -8.9644      1.00000
    185      -8.9611      1.00000
    186      -8.9027      1.00000
    187      -8.8903      1.00000
    188      -8.8897      1.00000
    189      -8.8105      1.00000
    190      -8.8095      1.00000
    191      -8.7713      1.00000
    192      -8.7709      1.00000
    193      -8.7590      1.00000
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    195      -8.7312      1.00000
    196      -8.7103      1.00000
    197      -8.7080      1.00000
    198      -8.7075      1.00000
    199      -8.5811      1.00000
    200      -8.5427      1.00000
    201      -8.5401      1.00000
    202      -8.5384      1.00000
    203      -8.5250      1.00000
    204      -8.5178      1.00000
    205      -8.4967      1.00000
    206      -8.4962      1.00000
    207      -8.4484      1.00000
    208      -8.4368      1.00000
    209      -8.4271      1.00000
    210      -8.4250      1.00000
    211      -8.4030      1.00000
    212      -8.4018      1.00000
    213      -8.3552      1.00000
    214      -8.2094      1.00000
    215      -8.2064      1.00000
    216      -8.1405      1.00000
    217      -8.1400      1.00000
    218      -8.1122      1.00000
    219      -8.0434      1.00000
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    221      -6.5609      1.00000
    222      -6.4513      1.00000
    223      -6.4477      1.00000
    224      -6.4124      1.00000
    225      -6.3893      1.00000
    226      -6.3438      1.00000
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    236      -6.1999      1.00000
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    239      -6.1441      1.00000
    240      -6.1093      1.00000
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    245      -5.9603      1.00000
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    256      -5.4055      1.00000
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    262      -5.3156      1.00000
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    264      -5.2165      1.00000
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    268      -5.1357      1.00000
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    406       6.9066      0.00000
    407       6.9108      0.00000
    408       6.9483      0.00000
    409       6.9569      0.00000
    410       6.9607      0.00000
    411       6.9681      0.00000
    412       6.9813      0.00000
    413       6.9857      0.00000
    414       7.0303      0.00000
    415       7.0334      0.00000
    416       7.0457      0.00000
    417       7.0689      0.00000
    418       7.0729      0.00000
    419       7.1119      0.00000
    420       7.1193      0.00000
    421       7.2560      0.00000
    422       7.2772      0.00000
    423       7.2903      0.00000
    424       7.3017      0.00000
    425       7.4142      0.00000
    426       7.4481      0.00000
    427       7.4599      0.00000
    428       7.4698      0.00000
    429       7.4744      0.00000
    430       7.4927      0.00000
    431       7.5092      0.00000
    432       7.5442      0.00000
    433       7.5543      0.00000
    434       7.5641      0.00000
    435       7.5855      0.00000
    436       7.5939      0.00000
    437       7.6110      0.00000
    438       7.6756      0.00000
    439       7.6813      0.00000
    440       7.6882      0.00000
    441       7.7518      0.00000
    442       7.7606      0.00000
    443       7.7965      0.00000
    444       7.8179      0.00000
    445       7.8333      0.00000
    446       7.9063      0.00000
    447       7.9143      0.00000
    448       7.9219      0.00000
    449       7.9570      0.00000
    450       7.9691      0.00000
    451       7.9939      0.00000
    452       8.0014      0.00000
    453       8.0176      0.00000
    454       8.1075      0.00000
    455       8.1451      0.00000
    456       8.1825      0.00000
    457       8.1876      0.00000
    458       8.2239      0.00000
    459       8.2577      0.00000
    460       8.2776      0.00000
    461       8.3404      0.00000
    462       8.3619      0.00000
    463       8.3725      0.00000
    464       8.4004      0.00000
    465       8.4212      0.00000
    466       8.4560      0.00000
    467       8.4757      0.00000
    468       8.4821      0.00000
    469       8.5319      0.00000
    470       8.5615      0.00000
    471       8.5938      0.00000
    472       8.6774      0.00000
    473       8.7423      0.00000
    474       8.7636      0.00000
    475       8.7975      0.00000
    476       8.8124      0.00000
    477       8.8369      0.00000
    478       8.8510      0.00000
    479       8.8790      0.00000
    480       8.9174      0.00000
    481       8.9570      0.00000
    482       8.9857      0.00000
    483       9.0114      0.00000
    484       9.0340      0.00000
    485       9.0571      0.00000
    486       9.0729      0.00000
    487       9.1124      0.00000
    488       9.1581      0.00000
    489       9.1968      0.00000
    490       9.2358      0.00000
    491       9.2680      0.00000
    492       9.3095      0.00000
    493       9.3484      0.00000
    494       9.3841      0.00000
    495       9.4471      0.00000
    496       9.4799      0.00000
    497       9.5307      0.00000
    498       9.5774      0.00000
    499       9.6431      0.00000
    500       9.6928      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.040  16.000 -16.288  -0.000  -0.059   0.002  -0.000  -0.054
 16.000   3.729  -6.570   0.000   0.014  -0.000   0.000   0.014
-16.288  -6.570  15.446  -0.000  -0.019   0.000  -0.000  -0.002
 -0.000   0.000  -0.000 -73.096   0.001  -0.001 -63.734   0.001
 -0.059   0.014  -0.019   0.001 -73.072  -0.000   0.001 -63.713
  0.002  -0.000   0.000  -0.001  -0.000 -73.095  -0.001  -0.000
 -0.000   0.000  -0.000 -63.734   0.001  -0.001 -55.626   0.001
 -0.054   0.014  -0.002   0.001 -63.713  -0.000   0.001 -55.607
  0.001  -0.000   0.000  -0.001  -0.000 -63.733  -0.001  -0.000
 -0.000  -0.000   0.001   8.722   0.000  -0.000   5.132   0.000
 -0.068  -0.010   0.071   0.000   8.724  -0.000   0.000   5.134
  0.001  -0.000   0.001  -0.000  -0.000   8.723  -0.000  -0.000
 -0.001   0.000  -0.001   0.000  -0.000   0.005  -0.001  -0.000
  0.001  -0.000   0.001  -0.058  -0.000  -0.000  -0.049  -0.000
  0.015   0.000  -0.006   0.000  -0.071  -0.001   0.000  -0.063
 -0.000   0.000  -0.000  -0.000   0.001  -0.058  -0.000   0.001
  0.001  -0.000   0.001   0.005   0.000   0.002   0.007   0.000
  0.001  -0.000   0.001  -0.004  -0.000   0.009  -0.003  -0.000
 -0.001   0.000  -0.001   0.056   0.000  -0.000   0.052   0.000
 -0.013   0.000   0.010  -0.000   0.048   0.001  -0.000   0.049
  0.000  -0.000   0.000  -0.000  -0.001   0.056  -0.000  -0.001
 -0.001   0.000  -0.001   0.008   0.000   0.002   0.005   0.000
 -0.000   0.000  -0.000   0.007   0.000  -0.020   0.007   0.000
  0.000  -0.000   0.001  -0.054  -0.000   0.000  -0.050  -0.000
  0.008   0.002   0.004   0.000  -0.028  -0.000   0.000  -0.023
 -0.000   0.000  -0.000   0.000   0.001  -0.054   0.000   0.001
  0.000  -0.000   0.000  -0.019  -0.000  -0.006  -0.021  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001  -0.000  -0.000   0.002
 -0.000  -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.001  -0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005  -0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000   0.000  -0.013  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.990  16.007 -16.327  -0.000  -0.052   0.002  -0.000  -0.044
 16.007   3.756  -6.480   0.000   0.012  -0.000   0.000   0.009
-16.327  -6.480  15.929   0.000   0.012   0.000   0.000   0.006
 -0.000   0.000   0.000 -73.162   0.000   0.000 -63.795   0.000
 -0.052   0.012   0.012   0.000 -73.128  -0.000   0.000 -63.767
  0.002  -0.000   0.000   0.000  -0.000 -73.162  -0.000  -0.000
 -0.000   0.000   0.000 -63.795   0.000  -0.000 -55.676   0.000
 -0.044   0.009   0.006   0.000 -63.767  -0.000   0.000 -55.653
  0.001  -0.000   0.000  -0.000  -0.000 -63.795  -0.000  -0.000
  0.000  -0.000  -0.001   8.610  -0.001   0.001   5.047  -0.001
 -0.038  -0.004  -0.022  -0.001   8.632   0.000  -0.001   5.068
  0.001  -0.000   0.001   0.001   0.000   8.608   0.001   0.000
  0.000  -0.000   0.000  -0.003  -0.000   0.013  -0.003  -0.000
  0.000   0.001  -0.001  -0.050  -0.000  -0.000  -0.045  -0.000
  0.021  -0.006   0.005   0.000  -0.080  -0.001   0.000  -0.072
 -0.000  -0.000   0.000  -0.000   0.001  -0.050  -0.000   0.001
 -0.000   0.000  -0.001   0.014   0.000   0.006   0.013   0.000
 -0.001   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000
  0.000  -0.000  -0.001   0.043   0.000   0.000   0.036   0.000
 -0.024   0.004   0.014  -0.000   0.053   0.001  -0.000   0.047
  0.000   0.000   0.000   0.000  -0.001   0.043   0.000  -0.001
  0.001  -0.000  -0.001  -0.001  -0.000  -0.002  -0.003  -0.000
  0.001   0.001  -0.000   0.002  -0.000  -0.008   0.003   0.000
 -0.001  -0.001   0.000  -0.011   0.000  -0.000  -0.010   0.000
  0.024   0.003  -0.002  -0.000  -0.004  -0.000  -0.000   0.003
  0.000   0.000  -0.000  -0.000   0.001  -0.011   0.000   0.001
 -0.002  -0.001   0.000  -0.008  -0.000  -0.001  -0.011  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.000   0.003   0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.000  -0.013  -0.000   0.001  -0.010
 -0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.004  -0.002  -0.000   0.001  -0.001  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000  -0.002   0.000  -0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000
  0.007   1.038  -0.001   0.002   0.280   0.002  -0.002  -0.299  -0.002   0.000   0.009   0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000   2.185   0.004  -0.001  -0.221  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.000  -0.004  -0.210   0.000   0.000   0.007  -0.000  -0.001   0.000  -0.084   0.001
  0.000   0.002   0.000  -0.001  -0.000   2.191   0.001   0.000  -0.226  -0.000  -0.000   0.007   0.127  -0.001  -0.000   0.097
 -0.000  -0.002   0.000  -0.221  -0.004   0.001   0.264   0.005  -0.002  -0.007  -0.000   0.000   0.042  -0.102   0.001   0.000
  0.002  -0.299   0.001  -0.004  -0.210   0.000   0.005   0.251  -0.001  -0.000  -0.007   0.000   0.001  -0.000   0.093  -0.001
 -0.000  -0.002  -0.000   0.001   0.000  -0.226  -0.002  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
 -0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.001   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.004  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.002
  0.000   0.002  -0.000  -0.039  -0.001   0.127   0.042   0.001  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.102  -0.000   0.001   0.002  -0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.093   0.000  -0.000  -0.004   0.000   0.000   0.000   1.999   0.000
  0.000   0.001  -0.000  -0.000   0.001   0.097   0.000  -0.001  -0.105  -0.000  -0.000   0.002  -0.000   0.000   0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.044   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.002   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005  -0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.006  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.005
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.004   0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005  -0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.003   0.000   0.000  -0.003   0.000  -0.000   0.000   0.002   0.000   0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.353   0.000  -0.006  -0.384  -0.000   0.000   0.011  -0.000  -0.002   0.002  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.010   0.074  -0.001  -0.000
 -0.000   0.353  -0.000   0.002   0.133   0.000  -0.002  -0.147  -0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.024   0.000  -0.000  -0.030   0.000   0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.011  -0.080   0.001   0.000
  0.000  -0.384   0.001  -0.002  -0.147  -0.000   0.003   0.163   0.000  -0.000  -0.004   0.000   0.000  -0.001  -0.036   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.030  -0.000   0.000   0.037   0.000  -0.000  -0.001  -0.029   0.000  -0.000  -0.080
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004   0.000  -0.000  -0.004  -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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.010  -0.000   0.027   0.011   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.074   0.000   0.000  -0.080  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.001   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003   0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000  -0.000  -0.002  -0.000   0.000   0.003   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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2510: real time      0.2517
    STRESS:  cpu time      2.6354: real time      2.6436
    FORCOR:  cpu time      0.4114: real time      0.4127
    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   731.15562   731.15562   731.15562
  Ewald     678.45654   687.89427 -2958.03829     0.16008   -13.27656    -3.98486
  Hartree 21287.65231 21298.60527 18014.13302    -0.78304   -12.15824    -3.92966
  E(xc)   -4262.99459 -4262.98627 -4262.61475     0.01123     0.00475    -0.00130
  Local  -38096.70360-38117.50952-31194.00283     0.61339    25.49650     7.95738
  n-local  1639.92102  1639.94718  1639.41338     0.01464    -0.02810     0.04210
  augment  4108.42171  4108.45627  4109.85108     0.03745    -0.02194    -0.03229
  Kinetic 13913.99406 13914.33739 13919.99701    -0.03305    -0.02243    -0.02146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09693    -0.09980    -0.10576     0.02070    -0.00602     0.02989
  in kB      -0.06344    -0.06532    -0.06922     0.01355    -0.00394     0.01957
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.91
      direct lattice vectors                 reciprocal lattice vectors
    13.782429742 -0.000145549  0.000089586     0.072556590  0.041891945  0.000001578
    -6.891667929 11.936326296 -0.000750774     0.000000885  0.083778382  0.000005879
     0.000279116 -0.001044095 14.879980657    -0.000000437  0.000003975  0.067204389

  length of vectors
    13.782429743 13.782995787 14.879980696     0.083781822  0.083778382  0.067204389


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.396E+01 0.265E+01 -.180E+03   0.403E+01 -.275E+01 0.168E+03   0.126E+00 0.555E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.411E+00 0.647E+00 -.798E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.835E+00 0.134E-01 -.831E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.390E+00 -.747E+00 -.798E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.786E+02 0.122E+03   0.497E+00 0.139E+00 0.336E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.412E+00 0.339E+00 0.385E+00
   0.181E+03 0.157E+03 -.123E+03   -.180E+03 -.157E+03 0.123E+03   -.137E+00 -.557E+00 0.357E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.374E+00 -.792E+00 -.764E+00
   -.169E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.448E+00 0.645E+00 -.768E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.541E+00 0.689E+00 0.533E+00
   0.412E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.343E+00 -.871E+00 0.530E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.755E+00 0.704E-01 0.403E+00
   -.348E+03 0.331E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.612E-01 0.589E+00 0.577E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.830E+00 -.458E-01 -.691E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.934E+00 0.278E-01 0.506E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.494E+00 0.587E+00 0.465E+00
   0.193E+03 0.128E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.281E+00 -.715E+00 0.416E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.539E+00 -.319E+00 0.665E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.556E+00 -.252E+00 0.609E+00
   -.276E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.152E+00 0.200E+00 0.214E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.182E+00 0.187E+00 0.292E+00
   0.101E+03 0.421E+02 -.925E+02   -.101E+03 -.422E+02 0.922E+02   -.261E+00 0.536E-01 0.301E+00
   0.168E+03 0.142E+03 -.106E+03   -.168E+03 -.143E+03 0.105E+03   0.443E+00 0.473E+00 0.396E+00
   0.111E+03 0.325E+02 -.662E+02   -.111E+03 -.325E+02 0.660E+02   -.247E+00 0.296E-01 0.218E+00
   0.395E+02 -.217E+03 -.106E+03   -.397E+02 0.217E+03 0.106E+03   0.188E+00 -.640E+00 0.429E+00
   0.777E+02 -.862E+02 0.666E+02   -.776E+02 0.860E+02 -.662E+02   -.112E+00 0.267E+00 -.371E+00
   0.144E+03 -.746E+02 0.127E+03   -.144E+03 0.743E+02 -.127E+03   -.129E+00 0.322E+00 0.124E+00
   -.867E+02 0.662E+02 -.924E+02   0.866E+02 -.659E+02 0.921E+02   0.694E-01 -.227E+00 0.306E+00
   -.207E+03 0.737E+02 -.106E+03   0.207E+03 -.739E+02 0.106E+03   -.631E+00 0.185E+00 0.426E+00
   -.836E+02 0.800E+02 -.663E+02   0.836E+02 -.798E+02 0.661E+02   0.100E+00 -.208E+00 0.220E+00
   0.365E+02 0.111E+03 0.664E+02   -.363E+02 -.111E+03 -.660E+02   -.197E+00 -.238E+00 -.377E+00
   -.114E+03 -.238E+02 0.657E+02   0.114E+03 0.239E+02 -.654E+02   0.295E+00 -.539E-01 -.357E+00
   -.732E+01 0.162E+03 0.127E+03   0.751E+01 -.162E+03 -.127E+03   -.191E+00 -.268E+00 0.106E+00
   0.149E+02 0.110E+03 0.819E+02   -.148E+02 -.110E+03 -.815E+02   -.162E+00 -.239E+00 -.427E+00
   -.137E+03 -.874E+02 0.127E+03   0.136E+03 0.874E+02 -.127E+03   0.317E+00 -.243E-01 0.103E+00
   0.877E+02 -.678E+02 0.818E+02   -.876E+02 0.675E+02 -.814E+02   -.109E+00 0.249E+00 -.414E+00
   -.103E+03 -.424E+02 0.818E+02   0.103E+03 0.425E+02 -.814E+02   0.273E+00 -.231E-01 -.435E+00
   -.160E+03 0.155E+02 -.199E+03   0.163E+03 -.412E+02 0.211E+03   -.325E+01 0.258E+02 -.124E+02
   -.148E+03 0.111E+02 -.219E+03   0.152E+03 -.373E+02 0.231E+03   -.389E+01 0.263E+02 -.114E+02
   0.643E+02 -.134E+03 -.220E+03   -.435E+02 0.151E+03 0.231E+03   -.209E+02 -.166E+02 -.114E+02
   -.104E+03 -.136E+03 0.201E+03   0.129E+03 0.126E+03 -.214E+03   -.244E+02 0.985E+01 0.124E+02
   0.170E+03 -.213E+02 0.201E+03   -.173E+03 0.472E+02 -.214E+03   0.351E+01 -.259E+02 0.125E+02
   0.723E+02 0.804E+02 -.327E+03   -.519E+02 -.664E+02 0.342E+03   -.205E+02 -.141E+02 -.153E+02
   -.847E+02 -.123E+03 0.212E+03   0.109E+03 0.113E+03 -.224E+03   -.247E+02 0.971E+01 0.118E+02
   0.662E+02 -.146E+03 -.199E+03   -.456E+02 0.162E+03 0.211E+03   -.207E+02 -.158E+02 -.124E+02
   0.149E+03 -.114E+02 0.212E+03   -.153E+03 0.376E+02 -.224E+03   0.396E+01 -.263E+02 0.118E+02
   0.835E+02 0.319E+02 0.307E+03   -.851E+02 -.663E+01 -.321E+03   0.169E+01 -.253E+02 0.141E+02
   0.348E+02 -.105E+03 -.328E+03   -.327E+02 0.805E+02 0.343E+03   -.213E+01 0.248E+02 -.152E+02
   -.145E+02 -.879E+02 0.308E+03   0.372E+02 0.767E+02 -.322E+03   -.228E+02 0.112E+02 0.141E+02
   0.839E+02 0.123E+03 -.219E+03   -.109E+03 -.113E+03 0.230E+03   0.248E+02 -.979E+01 -.114E+02
   -.665E+02 0.156E+03 0.201E+03   0.458E+02 -.172E+03 -.214E+03   0.207E+02 0.156E+02 0.126E+02
   -.106E+03 0.233E+02 -.329E+03   0.832E+02 -.128E+02 0.344E+03   0.227E+02 -.105E+02 -.152E+02
   -.646E+02 0.134E+03 0.211E+03   0.439E+02 -.150E+03 -.223E+03   0.208E+02 0.165E+02 0.117E+02
   0.933E+02 0.130E+03 -.199E+03   -.117E+03 -.120E+03 0.211E+03   0.240E+02 -.101E+02 -.123E+02
   -.696E+02 0.552E+02 0.306E+03   0.485E+02 -.691E+02 -.320E+03   0.211E+02 0.140E+02 0.139E+02
   -.250E+03 -.255E+03 0.333E+02   0.248E+03 0.282E+03 -.190E+02   0.226E+01 -.272E+02 -.144E+02
   -.208E+03 -.243E+03 0.910E+01   0.205E+03 0.269E+03 0.462E+01   0.327E+01 -.265E+02 -.138E+02
   0.314E+03 -.595E+02 0.861E+01   -.335E+03 0.435E+02 0.514E+01   0.213E+02 0.160E+02 -.138E+02
   -.176E+03 0.311E+03 0.141E+01   0.202E+03 -.321E+03 0.111E+02   -.259E+02 0.107E+02 -.126E+02
   -.182E+03 -.310E+03 0.144E+01   0.178E+03 0.338E+03 0.112E+02   0.361E+01 -.279E+02 -.126E+02
   0.361E+03 -.260E+01 0.196E+01   -.383E+03 -.144E+02 0.105E+02   0.226E+02 0.171E+02 -.126E+02
   -.106E+03 0.302E+03 0.873E+01   0.130E+03 -.312E+03 0.500E+01   -.245E+02 0.104E+02 -.138E+02
   0.345E+03 -.889E+02 0.341E+02   -.367E+03 0.734E+02 -.198E+02   0.223E+02 0.156E+02 -.143E+02
   -.953E+02 0.344E+03 0.334E+02   0.120E+03 -.355E+03 -.191E+02   -.246E+02 0.116E+02 -.144E+02
   0.802E+02 -.358E+03 -.312E+02   -.104E+03 0.369E+03 0.171E+02   0.244E+02 -.111E+02 0.142E+02
   -.315E+03 0.600E+02 -.232E+02   0.336E+03 -.442E+02 0.958E+01   -.213E+02 -.159E+02 0.136E+02
   0.156E+03 -.320E+03 0.285E+01   -.182E+03 0.332E+03 -.149E+02   0.262E+02 -.120E+02 0.121E+02
   0.105E+03 -.302E+03 -.234E+02   -.130E+03 0.313E+03 0.977E+01   0.244E+02 -.105E+02 0.136E+02
   -.355E+03 0.259E+02 0.342E+01   0.379E+03 -.929E+01 -.155E+02   -.234E+02 -.167E+02 0.122E+02
   -.354E+03 0.109E+03 -.318E+02   0.377E+03 -.930E+02 0.178E+02   -.223E+02 -.156E+02 0.141E+02
   0.270E+03 0.250E+03 -.321E+02   -.268E+03 -.277E+03 0.181E+02   -.262E+01 0.268E+02 0.141E+02
   0.209E+03 0.242E+03 -.230E+02   -.206E+03 -.269E+03 0.939E+01   -.312E+01 0.264E+02 0.137E+02
   0.200E+03 0.295E+03 0.368E+01   -.197E+03 -.323E+03 -.158E+02   -.270E+01 0.286E+02 0.122E+02
   0.609E+02 -.163E+03 -.270E+03   -.396E+02 0.169E+03 0.289E+03   -.213E+02 -.587E+01 -.183E+02
   0.605E+02 -.164E+03 -.301E+03   -.394E+02 0.170E+03 0.320E+03   -.212E+02 -.662E+01 -.192E+02
   0.111E+03 0.134E+03 -.301E+03   -.127E+03 -.119E+03 0.320E+03   0.163E+02 -.151E+02 -.191E+02
   -.592E+02 0.169E+03 0.273E+03   0.379E+02 -.175E+03 -.291E+03   0.213E+02 0.637E+01 0.184E+02
   -.113E+03 -.134E+03 0.272E+03   0.129E+03 0.119E+03 -.290E+03   -.159E+02 0.155E+02 0.183E+02
   0.255E+03 0.218E+03 -.351E+03   -.272E+03 -.203E+03 0.371E+03   0.170E+02 -.150E+02 -.198E+02
   -.601E+02 0.166E+03 0.287E+03   0.390E+02 -.173E+03 -.306E+03   0.212E+02 0.669E+01 0.190E+02
   0.110E+03 0.134E+03 -.271E+03   -.126E+03 -.118E+03 0.289E+03   0.157E+02 -.156E+02 -.184E+02
   -.113E+03 -.135E+03 0.287E+03   0.130E+03 0.120E+03 -.305E+03   -.164E+02 0.150E+02 0.190E+02
   -.166E+03 -.164E+03 0.359E+03   0.181E+03 0.149E+03 -.379E+03   -.159E+02 0.155E+02 0.198E+02
   0.608E+02 -.333E+03 -.348E+03   -.394E+02 0.340E+03 0.367E+03   -.215E+02 -.772E+01 -.196E+02
   -.600E+02 0.226E+03 0.358E+03   0.387E+02 -.232E+03 -.378E+03   0.213E+02 0.612E+01 0.198E+02
   0.174E+03 -.311E+02 0.273E+03   -.169E+03 0.527E+02 -.292E+03   -.520E+01 -.216E+02 0.184E+02
   -.172E+03 0.293E+02 -.301E+03   0.167E+03 -.509E+02 0.320E+03   0.493E+01 0.217E+02 -.191E+02
   0.226E+03 -.612E+02 0.359E+03   -.220E+03 0.826E+02 -.379E+03   -.535E+01 -.215E+02 0.198E+02
   0.174E+03 -.307E+02 0.287E+03   -.169E+03 0.523E+02 -.306E+03   -.477E+01 -.217E+02 0.191E+02
   -.171E+03 0.286E+02 -.271E+03   0.166E+03 -.500E+02 0.289E+03   0.563E+01 0.214E+02 -.184E+02
   -.317E+03 0.112E+03 -.348E+03   0.313E+03 -.134E+03 0.368E+03   0.415E+01 0.224E+02 -.197E+02
   0.152E+03 -.300E+03 -.561E+02   -.162E+03 0.318E+03 0.359E+02   0.107E+02 -.182E+02 0.203E+02
   0.163E+03 -.291E+03 -.920E+02   -.173E+03 0.310E+03 0.719E+02   0.101E+02 -.190E+02 0.201E+02
   0.171E+03 0.286E+03 -.917E+02   -.182E+03 -.305E+03 0.717E+02   0.113E+02 0.183E+02 0.200E+02
   -.333E+03 0.435E+01 -.918E+02   0.355E+03 -.498E+01 0.718E+02   -.215E+02 0.632E+00 0.200E+02
   0.225E+03 0.371E+03 -.405E+02   -.234E+03 -.388E+03 0.193E+02   0.884E+01 0.171E+02 0.213E+02
   0.185E+03 0.281E+03 -.563E+02   -.195E+03 -.299E+03 0.361E+02   0.105E+02 0.183E+02 0.203E+02
   -.336E+03 0.195E+02 -.563E+02   0.357E+03 -.194E+02 0.361E+02   -.212E+02 -.885E-01 0.203E+02
   -.434E+03 0.814E+01 -.406E+02   0.453E+03 -.706E+01 0.194E+02   -.193E+02 -.108E+01 0.213E+02
   0.210E+03 -.381E+03 -.403E+02   -.221E+03 0.397E+03 0.191E+02   0.106E+02 -.163E+02 0.213E+02
   0.332E+03 -.247E+02 0.474E+02   -.354E+03 0.244E+02 -.271E+02   0.215E+02 0.244E+00 -.203E+02
   -.145E+03 0.300E+03 0.470E+02   0.156E+03 -.318E+03 -.267E+02   -.110E+02 0.183E+02 -.204E+02
   0.429E+03 -.195E+02 0.104E+03   -.449E+03 0.202E+02 -.847E+02   0.197E+02 -.741E+00 -.199E+02
   0.335E+03 -.894E+01 0.811E+02   -.356E+03 0.937E+01 -.607E+02   0.213E+02 -.433E+00 -.204E+02
   -.160E+03 0.295E+03 0.810E+02   0.171E+03 -.313E+03 -.606E+02   -.104E+02 0.186E+02 -.204E+02
   -.197E+03 0.380E+03 0.104E+03   0.207E+03 -.398E+03 -.844E+02   -.926E+01 0.174E+02 -.199E+02
   -.187E+03 -.275E+03 0.468E+02   0.198E+03 0.294E+03 -.264E+02   -.104E+02 -.186E+02 -.204E+02
   -.176E+03 -.287E+03 0.810E+02   0.187E+03 0.305E+03 -.606E+02   -.111E+02 -.184E+02 -.204E+02
   -.233E+03 -.361E+03 0.104E+03   0.243E+03 0.378E+03 -.847E+02   -.107E+02 -.167E+02 -.199E+02
 -----------------------------------------------------------------------------------------------
   0.677E+00 0.155E+01 -.119E+02   -.199E-12 -.108E-11 -.540E-12   -.580E+00 -.180E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88614      3.98180      5.88836         0.201860     -0.039766     -0.032902
     -3.74867     11.90271     13.36410        -0.003001      0.003083     -0.004910
     -1.54172      2.73866     13.36389        -0.003119     -0.000858     -0.005409
      5.29180      9.23160     13.36380        -0.000252     -0.001186     -0.002572
      8.43733      9.19537      1.54688        -0.000102     -0.006116      0.003461
      1.60173      2.71043      1.54830         0.006365      0.005243      0.006970
     10.63632      0.03283      1.54866        -0.006357      0.000468      0.007548
     -1.59762      5.25389      8.39845         0.001480      0.011588      0.002785
      3.14185      7.92437      8.39831        -0.011083     -0.001804      0.004253
     10.01736      3.94538      3.43208        -0.000623      0.002896     -0.004313
      5.29934      1.28851      3.43252        -0.003297     -0.000366     -0.005000
      1.54535      5.21781     11.45340         0.005976     -0.003917      0.014018
      8.43285      1.24396      6.49209        -0.008813     -0.002544     -0.013120
     -1.54194     10.69716      8.39788         0.011130     -0.007814      0.005711
      5.35739      6.70379      3.43160        -0.004063     -0.000081     -0.002159
      1.60047     10.66585     11.45548        -0.005767      0.009744      0.020128
     -3.14199      7.99163     11.45291        -0.001185     -0.000201      0.010657
      8.48997      6.68035      6.49080        -0.001399      0.001710     -0.014297
      3.75948      4.01306      6.48978         0.000206      0.001808     -0.003678
     -1.54129      2.74416      1.62646        -0.004470      0.005127      0.009153
     -1.53076     10.69876     11.53296        -0.000721      0.001569      0.001355
     -1.60347      5.26365     11.53408        -0.001377      0.002004      0.000815
      5.28405      1.28483      6.59542        -0.003788      0.008942      0.001942
      5.28724      9.23160      1.62621        -0.004345     -0.007962      0.011177
      5.36398      6.72414      6.59147         0.003508      0.000315     -0.000993
     -3.13892      7.99491      8.31450         0.004598     -0.001494      0.001331
      3.75087      4.02729      3.33782        -0.010435      0.001550     -0.004309
      3.13704      7.91589     11.53296        -0.003284      0.000607      0.002743
     10.02602      3.93414      6.59386        -0.010533     -0.001806      0.000243
     -3.74531     11.90036      1.62603         0.006442      0.003389      0.010058
      1.54260      5.21506      8.31378        -0.006200      0.005039      0.000664
      1.60656     10.66591      8.31552        -0.002408     -0.006330      0.005987
      8.42113      1.23394      3.33908         0.007595     -0.011575     -0.015147
      8.42510      9.19773     13.28682        -0.006070     -0.002337     -0.001419
      8.50662      6.67774      3.33866        -0.000313      0.011304     -0.010422
     10.64704      0.04229     13.28805         0.003231      0.003442      0.000814
      1.60686      2.69809     13.28954         0.000997     -0.003502     -0.003321
     11.78305      1.30286      1.86883        -0.004013     -0.002457      0.002267
     -1.97397      9.24945     11.75079        -0.001398     -0.001159      0.001463
     -0.12689      5.60425     11.75197        -0.002132      0.001906      0.001311
     -2.11127      6.88515      8.07594        -0.002530     -0.002875      0.001771
      1.99200      6.65910      8.07298         0.001941      0.001596      0.000930
      6.76138      1.61906      6.89361        -0.000634     -0.004800     -0.000332
      4.78863     10.87152     13.05879        -0.000429      0.000162      0.000680
      6.76477      9.55523      1.86659        -0.001057     -0.000087      0.000580
     -4.91562     10.64642     13.05812        -0.001758      0.003760     -0.000652
      8.91354      2.65393      3.06298        -0.004783     -0.000613     -0.000396
      4.92390      5.27340      6.88777        -0.005160     -0.003134      0.004132
      4.73389      2.89078      3.06100         0.000779     -0.002176     -0.000613
      2.10347      9.02424     11.75093        -0.001742     -0.002365      0.002476
      0.13011     10.34142      8.07072        -0.010325      0.004495      0.002115
      8.98913      5.03989      6.89056         0.002383      0.002378      0.003828
      0.13112      2.35787     13.06171        -0.004039     -0.000755     -0.000172
      2.12737      1.08198      1.86726        -0.002222      0.001347      0.000747
      7.02950      6.39625      3.06602        -0.000909     -0.000994      0.000133
     11.47210      3.70853      2.51707        -0.004354     -0.005655     -0.000779
     -2.32453     11.64644     12.41707        -0.002643     -0.000283      0.000891
     -2.02801      4.10281     12.41850         0.000137     -0.002322      0.002294
     11.26800      4.13984      7.44320         0.002086     -0.006669     -0.001838
      4.56658      7.69709      7.44236         0.003432      0.006376     -0.002782
      4.83272      0.10834      7.44318        -0.010052      0.003468     -0.002844
      4.35426      8.12911     12.41778        -0.003077      0.001654      0.001215
      4.83753      8.08210      2.51537         0.004398      0.004658     -0.002633
      4.36606      0.14853      2.51723        -0.008193      0.004135     -0.002865
     -4.35498      7.79841      7.42216        -0.002194      0.004351     -0.000766
      2.03274      3.85776     12.40195        -0.003365      0.005357     -0.003135
      2.49406      3.84915      2.49809         0.000439     -0.004735      0.000615
      2.53698     11.76714     12.40205        -0.010220     -0.005061     -0.005524
      8.97924      7.85403      2.49620        -0.008896     -0.003680      0.002393
      2.05374     11.81492      7.42441         0.001782     -0.000103     -0.001956
      2.32152      4.25908      7.42281        -0.003815     -0.003592     -0.000842
     -4.56468      8.24976     12.39990         0.001096      0.000311     -0.001771
      9.20303      0.23596      2.49668         0.000260      0.007208     -0.000014
     -0.06583      2.85044      1.97907        -0.001592      0.005026      0.003748
     -0.06118     10.82226     11.90467         0.000161      0.001463      0.001607
     -2.44503      6.47529     11.90404        -0.002974      0.001721      0.000734
      0.06753      5.09806      7.96154         0.000439      0.006851      0.001195
      2.43834      9.44188      7.96494        -0.007556     -0.002002      0.002377
      4.43716      2.49214      6.97611         0.004068      0.003560     -0.001824
      6.95473      9.07210     12.91676        -0.000791     -0.000233      0.001251
      4.45859     10.45627      1.98105        -0.007383     -0.000217      0.003397
      2.44968      1.48670     12.91954        -0.002859      0.002414      0.001633
      9.33167      5.45947      2.95624         0.004420     -0.001410     -0.001788
      6.83267      6.86344      6.96955        -0.006235     -0.004062     -0.002395
      6.95334      1.12592      2.95889        -0.004597     -0.004053     -0.001560
     -2.50294      9.33024      7.96137         0.002622     -0.003458      0.001378
      2.50940      6.58089     11.90293        -0.001271     -0.000495      0.001733
      4.39094      5.35243      2.95629        -0.006108      0.005764     -0.000836
     11.27292      1.37804     12.91568        -0.002019      0.000957      0.001409
     -4.39129     10.57014      1.97983         0.000594     -0.004507      0.003135
      9.41289      2.59275      6.97270        -0.003041      0.006840     -0.003277
     -1.77067      3.12764      0.16354        -0.004094      0.004304     -0.000044
     -1.74994     11.09801     10.07341        -0.000941     -0.000875     -0.001308
     -1.83935      4.87326     10.07438        -0.000932      0.002361      0.000085
      3.59389      7.90647     10.07370        -0.002863      0.000321     -0.002469
      5.10593      0.92685      5.12468        -0.001711      0.000783     -0.004053
      5.06814      8.84285      0.16325        -0.003812     -0.003612     -0.001922
     -3.29800     11.90573      0.16333         0.002214      0.000226      0.000021
     10.42790      3.96329      5.12403        -0.002762     -0.000003     -0.002994
      5.13664      7.05764      5.12206        -0.003430      0.000182     -0.001641
     -3.59357      7.98560      9.77362        -0.001551      0.001329     -0.002090
      1.77750      4.82909      9.77402        -0.002331      0.000346     -0.001452
      3.34109      4.03680      4.81271        -0.002573      0.000326     -0.000196
     10.19468      0.04646     14.74707        -0.004170      0.000015     -0.001871
      8.64953      8.80384     14.74561        -0.001524     -0.001330      0.000420
      8.61985      0.87298      4.81326        -0.002198     -0.000276      0.009439
      1.82237     11.06174      9.77593        -0.001270     -0.000490     -0.005446
      1.83743      3.08995     14.74786        -0.000223      0.001770      0.000404
      8.72425      7.02847      4.81292        -0.000883      0.000646      0.005433
 -----------------------------------------------------------------------------------
    total drift:                                0.096723     -0.248197     -0.187415


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97505075 eV

  energy  without entropy=    -1002.97505075  energy(sigma->0) =    -1002.97505075
 
 d Force = 0.4517797E-04[-0.101E-03, 0.192E-03]  d Energy = 0.4395824E-04 0.122E-05
 d Force = 0.6439929E+00[ 0.644E+00, 0.644E+00]  d Ewald  = 0.6628789E+00-0.189E-01


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


    POTLOK:  cpu time      2.1399: real time      2.1461


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


 stress matrix after NEB project (eV)
     -0.09693      0.02051      0.02989
      0.02070     -0.09980     -0.00603
      0.02987     -0.00602     -0.10576
  FORCES: max atom, RMS     0.208354    0.021375
  FORCE total and by dimension    0.223163    0.201860
  Stress total and by dimension    0.182337    0.105756
 Conjugate gradient step on ions:
 trial-energy change:   -0.000044  1 .order   -0.000049   -0.000197    0.000099
  (g-gl).g = 0.311E-03      g.g   = 0.378E-03  gl.gl    = 0.351E-03
 g(Force)  = 0.345E-03   g(Stress)= 0.332E-04 ortho     = 0.673E-04
 gamma     =   0.88747
 trial     =   0.44972
 opt step  =   0.29898  (harmonic =   0.29898) maximal distance =0.00024359
 next E    = -1002.975072   (d E  =  -0.00007)


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


    WAVPRE:  cpu time      0.0167: real time      0.0170
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      42202.20 KBytes
  max/ min on nodes  :       1548.86        907.77

    ORTHCH:  cpu time      0.1554: real time      0.1558
    POTLOK:  cpu time      2.2067: real time      2.2132
    EDDIAG:  cpu time      0.4600: real time      0.4614
    CHARGE:  cpu time      0.1477: real time      0.1481
     LOOP+:  cpu time     95.1541: real time     95.4588


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




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


    POTLOK:  cpu time      0.4525: real time      0.4541
    SETDIJ:  cpu time      1.6799: real time      1.6846
    TRIAL :  cpu time      1.7258: real time      1.7317
    CORREC:  cpu time      2.9545: real time      2.9636
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      6.9623: real time      6.9841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2972296E-03  (-0.6390428E-04)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2334853 magnetization      -0.0490525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15051682
  Ewald energy   TEWEN  =     -1591.16049880
  -Hartree energ DENC   =    -60600.35123464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85525318
  PAW double counting   =     78880.02582119   -84543.90531531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.00633029
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97474556 eV

  energy without entropy =    -1002.97474556  energy(sigma->0) =    -1002.97474556


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




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


    POTLOK:  cpu time      0.4443: real time      0.4457
    SETDIJ:  cpu time      1.6733: real time      1.6780
    TRIAL :  cpu time      1.7581: real time      1.7643
    CORREC:  cpu time      2.9802: real time      2.9908
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.0017: real time      7.0257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5997543E-04  (-0.1153611E-03)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2305797 magnetization      -0.0490158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15051682
  Ewald energy   TEWEN  =     -1591.16049880
  -Hartree energ DENC   =    -60600.37162310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85596460
  PAW double counting   =     78880.03972298   -84543.91466047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.99126987
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97480553 eV

  energy without entropy =    -1002.97480553  energy(sigma->0) =    -1002.97480553


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




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


    POTLOK:  cpu time      0.4703: real time      0.4720
    SETDIJ:  cpu time      1.6740: real time      1.6808
    TRIAL :  cpu time      1.7387: real time      1.7432
    CORREC:  cpu time      2.9450: real time      2.9559
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      6.9724: real time      6.9972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285847E-03  (-0.4199004E-04)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2309710 magnetization      -0.0490176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15051682
  Ewald energy   TEWEN  =     -1591.16049880
  -Hartree energ DENC   =    -60600.48356691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85868433
  PAW double counting   =     78879.98895132   -84543.71073980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.03532339
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97493412 eV

  energy without entropy =    -1002.97493412  energy(sigma->0) =    -1002.97493412


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




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


    POTLOK:  cpu time      0.4441: real time      0.4458
    SETDIJ:  cpu time      1.6832: real time      1.6877
    TRIAL :  cpu time      1.7239: real time      1.7297
    CORREC:  cpu time      2.9563: real time      2.9655
    CHARGE:  cpu time      0.1427: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      6.9511: real time      6.9731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4598845E-04  (-0.3607772E-04)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2325369 magnetization      -0.0490476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15051682
  Ewald energy   TEWEN  =     -1591.16049880
  -Hartree energ DENC   =    -60600.55976754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.86086285
  PAW double counting   =     78880.01015049   -84543.75725643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.93602980
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97498011 eV

  energy without entropy =    -1002.97498011  energy(sigma->0) =    -1002.97498011


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




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


    POTLOK:  cpu time      0.4474: real time      0.4488
    SETDIJ:  cpu time      1.6761: real time      1.6809
    TRIAL :  cpu time      1.7376: real time      1.7433
    CORREC:  cpu time      2.9459: real time      2.9550
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      6.9508: real time      6.9725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4575124E-04  (-0.2545999E-04)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2351252 magnetization      -0.0490609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15051682
  Ewald energy   TEWEN  =     -1591.16049880
  -Hartree energ DENC   =    -60600.55364155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85923131
  PAW double counting   =     78879.90186515   -84543.70643753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.88310355
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97502586 eV

  energy without entropy =    -1002.97502586  energy(sigma->0) =    -1002.97502586


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




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


    POTLOK:  cpu time      0.4459: real time      0.4474
    SETDIJ:  cpu time      1.6724: real time      1.6772
    TRIAL :  cpu time      1.8406: real time      1.8469
    CORREC:  cpu time      3.0194: real time      3.0284
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.1219: real time      7.1443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3356936E-04  (-0.1207592E-04)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2354894 magnetization      -0.0490476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15051682
  Ewald energy   TEWEN  =     -1591.16049880
  -Hartree energ DENC   =    -60600.60905229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85957092
  PAW double counting   =     78879.83507641   -84543.75970315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.70801165
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97505943 eV

  energy without entropy =    -1002.97505943  energy(sigma->0) =    -1002.97505943


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




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


    POTLOK:  cpu time      0.4444: real time      0.4459
    SETDIJ:  cpu time      1.6857: real time      1.6903
    TRIAL :  cpu time      1.7901: real time      1.7963
    CORREC:  cpu time      3.0096: real time      3.0187
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.0741: real time      7.0963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1727538E-04  (-0.2159318E-05)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2350009 magnetization      -0.0490402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15051682
  Ewald energy   TEWEN  =     -1591.16049880
  -Hartree energ DENC   =    -60600.63498567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85996296
  PAW double counting   =     78879.82189654   -84543.76553380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.66347706
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97507670 eV

  energy without entropy =    -1002.97507670  energy(sigma->0) =    -1002.97507670


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4443: real time      0.4459
    SETDIJ:  cpu time      1.6710: real time      1.6758
    TRIAL :  cpu time      1.7329: real time      1.7385
    CORREC:  cpu time      2.9404: real time      2.9494
    EDDIAG:  cpu time      0.4537: real time      0.4554
    CHARGE:  cpu time      0.1423: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3854: real time      7.4090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5143957E-06  (-0.1975882E-05)
 number of electron     738.9999674 magnetization       1.0000000
 augmentation part      143.2343413 magnetization      -0.0490322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.15051682
  Ewald energy   TEWEN  =     -1591.16049880
  -Hartree energ DENC   =    -60600.62838992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85972177
  PAW double counting   =     78879.81727969   -84543.73694047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.69380758
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97507619 eV

  energy without entropy =    -1002.97507619  energy(sigma->0) =    -1002.97507619


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


  average scaling for gradient   0.5447


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5087       2-105.7672       3-105.7680       4-105.7691       5-105.7180
       6-105.7175       7-105.7174       8-105.8195       9-105.8150      10-105.7584
      11-105.7593      12-105.7944      13-105.9056      14-105.8118      15-105.7608
      16-105.7951      17-105.7950      18-105.9121      19-105.9131      20 -84.8743
      21 -84.9512      22 -84.9511      23 -85.0947      24 -84.8760      25 -85.1019
      26 -84.9707      27 -84.8815      28 -84.9497      29 -85.0992      30 -84.8753
      31 -84.9687      32 -84.9641      33 -84.8802      34 -84.9191      35 -84.8791
      36 -84.9181      37 -84.9164      38-125.1806      39-125.2564      40-125.2568
      41-125.2761      42-125.2733      43-125.5260      44-125.2220      45-125.1835
      46-125.2234      47-125.1638      48-125.5355      49-125.1626      50-125.2571
      51-125.2680      52-125.5334      53-125.2214      54-125.1830      55-125.1620
      56-125.0869      57-125.1838      58-125.1848      59-125.2766      60-125.2745
      61-125.2662      62-125.1844      63-125.0883      64-125.0891      65-125.2073
      66-125.1656      67-125.0794      68-125.1682      69-125.0806      70-125.1992
      71-125.2020      72-125.1673      73-125.0792      74-125.1270      75-125.2059
      76-125.2049      77-125.2283      78-125.2244      79-125.3450      80-125.1738
      81-125.1286      82-125.1702      83-125.1263      84-125.3509      85-125.1310
      86-125.2327      87-125.2004      88-125.1346      89-125.1739      90-125.1257
      91-125.3425      92-125.1670      93-125.2427      94-125.2400      95-125.2391
      96-125.3285      97-125.1705      98-125.1688      99-125.3295     100-125.3327
     101-125.2464     102-125.2419     103-125.2411     104-125.1881     105-125.1881
     106-125.2372     107-125.2390     108-125.1850     109-125.2345
 
 
 
 E-fermi :   0.7626     XC(G=0):  -6.2610     alpha+bet : -5.9012

 Fermi energy:         0.7625500762

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7543      1.00000
      2    -106.7384      1.00000
      3    -106.7373      1.00000
      4    -106.7308      1.00000
      5    -106.6440      1.00000
      6    -106.6398      1.00000
      7    -106.6366      1.00000
      8    -106.6196      1.00000
      9    -106.6189      1.00000
     10    -106.6186      1.00000
     11    -106.5933      1.00000
     12    -106.5924      1.00000
     13    -106.5915      1.00000
     14    -106.5851      1.00000
     15    -106.5834      1.00000
     16    -106.5827      1.00000
     17    -106.5406      1.00000
     18    -106.5402      1.00000
     19    -106.5402      1.00000
     20     -69.6952      1.00000
     21     -69.6938      1.00000
     22     -69.6470      1.00000
     23     -66.4813      1.00000
     24     -66.4805      1.00000
     25     -66.4741      1.00000
     26     -66.4683      1.00000
     27     -66.4674      1.00000
     28     -66.4607      1.00000
     29     -66.4534      1.00000
     30     -66.4522      1.00000
     31     -66.4456      1.00000
     32     -66.3849      1.00000
     33     -66.3807      1.00000
     34     -66.3778      1.00000
     35     -66.3731      1.00000
     36     -66.3688      1.00000
     37     -66.3657      1.00000
     38     -66.3612      1.00000
     39     -66.3609      1.00000
     40     -66.3604      1.00000
     41     -66.3600      1.00000
     42     -66.3567      1.00000
     43     -66.3532      1.00000
     44     -66.3496      1.00000
     45     -66.3494      1.00000
     46     -66.3491      1.00000
     47     -66.3356      1.00000
     48     -66.3351      1.00000
     49     -66.3346      1.00000
     50     -66.3344      1.00000
     51     -66.3338      1.00000
     52     -66.3326      1.00000
     53     -66.3280      1.00000
     54     -66.3262      1.00000
     55     -66.3256      1.00000
     56     -66.3235      1.00000
     57     -66.3226      1.00000
     58     -66.3215      1.00000
     59     -66.3153      1.00000
     60     -66.3137      1.00000
     61     -66.3126      1.00000
     62     -66.3096      1.00000
     63     -66.3083      1.00000
     64     -66.3079      1.00000
     65     -66.3001      1.00000
     66     -66.2986      1.00000
     67     -66.2980      1.00000
     68     -66.2818      1.00000
     69     -66.2815      1.00000
     70     -66.2813      1.00000
     71     -66.2704      1.00000
     72     -66.2702      1.00000
     73     -66.2699      1.00000
     74     -66.2591      1.00000
     75     -66.2586      1.00000
     76     -66.2585      1.00000
     77     -24.4326      1.00000
     78     -24.3497      1.00000
     79     -24.3470      1.00000
     80     -24.3198      1.00000
     81     -24.2606      1.00000
     82     -24.2524      1.00000
     83     -24.2500      1.00000
     84     -24.1954      1.00000
     85     -24.1929      1.00000
     86     -24.1721      1.00000
     87     -24.1598      1.00000
     88     -24.1592      1.00000
     89     -24.1377      1.00000
     90     -24.1287      1.00000
     91     -24.1266      1.00000
     92     -24.0850      1.00000
     93     -24.0842      1.00000
     94     -24.0744      1.00000
     95     -22.1525      1.00000
     96     -22.1501      1.00000
     97     -22.1273      1.00000
     98     -22.0945      1.00000
     99     -22.0935      1.00000
    100     -22.0519      1.00000
    101     -22.0317      1.00000
    102     -22.0312      1.00000
    103     -22.0154      1.00000
    104     -22.0106      1.00000
    105     -22.0100      1.00000
    106     -21.9464      1.00000
    107     -21.9455      1.00000
    108     -21.9003      1.00000
    109     -21.9003      1.00000
    110     -21.8781      1.00000
    111     -21.8601      1.00000
    112     -21.8231      1.00000
    113     -21.8006      1.00000
    114     -21.7989      1.00000
    115     -21.7649      1.00000
    116     -21.7416      1.00000
    117     -21.7397      1.00000
    118     -21.7315      1.00000
    119     -21.7308      1.00000
    120     -21.7299      1.00000
    121     -21.7205      1.00000
    122     -21.7025      1.00000
    123     -21.6958      1.00000
    124     -21.6900      1.00000
    125     -21.6896      1.00000
    126     -21.6862      1.00000
    127     -21.6842      1.00000
    128     -21.6818      1.00000
    129     -21.6779      1.00000
    130     -21.6777      1.00000
    131     -21.6726      1.00000
    132     -21.6711      1.00000
    133     -21.6639      1.00000
    134     -21.6626      1.00000
    135     -21.6619      1.00000
    136     -21.6488      1.00000
    137     -21.6436      1.00000
    138     -21.6339      1.00000
    139     -21.6277      1.00000
    140     -21.6266      1.00000
    141     -21.6144      1.00000
    142     -21.6125      1.00000
    143     -21.6075      1.00000
    144     -21.6010      1.00000
    145     -21.6003      1.00000
    146     -21.5929      1.00000
    147     -21.5922      1.00000
    148     -21.5914      1.00000
    149     -12.5810      1.00000
    150     -12.1316      1.00000
    151     -12.0695      1.00000
    152     -11.8988      1.00000
    153     -11.8965      1.00000
    154     -11.8524      1.00000
    155     -11.8510      1.00000
    156     -11.5991      1.00000
    157     -11.5975      1.00000
    158     -11.3954      1.00000
    159     -11.3428      1.00000
    160     -11.3413      1.00000
    161     -11.3347      1.00000
    162     -11.3001      1.00000
    163     -11.2999      1.00000
    164     -11.2656      1.00000
    165     -11.2552      1.00000
    166     -11.2544      1.00000
    167     -10.1894      1.00000
    168     -10.0240      1.00000
    169     -10.0225      1.00000
    170      -9.9606      1.00000
    171      -9.9571      1.00000
    172      -9.9568      1.00000
    173      -9.9009      1.00000
    174      -9.7347      1.00000
    175      -9.7337      1.00000
    176      -9.5581      1.00000
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    178      -9.1329      1.00000
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    180      -9.1186      1.00000
    181      -9.1177      1.00000
    182      -9.0434      1.00000
    183      -8.9856      1.00000
    184      -8.9719      1.00000
    185      -8.9685      1.00000
    186      -8.9064      1.00000
    187      -8.8914      1.00000
    188      -8.8908      1.00000
    189      -8.8145      1.00000
    190      -8.8136      1.00000
    191      -8.7727      1.00000
    192      -8.7724      1.00000
    193      -8.7624      1.00000
    194      -8.7348      1.00000
    195      -8.7332      1.00000
    196      -8.7119      1.00000
    197      -8.7091      1.00000
    198      -8.7086      1.00000
    199      -8.5893      1.00000
    200      -8.5460      1.00000
    201      -8.5432      1.00000
    202      -8.5423      1.00000
    203      -8.5285      1.00000
    204      -8.5197      1.00000
    205      -8.4980      1.00000
    206      -8.4973      1.00000
    207      -8.4511      1.00000
    208      -8.4376      1.00000
    209      -8.4297      1.00000
    210      -8.4277      1.00000
    211      -8.4043      1.00000
    212      -8.4031      1.00000
    213      -8.3577      1.00000
    214      -8.2114      1.00000
    215      -8.2084      1.00000
    216      -8.1419      1.00000
    217      -8.1414      1.00000
    218      -8.1201      1.00000
    219      -8.0442      1.00000
    220      -7.9494      1.00000
    221      -6.6257      1.00000
    222      -6.4732      1.00000
    223      -6.4693      1.00000
    224      -6.4241      1.00000
    225      -6.3932      1.00000
    226      -6.3523      1.00000
    227      -6.3502      1.00000
    228      -6.3378      1.00000
    229      -6.3375      1.00000
    230      -6.3089      1.00000
    231      -6.2975      1.00000
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    233      -6.2772      1.00000
    234      -6.2190      1.00000
    235      -6.2056      1.00000
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    238      -6.1821      1.00000
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    240      -6.1198      1.00000
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    248      -5.7984      1.00000
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    250      -5.5857      1.00000
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    252      -5.5160      1.00000
    253      -5.4754      1.00000
    254      -5.4740      1.00000
    255      -5.4318      1.00000
    256      -5.4087      1.00000
    257      -5.3990      1.00000
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    264      -5.2298      1.00000
    265      -5.2279      1.00000
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    300      -4.8780      1.00000
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    310      -4.6693      1.00000
    311      -4.1020      1.00000
    312      -4.0976      1.00000
    313      -4.0262      1.00000
    314      -3.9910      1.00000
    315      -3.9893      1.00000
    316      -3.9495      1.00000
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    318      -3.9432      1.00000
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    365      -0.4794      1.00000
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    368      -0.3817      1.00000
    369      -0.3776      1.00000
    370       0.4710      1.00000
    371       3.4892      0.00000
    372       4.0788      0.00000
    373       4.2767      0.00000
    374       4.2824      0.00000
    375       4.5793      0.00000
    376       4.6616      0.00000
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    379       5.0817      0.00000
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    381       5.2473      0.00000
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    383       5.5066      0.00000
    384       5.5906      0.00000
    385       5.6038      0.00000
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    387       5.6339      0.00000
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    390       5.6596      0.00000
    391       5.8981      0.00000
    392       5.9029      0.00000
    393       5.9405      0.00000
    394       6.2756      0.00000
    395       6.3845      0.00000
    396       6.4585      0.00000
    397       6.5018      0.00000
    398       6.5219      0.00000
    399       6.5262      0.00000
    400       6.6772      0.00000
    401       6.7736      0.00000
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    404       6.8218      0.00000
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    500       9.7517      0.00000
 Fermi energy:         0.7625500762

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8509      1.00000
      2    -106.7384      1.00000
      3    -106.7374      1.00000
      4    -106.7308      1.00000
      5    -106.6440      1.00000
      6    -106.6398      1.00000
      7    -106.6366      1.00000
      8    -106.6196      1.00000
      9    -106.6188      1.00000
     10    -106.6186      1.00000
     11    -106.5933      1.00000
     12    -106.5924      1.00000
     13    -106.5915      1.00000
     14    -106.5851      1.00000
     15    -106.5834      1.00000
     16    -106.5827      1.00000
     17    -106.5406      1.00000
     18    -106.5402      1.00000
     19    -106.5402      1.00000
     20     -69.7730      1.00000
     21     -69.7723      1.00000
     22     -69.7187      1.00000
     23     -66.4814      1.00000
     24     -66.4806      1.00000
     25     -66.4741      1.00000
     26     -66.4684      1.00000
     27     -66.4675      1.00000
     28     -66.4608      1.00000
     29     -66.4533      1.00000
     30     -66.4521      1.00000
     31     -66.4455      1.00000
     32     -66.3849      1.00000
     33     -66.3807      1.00000
     34     -66.3777      1.00000
     35     -66.3730      1.00000
     36     -66.3688      1.00000
     37     -66.3657      1.00000
     38     -66.3612      1.00000
     39     -66.3609      1.00000
     40     -66.3604      1.00000
     41     -66.3600      1.00000
     42     -66.3567      1.00000
     43     -66.3532      1.00000
     44     -66.3496      1.00000
     45     -66.3494      1.00000
     46     -66.3491      1.00000
     47     -66.3356      1.00000
     48     -66.3351      1.00000
     49     -66.3346      1.00000
     50     -66.3344      1.00000
     51     -66.3338      1.00000
     52     -66.3326      1.00000
     53     -66.3280      1.00000
     54     -66.3262      1.00000
     55     -66.3256      1.00000
     56     -66.3235      1.00000
     57     -66.3226      1.00000
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     59     -66.3153      1.00000
     60     -66.3137      1.00000
     61     -66.3126      1.00000
     62     -66.3096      1.00000
     63     -66.3083      1.00000
     64     -66.3079      1.00000
     65     -66.3001      1.00000
     66     -66.2986      1.00000
     67     -66.2980      1.00000
     68     -66.2818      1.00000
     69     -66.2815      1.00000
     70     -66.2813      1.00000
     71     -66.2704      1.00000
     72     -66.2702      1.00000
     73     -66.2699      1.00000
     74     -66.2590      1.00000
     75     -66.2586      1.00000
     76     -66.2585      1.00000
     77     -24.4224      1.00000
     78     -24.3365      1.00000
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     80     -24.3165      1.00000
     81     -24.2597      1.00000
     82     -24.2516      1.00000
     83     -24.2492      1.00000
     84     -24.1945      1.00000
     85     -24.1921      1.00000
     86     -24.1693      1.00000
     87     -24.1593      1.00000
     88     -24.1588      1.00000
     89     -24.1359      1.00000
     90     -24.1251      1.00000
     91     -24.1231      1.00000
     92     -24.0839      1.00000
     93     -24.0831      1.00000
     94     -24.0729      1.00000
     95     -22.1301      1.00000
     96     -22.1279      1.00000
     97     -22.1154      1.00000
     98     -22.0923      1.00000
     99     -22.0914      1.00000
    100     -22.0495      1.00000
    101     -22.0308      1.00000
    102     -22.0303      1.00000
    103     -22.0135      1.00000
    104     -22.0046      1.00000
    105     -22.0042      1.00000
    106     -21.9392      1.00000
    107     -21.9383      1.00000
    108     -21.8975      1.00000
    109     -21.8975      1.00000
    110     -21.8575      1.00000
    111     -21.8451      1.00000
    112     -21.8205      1.00000
    113     -21.7875      1.00000
    114     -21.7854      1.00000
    115     -21.7588      1.00000
    116     -21.7343      1.00000
    117     -21.7319      1.00000
    118     -21.7265      1.00000
    119     -21.7262      1.00000
    120     -21.7246      1.00000
    121     -21.7186      1.00000
    122     -21.7023      1.00000
    123     -21.6955      1.00000
    124     -21.6897      1.00000
    125     -21.6894      1.00000
    126     -21.6856      1.00000
    127     -21.6839      1.00000
    128     -21.6817      1.00000
    129     -21.6777      1.00000
    130     -21.6775      1.00000
    131     -21.6683      1.00000
    132     -21.6673      1.00000
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    134     -21.6602      1.00000
    135     -21.6590      1.00000
    136     -21.6437      1.00000
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    138     -21.6332      1.00000
    139     -21.6272      1.00000
    140     -21.6262      1.00000
    141     -21.6139      1.00000
    142     -21.6120      1.00000
    143     -21.6061      1.00000
    144     -21.5995      1.00000
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    147     -21.5880      1.00000
    148     -21.5877      1.00000
    149     -12.5785      1.00000
    150     -12.1281      1.00000
    151     -12.0683      1.00000
    152     -11.8944      1.00000
    153     -11.8922      1.00000
    154     -11.8510      1.00000
    155     -11.8496      1.00000
    156     -11.5967      1.00000
    157     -11.5952      1.00000
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    159     -11.3399      1.00000
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    163     -11.2969      1.00000
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    167     -10.1869      1.00000
    168     -10.0185      1.00000
    169     -10.0171      1.00000
    170      -9.9587      1.00000
    171      -9.9559      1.00000
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    173      -9.8998      1.00000
    174      -9.7332      1.00000
    175      -9.7322      1.00000
    176      -9.5541      1.00000
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    178      -9.1273      1.00000
    179      -9.1253      1.00000
    180      -9.1169      1.00000
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    182      -9.0402      1.00000
    183      -8.9833      1.00000
    184      -8.9644      1.00000
    185      -8.9610      1.00000
    186      -8.9026      1.00000
    187      -8.8903      1.00000
    188      -8.8897      1.00000
    189      -8.8104      1.00000
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    191      -8.7713      1.00000
    192      -8.7709      1.00000
    193      -8.7589      1.00000
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    196      -8.7102      1.00000
    197      -8.7080      1.00000
    198      -8.7075      1.00000
    199      -8.5810      1.00000
    200      -8.5425      1.00000
    201      -8.5401      1.00000
    202      -8.5383      1.00000
    203      -8.5250      1.00000
    204      -8.5178      1.00000
    205      -8.4968      1.00000
    206      -8.4962      1.00000
    207      -8.4484      1.00000
    208      -8.4370      1.00000
    209      -8.4271      1.00000
    210      -8.4251      1.00000
    211      -8.4031      1.00000
    212      -8.4019      1.00000
    213      -8.3552      1.00000
    214      -8.2094      1.00000
    215      -8.2064      1.00000
    216      -8.1407      1.00000
    217      -8.1401      1.00000
    218      -8.1121      1.00000
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    220      -7.9462      1.00000
    221      -6.5608      1.00000
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    223      -6.4476      1.00000
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    225      -6.3893      1.00000
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    496       9.4716      0.00000
    497       9.5220      0.00000
    498       9.5672      0.00000
    499       9.6324      0.00000
    500       9.6783      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.042  16.001 -16.290   0.000  -0.059  -0.000   0.000  -0.054
 16.001   3.729  -6.570   0.000   0.014   0.000   0.000   0.014
-16.290  -6.570  15.445  -0.000  -0.019  -0.000   0.000  -0.002
  0.000   0.000  -0.000 -73.102   0.001  -0.001 -63.739   0.001
 -0.059   0.014  -0.019   0.001 -73.077  -0.000   0.001 -63.717
 -0.000   0.000  -0.000  -0.001  -0.000 -73.100  -0.001  -0.000
  0.000   0.000   0.000 -63.739   0.001  -0.001 -55.630   0.001
 -0.054   0.014  -0.002   0.001 -63.717  -0.000   0.001 -55.611
 -0.000   0.000  -0.000  -0.001  -0.000 -63.738  -0.001  -0.000
 -0.000  -0.000   0.001   8.719   0.000  -0.000   5.129   0.000
 -0.068  -0.010   0.071   0.000   8.720  -0.000   0.000   5.131
 -0.000   0.000   0.000  -0.000  -0.000   8.720  -0.000   0.000
 -0.001   0.000  -0.000  -0.001  -0.000   0.005  -0.002  -0.000
  0.001  -0.000   0.001  -0.058  -0.000  -0.000  -0.049  -0.000
  0.015   0.000  -0.006  -0.000  -0.071   0.000  -0.000  -0.063
 -0.000   0.000  -0.000  -0.000   0.000  -0.058  -0.000   0.000
  0.001  -0.000   0.001   0.005   0.000   0.001   0.007   0.000
  0.001  -0.000   0.001  -0.003  -0.000   0.008  -0.002  -0.000
 -0.001   0.000  -0.001   0.056   0.000  -0.000   0.052   0.000
 -0.013   0.000   0.010  -0.000   0.048  -0.000  -0.000   0.049
  0.000  -0.000   0.000  -0.000  -0.000   0.056  -0.000  -0.000
 -0.001   0.000  -0.001   0.008   0.000   0.003   0.005   0.000
 -0.000   0.000  -0.000   0.007   0.000  -0.020   0.007   0.000
  0.000  -0.000   0.000  -0.054  -0.000   0.000  -0.050  -0.000
  0.008   0.002   0.004   0.000  -0.028   0.000   0.000  -0.023
  0.000   0.000  -0.000   0.000  -0.000  -0.054   0.000  -0.000
  0.000  -0.000   0.000  -0.020  -0.000  -0.007  -0.021  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000  -0.000  -0.000  -0.000   0.004  -0.000  -0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.000  -0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005  -0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000   0.000  -0.013  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.992  16.008 -16.328   0.000  -0.052   0.000   0.000  -0.044
 16.008   3.755  -6.479   0.000   0.012  -0.000   0.000   0.009
-16.328  -6.479  15.928   0.000   0.012   0.000   0.000   0.006
  0.000   0.000   0.000 -73.167   0.000   0.000 -63.800   0.000
 -0.052   0.012   0.012   0.000 -73.134  -0.001   0.000 -63.772
  0.000  -0.000   0.000   0.000  -0.001 -73.168  -0.000  -0.000
  0.000   0.000   0.000 -63.800   0.000  -0.000 -55.680   0.000
 -0.044   0.009   0.006   0.000 -63.772  -0.000   0.000 -55.657
  0.000  -0.000   0.000  -0.000  -0.000 -63.800  -0.000  -0.000
  0.000  -0.000  -0.001   8.607  -0.001   0.001   5.045  -0.001
 -0.038  -0.004  -0.022  -0.001   8.629   0.000  -0.001   5.066
  0.000  -0.000   0.000   0.001   0.000   8.605   0.001   0.000
 -0.000  -0.000   0.000  -0.004  -0.000   0.013  -0.004  -0.000
  0.000   0.000  -0.001  -0.050  -0.000  -0.000  -0.045  -0.000
  0.021  -0.006   0.005  -0.000  -0.080  -0.000  -0.000  -0.072
 -0.001  -0.000   0.000  -0.000   0.000  -0.050  -0.000   0.000
 -0.000   0.001  -0.001   0.014   0.000   0.005   0.013   0.000
 -0.001   0.000   0.001   0.001   0.000  -0.001   0.001   0.000
  0.000  -0.000  -0.001   0.043   0.000   0.000   0.036   0.000
 -0.024   0.004   0.014   0.000   0.053   0.000   0.000   0.047
  0.000   0.000   0.000   0.000  -0.000   0.043   0.000  -0.000
  0.001  -0.000  -0.001  -0.001  -0.000  -0.001  -0.003  -0.000
  0.001   0.001  -0.000   0.002   0.000  -0.008   0.003   0.000
 -0.001  -0.001   0.000  -0.011   0.000   0.000  -0.010   0.000
  0.024   0.003  -0.002  -0.000  -0.004  -0.000  -0.000   0.003
 -0.000   0.000  -0.000   0.000   0.000  -0.011   0.000   0.000
 -0.002  -0.001   0.000  -0.008  -0.000  -0.002  -0.012  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.000   0.003   0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.000  -0.013  -0.000   0.001  -0.010
 -0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.004  -0.002  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000  -0.002  -0.000  -0.000   0.002   0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000
  0.007   1.037  -0.001   0.002   0.280   0.001  -0.003  -0.300  -0.000   0.000   0.009   0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   2.185   0.004  -0.001  -0.220  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.210   0.001   0.000   0.007  -0.000  -0.001   0.000  -0.084   0.000
 -0.000   0.001  -0.000  -0.001  -0.001   2.191   0.001   0.001  -0.226  -0.000  -0.000   0.007   0.127  -0.001  -0.000   0.097
 -0.000  -0.003   0.000  -0.220  -0.004   0.001   0.264   0.005  -0.002  -0.007  -0.000   0.000   0.042  -0.103   0.001   0.000
  0.002  -0.300   0.001  -0.004  -0.210   0.001   0.005   0.252  -0.001  -0.000  -0.007   0.000   0.001  -0.000   0.092  -0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.226  -0.002  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
 -0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.001   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.004  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.002
  0.000   0.002  -0.000  -0.039  -0.001   0.127   0.042   0.001  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.103  -0.000   0.001   0.002  -0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.092   0.000  -0.000  -0.004   0.000   0.000   0.000   1.999  -0.000
  0.000   0.001   0.000  -0.000   0.000   0.097   0.000  -0.000  -0.105  -0.000  -0.000   0.002  -0.000   0.000  -0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.043   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005  -0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.006  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.005
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.004   0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005   0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006   0.000
  0.000   0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.002   0.000  -0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.354  -0.001  -0.006  -0.385   0.001   0.000   0.011  -0.000  -0.002   0.002  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.011   0.074  -0.001  -0.000
 -0.000   0.354  -0.000   0.002   0.133  -0.000  -0.002  -0.147   0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.024   0.000   0.000  -0.030  -0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.011  -0.080   0.001   0.000
  0.000  -0.385   0.001  -0.002  -0.147   0.000   0.003   0.163  -0.000  -0.000  -0.005   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.030  -0.000  -0.000   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.080
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.005   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.011   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.074   0.000   0.000  -0.080  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.001   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000  -0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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      0.2521: real time      0.2528
    STRESS:  cpu time      2.6961: real time      2.7043
    FORCOR:  cpu time      0.4125: real time      0.4139
    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   731.15052   731.15052   731.15052
  Ewald     678.53016   687.88368 -2957.87906     0.17669   -13.25494    -3.88254
  Hartree 21287.70114 21298.61787 18014.30326    -0.76697   -12.12102    -3.87104
  E(xc)   -4262.99086 -4262.98241 -4262.61077     0.01127     0.00485    -0.00134
  Local  -38096.83198-38117.52692-31194.33869     0.57869    25.43877     7.80025
  n-local  1639.69912  1639.71608  1639.17908     0.01481    -0.02525     0.04926
  augment  4108.46460  4108.50040  4109.89687     0.03773    -0.02175    -0.03211
  Kinetic 13913.92554 13914.27374 13919.92907    -0.03322    -0.01841    -0.02665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.35175    -0.36705    -0.36972     0.01899     0.00225     0.03583
  in kB      -0.23022    -0.24023    -0.24198     0.01243     0.00147     0.02345
  external pressure =       -0.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.93
      direct lattice vectors                 reciprocal lattice vectors
    13.782454188 -0.000148652  0.000090080     0.072556470  0.041891872  0.000001600
    -6.891682956 11.936353510 -0.000758005     0.000000904  0.083778202  0.000005928
     0.000279668 -0.001052809 14.880026074    -0.000000439  0.000004014  0.067204184

  length of vectors
    13.782454189 13.783026868 14.880026114     0.083781682  0.083778202  0.067204184


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.387E+01 0.262E+01 -.180E+03   0.393E+01 -.272E+01 0.168E+03   -.223E-01 0.845E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.412E+00 0.648E+00 -.801E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.835E+00 0.130E-01 -.834E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.392E+00 -.750E+00 -.800E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.786E+02 0.122E+03   0.499E+00 0.134E+00 0.340E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.407E+00 0.343E+00 0.389E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.140E+00 -.557E+00 0.362E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.375E+00 -.788E+00 -.764E+00
   -.168E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.444E+00 0.644E+00 -.768E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.547E+00 0.689E+00 0.528E+00
   0.413E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.339E+00 -.875E+00 0.527E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.758E+00 0.706E-01 0.406E+00
   -.348E+03 0.331E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.616E-01 0.583E+00 0.576E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.826E+00 -.495E-01 -.691E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.936E+00 0.293E-01 0.506E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.495E+00 0.590E+00 0.471E+00
   0.193E+03 0.128E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.279E+00 -.717E+00 0.419E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.539E+00 -.316E+00 0.660E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.562E+00 -.248E+00 0.605E+00
   -.275E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.151E+00 0.200E+00 0.216E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.182E+00 0.187E+00 0.292E+00
   0.101E+03 0.421E+02 -.925E+02   -.101E+03 -.422E+02 0.922E+02   -.261E+00 0.541E-01 0.301E+00
   0.168E+03 0.142E+03 -.106E+03   -.168E+03 -.143E+03 0.105E+03   0.441E+00 0.472E+00 0.398E+00
   0.111E+03 0.325E+02 -.662E+02   -.111E+03 -.325E+02 0.660E+02   -.247E+00 0.268E-01 0.221E+00
   0.395E+02 -.217E+03 -.106E+03   -.397E+02 0.217E+03 0.106E+03   0.189E+00 -.642E+00 0.430E+00
   0.777E+02 -.862E+02 0.666E+02   -.776E+02 0.860E+02 -.662E+02   -.110E+00 0.269E+00 -.371E+00
   0.144E+03 -.746E+02 0.127E+03   -.144E+03 0.743E+02 -.127E+03   -.130E+00 0.324E+00 0.124E+00
   -.867E+02 0.662E+02 -.924E+02   0.866E+02 -.659E+02 0.921E+02   0.694E-01 -.227E+00 0.305E+00
   -.207E+03 0.737E+02 -.106E+03   0.207E+03 -.739E+02 0.106E+03   -.635E+00 0.185E+00 0.425E+00
   -.837E+02 0.800E+02 -.663E+02   0.836E+02 -.798E+02 0.661E+02   0.102E+00 -.207E+00 0.223E+00
   0.365E+02 0.111E+03 0.664E+02   -.363E+02 -.111E+03 -.660E+02   -.197E+00 -.236E+00 -.378E+00
   -.114E+03 -.238E+02 0.657E+02   0.114E+03 0.239E+02 -.654E+02   0.297E+00 -.563E-01 -.356E+00
   -.734E+01 0.162E+03 0.127E+03   0.752E+01 -.162E+03 -.127E+03   -.190E+00 -.270E+00 0.103E+00
   0.149E+02 0.110E+03 0.819E+02   -.148E+02 -.110E+03 -.815E+02   -.163E+00 -.240E+00 -.428E+00
   -.137E+03 -.874E+02 0.127E+03   0.136E+03 0.874E+02 -.127E+03   0.316E+00 -.214E-01 0.101E+00
   0.877E+02 -.678E+02 0.818E+02   -.876E+02 0.675E+02 -.814E+02   -.108E+00 0.250E+00 -.414E+00
   -.103E+03 -.424E+02 0.819E+02   0.103E+03 0.425E+02 -.814E+02   0.273E+00 -.236E-01 -.436E+00
   -.160E+03 0.154E+02 -.199E+03   0.163E+03 -.412E+02 0.211E+03   -.328E+01 0.258E+02 -.124E+02
   -.148E+03 0.111E+02 -.219E+03   0.152E+03 -.373E+02 0.231E+03   -.389E+01 0.263E+02 -.114E+02
   0.643E+02 -.134E+03 -.220E+03   -.435E+02 0.151E+03 0.231E+03   -.209E+02 -.166E+02 -.114E+02
   -.104E+03 -.136E+03 0.201E+03   0.129E+03 0.126E+03 -.214E+03   -.244E+02 0.987E+01 0.124E+02
   0.170E+03 -.213E+02 0.201E+03   -.173E+03 0.471E+02 -.214E+03   0.348E+01 -.259E+02 0.125E+02
   0.723E+02 0.804E+02 -.327E+03   -.519E+02 -.664E+02 0.342E+03   -.205E+02 -.141E+02 -.153E+02
   -.847E+02 -.123E+03 0.212E+03   0.109E+03 0.113E+03 -.224E+03   -.248E+02 0.971E+01 0.118E+02
   0.662E+02 -.146E+03 -.199E+03   -.456E+02 0.162E+03 0.211E+03   -.207E+02 -.158E+02 -.123E+02
   0.149E+03 -.114E+02 0.212E+03   -.153E+03 0.376E+02 -.224E+03   0.397E+01 -.263E+02 0.118E+02
   0.834E+02 0.319E+02 0.307E+03   -.851E+02 -.663E+01 -.321E+03   0.173E+01 -.254E+02 0.140E+02
   0.348E+02 -.105E+03 -.328E+03   -.327E+02 0.805E+02 0.343E+03   -.210E+01 0.248E+02 -.152E+02
   -.144E+02 -.879E+02 0.308E+03   0.372E+02 0.767E+02 -.322E+03   -.228E+02 0.112E+02 0.141E+02
   0.839E+02 0.123E+03 -.219E+03   -.109E+03 -.113E+03 0.230E+03   0.248E+02 -.978E+01 -.114E+02
   -.665E+02 0.156E+03 0.201E+03   0.458E+02 -.172E+03 -.214E+03   0.207E+02 0.156E+02 0.126E+02
   -.106E+03 0.233E+02 -.329E+03   0.832E+02 -.128E+02 0.344E+03   0.227E+02 -.105E+02 -.153E+02
   -.646E+02 0.134E+03 0.211E+03   0.439E+02 -.150E+03 -.223E+03   0.208E+02 0.165E+02 0.117E+02
   0.933E+02 0.130E+03 -.199E+03   -.117E+03 -.120E+03 0.211E+03   0.240E+02 -.101E+02 -.123E+02
   -.696E+02 0.551E+02 0.306E+03   0.485E+02 -.691E+02 -.320E+03   0.211E+02 0.141E+02 0.139E+02
   -.250E+03 -.255E+03 0.333E+02   0.248E+03 0.282E+03 -.190E+02   0.228E+01 -.271E+02 -.144E+02
   -.208E+03 -.243E+03 0.910E+01   0.205E+03 0.269E+03 0.462E+01   0.328E+01 -.265E+02 -.138E+02
   0.314E+03 -.595E+02 0.862E+01   -.335E+03 0.435E+02 0.514E+01   0.213E+02 0.160E+02 -.138E+02
   -.176E+03 0.311E+03 0.141E+01   0.202E+03 -.322E+03 0.111E+02   -.259E+02 0.107E+02 -.126E+02
   -.182E+03 -.310E+03 0.144E+01   0.178E+03 0.338E+03 0.112E+02   0.359E+01 -.279E+02 -.126E+02
   0.361E+03 -.261E+01 0.197E+01   -.383E+03 -.144E+02 0.105E+02   0.226E+02 0.171E+02 -.125E+02
   -.106E+03 0.302E+03 0.873E+01   0.130E+03 -.312E+03 0.501E+01   -.245E+02 0.104E+02 -.138E+02
   0.345E+03 -.889E+02 0.342E+02   -.367E+03 0.734E+02 -.199E+02   0.223E+02 0.156E+02 -.144E+02
   -.953E+02 0.344E+03 0.334E+02   0.120E+03 -.355E+03 -.191E+02   -.246E+02 0.115E+02 -.144E+02
   0.802E+02 -.358E+03 -.312E+02   -.105E+03 0.369E+03 0.171E+02   0.244E+02 -.112E+02 0.142E+02
   -.315E+03 0.600E+02 -.232E+02   0.336E+03 -.442E+02 0.959E+01   -.213E+02 -.159E+02 0.136E+02
   0.156E+03 -.320E+03 0.285E+01   -.182E+03 0.332E+03 -.149E+02   0.262E+02 -.119E+02 0.121E+02
   0.105E+03 -.302E+03 -.234E+02   -.130E+03 0.313E+03 0.978E+01   0.244E+02 -.105E+02 0.136E+02
   -.355E+03 0.259E+02 0.342E+01   0.379E+03 -.929E+01 -.155E+02   -.234E+02 -.167E+02 0.122E+02
   -.354E+03 0.109E+03 -.318E+02   0.377E+03 -.930E+02 0.178E+02   -.223E+02 -.156E+02 0.141E+02
   0.270E+03 0.250E+03 -.321E+02   -.268E+03 -.277E+03 0.181E+02   -.261E+01 0.268E+02 0.141E+02
   0.209E+03 0.242E+03 -.230E+02   -.206E+03 -.269E+03 0.940E+01   -.313E+01 0.264E+02 0.137E+02
   0.200E+03 0.295E+03 0.368E+01   -.197E+03 -.323E+03 -.158E+02   -.272E+01 0.286E+02 0.122E+02
   0.609E+02 -.163E+03 -.270E+03   -.396E+02 0.169E+03 0.289E+03   -.213E+02 -.591E+01 -.183E+02
   0.605E+02 -.164E+03 -.301E+03   -.394E+02 0.170E+03 0.320E+03   -.212E+02 -.663E+01 -.191E+02
   0.111E+03 0.134E+03 -.301E+03   -.127E+03 -.119E+03 0.320E+03   0.163E+02 -.151E+02 -.191E+02
   -.592E+02 0.169E+03 0.273E+03   0.379E+02 -.175E+03 -.291E+03   0.213E+02 0.635E+01 0.184E+02
   -.113E+03 -.134E+03 0.272E+03   0.129E+03 0.119E+03 -.290E+03   -.159E+02 0.155E+02 0.183E+02
   0.255E+03 0.218E+03 -.351E+03   -.272E+03 -.203E+03 0.371E+03   0.170E+02 -.150E+02 -.198E+02
   -.601E+02 0.166E+03 0.287E+03   0.390E+02 -.173E+03 -.306E+03   0.212E+02 0.670E+01 0.190E+02
   0.110E+03 0.134E+03 -.271E+03   -.126E+03 -.118E+03 0.289E+03   0.157E+02 -.156E+02 -.184E+02
   -.113E+03 -.135E+03 0.287E+03   0.130E+03 0.120E+03 -.305E+03   -.164E+02 0.150E+02 0.189E+02
   -.166E+03 -.164E+03 0.359E+03   0.182E+03 0.149E+03 -.379E+03   -.160E+02 0.154E+02 0.198E+02
   0.608E+02 -.333E+03 -.348E+03   -.394E+02 0.340E+03 0.367E+03   -.215E+02 -.771E+01 -.196E+02
   -.600E+02 0.226E+03 0.358E+03   0.387E+02 -.233E+03 -.378E+03   0.213E+02 0.615E+01 0.197E+02
   0.174E+03 -.311E+02 0.273E+03   -.169E+03 0.526E+02 -.292E+03   -.522E+01 -.216E+02 0.184E+02
   -.172E+03 0.293E+02 -.301E+03   0.167E+03 -.509E+02 0.320E+03   0.492E+01 0.217E+02 -.191E+02
   0.226E+03 -.612E+02 0.359E+03   -.220E+03 0.826E+02 -.379E+03   -.532E+01 -.215E+02 0.198E+02
   0.174E+03 -.307E+02 0.287E+03   -.169E+03 0.523E+02 -.306E+03   -.476E+01 -.217E+02 0.191E+02
   -.171E+03 0.286E+02 -.271E+03   0.166E+03 -.500E+02 0.289E+03   0.561E+01 0.214E+02 -.184E+02
   -.317E+03 0.112E+03 -.348E+03   0.313E+03 -.134E+03 0.368E+03   0.417E+01 0.224E+02 -.197E+02
   0.152E+03 -.300E+03 -.561E+02   -.162E+03 0.318E+03 0.359E+02   0.107E+02 -.182E+02 0.203E+02
   0.163E+03 -.291E+03 -.920E+02   -.173E+03 0.310E+03 0.720E+02   0.101E+02 -.190E+02 0.201E+02
   0.171E+03 0.286E+03 -.917E+02   -.182E+03 -.305E+03 0.717E+02   0.113E+02 0.183E+02 0.201E+02
   -.333E+03 0.435E+01 -.918E+02   0.355E+03 -.498E+01 0.718E+02   -.215E+02 0.628E+00 0.201E+02
   0.225E+03 0.371E+03 -.405E+02   -.234E+03 -.388E+03 0.193E+02   0.884E+01 0.171E+02 0.213E+02
   0.185E+03 0.281E+03 -.563E+02   -.195E+03 -.299E+03 0.361E+02   0.105E+02 0.183E+02 0.203E+02
   -.336E+03 0.194E+02 -.563E+02   0.357E+03 -.194E+02 0.361E+02   -.212E+02 -.791E-01 0.203E+02
   -.434E+03 0.814E+01 -.406E+02   0.453E+03 -.706E+01 0.194E+02   -.193E+02 -.108E+01 0.213E+02
   0.210E+03 -.381E+03 -.403E+02   -.221E+03 0.397E+03 0.191E+02   0.106E+02 -.163E+02 0.213E+02
   0.332E+03 -.247E+02 0.474E+02   -.354E+03 0.244E+02 -.271E+02   0.215E+02 0.233E+00 -.203E+02
   -.145E+03 0.300E+03 0.470E+02   0.156E+03 -.318E+03 -.267E+02   -.110E+02 0.184E+02 -.204E+02
   0.429E+03 -.195E+02 0.105E+03   -.449E+03 0.202E+02 -.847E+02   0.197E+02 -.736E+00 -.199E+02
   0.335E+03 -.894E+01 0.811E+02   -.356E+03 0.936E+01 -.607E+02   0.213E+02 -.426E+00 -.204E+02
   -.160E+03 0.295E+03 0.810E+02   0.171E+03 -.313E+03 -.606E+02   -.104E+02 0.186E+02 -.204E+02
   -.197E+03 0.380E+03 0.104E+03   0.207E+03 -.398E+03 -.845E+02   -.926E+01 0.174E+02 -.199E+02
   -.187E+03 -.275E+03 0.468E+02   0.198E+03 0.294E+03 -.264E+02   -.104E+02 -.186E+02 -.204E+02
   -.176E+03 -.287E+03 0.810E+02   0.187E+03 0.305E+03 -.606E+02   -.111E+02 -.184E+02 -.204E+02
   -.233E+03 -.361E+03 0.105E+03   0.244E+03 0.378E+03 -.847E+02   -.107E+02 -.167E+02 -.199E+02
 -----------------------------------------------------------------------------------------------
   0.544E+00 0.156E+01 -.119E+02   -.199E-11 0.125E-11 0.654E-12   -.670E+00 -.179E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88629      3.98178      5.88835         0.036880     -0.015355     -0.015571
     -3.74868     11.90273     13.36414        -0.001018      0.000812     -0.000463
     -1.54172      2.73866     13.36394        -0.001073      0.000808     -0.000975
      5.29180      9.23161     13.36384        -0.002489      0.002710     -0.000363
      8.43734      9.19539      1.54688         0.000129      0.001193     -0.002280
      1.60172      2.71043      1.54830        -0.003694     -0.000149     -0.000227
     10.63635      0.03282      1.54865         0.000196     -0.001279     -0.000405
     -1.59763      5.25388      8.39847        -0.002185      0.001689      0.001690
      3.14187      7.92438      8.39832        -0.000835      0.001149      0.000940
     10.01737      3.94539      3.43209        -0.002915      0.003738      0.001900
      5.29935      1.28851      3.43253         0.002706      0.002912      0.000783
      1.54534      5.21782     11.45341        -0.002878     -0.000682     -0.000992
      8.43287      1.24397      6.49213        -0.003725      0.003318     -0.002905
     -1.54196     10.69719      8.39790         0.005683      0.000170      0.004706
      5.35739      6.70381      3.43161        -0.003111     -0.001159     -0.001900
      1.60048     10.66584     11.45547        -0.000488     -0.002795     -0.005894
     -3.14199      7.99163     11.45292        -0.001649     -0.000160      0.000484
      8.48998      6.68036      6.49084        -0.000117     -0.002660      0.001214
      3.75948      4.01305      6.48980        -0.003401     -0.004456      0.000760
     -1.54127      2.74416      1.62644        -0.001652      0.005460      0.006761
     -1.53076     10.69878     11.53298         0.001193      0.000740     -0.000090
     -1.60348      5.26365     11.53411         0.000063      0.001647     -0.000887
      5.28406      1.28482      6.59543        -0.002488      0.006210      0.001736
      5.28726      9.23166      1.62617        -0.003256     -0.006851      0.009738
      5.36398      6.72416      6.59149         0.004361      0.003227      0.002767
     -3.13894      7.99492      8.31451         0.005002     -0.001283      0.001796
      3.75092      4.02729      3.33784        -0.007270      0.001255     -0.001287
      3.13705      7.91589     11.53298        -0.001369      0.001747      0.002088
     10.02607      3.93417      6.59388        -0.013989     -0.006450     -0.001947
     -3.74535     11.90037      1.62600         0.007852      0.001918      0.008190
      1.54261      5.21504      8.31380        -0.002765      0.003300      0.001006
      1.60654     10.66595      8.31551         0.000000     -0.005675      0.006699
      8.42112      1.23397      3.33913         0.007144     -0.007624     -0.012732
      8.42513      9.19775     13.28686        -0.003525     -0.001646     -0.000253
      8.50663      6.67771      3.33871         0.001137      0.008020     -0.007982
     10.64704      0.04227     13.28808         0.006177      0.002466      0.003346
      1.60686      2.69811     13.28958         0.001363     -0.004497     -0.000727
     11.78314      1.30281      1.86873        -0.000171     -0.003926     -0.002103
     -1.97396      9.24945     11.75081        -0.001771      0.000700     -0.001370
     -0.12689      5.60427     11.75198         0.002653     -0.001866     -0.001714
     -2.11131      6.88512      8.07596        -0.002201      0.000533      0.000947
      1.99206      6.65908      8.07300        -0.000491      0.000746      0.001282
      6.76139      1.61900      6.89365         0.006285      0.002100     -0.003863
      4.78864     10.87153     13.05884        -0.001258     -0.003394      0.002808
      6.76478      9.55534      1.86650         0.002566      0.003639     -0.003634
     -4.91563     10.64644     13.05817         0.002677      0.001465      0.001453
      8.91346      2.65399      3.06306        -0.004267      0.000870      0.006308
      4.92385      5.27342      6.88786        -0.001709     -0.001340      0.004119
      4.73400      2.89084      3.06107         0.004551     -0.004754      0.004823
      2.10347      9.02424     11.75095         0.001573      0.001338     -0.000484
      0.13009     10.34151      8.07072        -0.002544      0.002322      0.001224
      8.98916      5.03993      6.89064        -0.004691     -0.003512     -0.003357
      0.13112      2.35786     13.06178        -0.001949      0.002432      0.002685
      2.12728      1.08193      1.86718        -0.002958      0.000264     -0.002343
      7.02950      6.39614      3.06610         0.002756     -0.004456      0.003419
     11.47208      3.70845      2.51709         0.003766      0.000938     -0.002267
     -2.32454     11.64643     12.41710        -0.000812     -0.000703      0.001103
     -2.02799      4.10281     12.41853         0.000339     -0.001730      0.002160
     11.26806      4.13979      7.44320         0.001751      0.001684      0.001951
      4.56662      7.69718      7.44237        -0.000359     -0.001860      0.000422
      4.83267      0.10833      7.44319         0.002824      0.001333     -0.000173
      4.35424      8.12914     12.41782        -0.001984      0.001775      0.000823
      4.83762      8.08212      2.51538        -0.001671      0.005460     -0.004117
      4.36602      0.14861      2.51724        -0.003183     -0.002079     -0.004587
     -4.35501      7.79845      7.42218        -0.001827     -0.004104      0.000677
      2.03271      3.85778     12.40196        -0.001142      0.001093     -0.000757
      2.49411      3.84905      2.49811        -0.000196      0.000381      0.001603
      2.53698     11.76712     12.40206        -0.003431     -0.001865     -0.002253
      8.97914      7.85404      2.49622         0.001178     -0.004394      0.002917
      2.05377     11.81494      7.42442        -0.003355      0.003925     -0.001010
      2.32151      4.25903      7.42283         0.002187     -0.000404      0.001688
     -4.56467      8.24979     12.39991         0.001239      0.000887     -0.001530
      9.20310      0.23606      2.49669        -0.001447      0.001908      0.001236
     -0.06583      2.85052      1.97909         0.001828     -0.001298     -0.003043
     -0.06117     10.82229     11.90468        -0.000443     -0.000310     -0.001497
     -2.44507      6.47528     11.90405        -0.000873      0.001002     -0.001730
      0.06754      5.09808      7.96157         0.000387     -0.003442      0.001063
      2.43829      9.44187      7.96496         0.001779      0.002896      0.001179
      4.43720      2.49216      6.97613        -0.003421     -0.002568     -0.000854
      6.95475      9.07209     12.91682         0.000921      0.001289      0.001359
      4.45854     10.45627      1.98105         0.001717      0.003690     -0.003739
      2.44971      1.48672     12.91962        -0.001187      0.000963      0.003175
      9.33174      5.45951      2.95626        -0.001040     -0.008846      0.005271
      6.83268      6.86343      6.96958         0.000408      0.002687      0.001691
      6.95334      1.12586      2.95892        -0.002449      0.006776      0.005364
     -2.50291      9.33024      7.96139        -0.003460     -0.000240      0.001548
      2.50942      6.58088     11.90295        -0.000464      0.001157     -0.000068
      4.39089      5.35248      2.95630         0.005536     -0.000546      0.002878
     11.27292      1.37805     12.91576         0.000750      0.001353      0.002009
     -4.39126     10.57012      1.97983        -0.003947     -0.000165     -0.003794
      9.41288      2.59275      6.97271         0.001087      0.005570     -0.002353
     -1.77067      3.12770      0.16353         0.001217     -0.000479     -0.002392
     -1.74995     11.09802     10.07343         0.001284     -0.001374     -0.003189
     -1.83936      4.87325     10.07439         0.000210      0.001740      0.000344
      3.59391      7.90649     10.07370        -0.000638      0.000468     -0.001611
      5.10594      0.92686      5.12468         0.002335      0.002358     -0.001799
      5.06811      8.84286      0.16324         0.000239      0.003083     -0.004594
     -3.29798     11.90573      0.16332        -0.001965     -0.000702     -0.002985
     10.42792      3.96329      5.12403        -0.001370     -0.000881     -0.001225
      5.13663      7.05766      5.12208        -0.000958      0.003135     -0.002945
     -3.59359      7.98563      9.77364        -0.000863      0.000062     -0.000097
      1.77750      4.82907      9.77404        -0.000942     -0.000933      0.000392
      3.34111      4.03680      4.81274         0.002059     -0.003366     -0.002695
     10.19468      0.04643     14.74711         0.003458     -0.000730     -0.000562
      8.64957      8.80384     14.74565        -0.001231      0.004078     -0.000251
      8.61986      0.87299      4.81330        -0.003244      0.004560      0.008171
      1.82238     11.06176      9.77594        -0.000925     -0.000682     -0.001115
      1.83742      3.08996     14.74790        -0.002964     -0.003132      0.000232
      8.72428      7.02847      4.81296         0.000242     -0.004348      0.001050
 -----------------------------------------------------------------------------------
    total drift:                               -0.125707     -0.223576     -0.157604


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97507619 eV

  energy  without entropy=    -1002.97507619  energy(sigma->0) =    -1002.97507619
 
 d Force = 0.1883542E-04[ 0.366E-05, 0.340E-04]  d Energy = 0.2544321E-04-0.661E-05
 d Force =-0.2159159E+00[-0.216E+00,-0.216E+00]  d Ewald  =-0.2222459E+00 0.633E-02


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


    POTLOK:  cpu time      2.1548: real time      2.1610


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


 stress matrix after NEB project (eV)
     -0.35175      0.01880      0.03583
      0.01899     -0.36705      0.00224
      0.03580      0.00225     -0.36972
  FORCES: max atom, RMS     0.042876    0.006761
  FORCE total and by dimension    0.070585    0.036880
  Stress total and by dimension    0.631218    0.369722


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


    WAVPRE:  cpu time      0.0170: real time      0.0173
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0035: real time      0.0035

 real space projection operators:
  total allocation   :      42204.96 KBytes
  max/ min on nodes  :       1548.86        907.77

    ORTHCH:  cpu time      0.1566: real time      0.1570
    POTLOK:  cpu time      2.2159: real time      2.2229
    EDDIAG:  cpu time      0.4588: real time      0.4605
    CHARGE:  cpu time      0.1422: real time      0.1426
     LOOP+:  cpu time     66.6337: real time     66.8507


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.4772: real time      0.4787
    SETDIJ:  cpu time      1.6811: real time      1.6859
    TRIAL :  cpu time      1.8008: real time      1.8067
    CORREC:  cpu time      2.9885: real time      2.9977
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.0976: real time      7.1194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6412036E-03  (-0.1713411E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2289533 magnetization      -0.0490895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60602.06136769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.96030796
  PAW double counting   =     78877.59318459   -84541.13909883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17617.94980428
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97443550 eV

  energy without entropy =    -1002.97443550  energy(sigma->0) =    -1002.97443550


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




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


    POTLOK:  cpu time      0.4457: real time      0.4472
    SETDIJ:  cpu time      1.6814: real time      1.6861
    TRIAL :  cpu time      1.8798: real time      1.8861
    CORREC:  cpu time     11.8460: real time     11.8828
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time     15.9967: real time     16.0464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1834596E-03  (-0.1860288E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2544828 magnetization      -0.0489120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60601.73255505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.94556844
  PAW double counting   =     78877.45693650   -84540.92029509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.34661652
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97461896 eV

  energy without entropy =    -1002.97461896  energy(sigma->0) =    -1002.97461896


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




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


    POTLOK:  cpu time      0.4443: real time      0.4458
    SETDIJ:  cpu time      1.6717: real time      1.6764
    TRIAL :  cpu time      1.7272: real time      1.7333
    CORREC:  cpu time      2.9446: real time      2.9537
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      6.9313: real time      6.9535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2004285E-03  (-0.5881661E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2433954 magnetization      -0.0490435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60600.63285424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.83565004
  PAW double counting   =     78884.98306366   -84550.51937788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17617.26324288
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97441853 eV

  energy without entropy =    -1002.97441853  energy(sigma->0) =    -1002.97441853


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




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


    POTLOK:  cpu time      0.4873: real time      0.4891
    SETDIJ:  cpu time      1.6715: real time      1.6761
    TRIAL :  cpu time      1.7469: real time      1.7528
    CORREC:  cpu time      3.0062: real time      3.0156
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.0560: real time      7.0782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5750517E-03  (-0.1456000E-03)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2317989 magnetization      -0.0490741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60599.69232301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.80214491
  PAW double counting   =     78883.66682514   -84548.38686434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.98711904
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97499358 eV

  energy without entropy =    -1002.97499358  energy(sigma->0) =    -1002.97499358


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




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


    POTLOK:  cpu time      0.4464: real time      0.4480
    SETDIJ:  cpu time      1.6711: real time      1.6757
    TRIAL :  cpu time      1.8805: real time      1.8869
    CORREC:  cpu time      2.9497: real time      2.9588
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.0916: real time      7.1143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7491295E-04  (-0.4852251E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2262895 magnetization      -0.0490719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60600.06736578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.82454461
  PAW double counting   =     78883.51562620   -84547.67424771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.19596858
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97506850 eV

  energy without entropy =    -1002.97506850  energy(sigma->0) =    -1002.97506850


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4449
    SETDIJ:  cpu time      1.6738: real time      1.6786
    TRIAL :  cpu time      1.7297: real time      1.7356
    CORREC:  cpu time      2.9678: real time      2.9769
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      6.9647: real time      6.9870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9773794E-05  (-0.2972663E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2225892 magnetization      -0.0490746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60600.34160839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.84109669
  PAW double counting   =     78883.32667586   -84547.20451423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.21907097
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97507827 eV

  energy without entropy =    -1002.97507827  energy(sigma->0) =    -1002.97507827


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4922: real time      0.4939
    SETDIJ:  cpu time      1.6799: real time      1.6847
    TRIAL :  cpu time      1.7541: real time      1.7599
    CORREC:  cpu time      2.9536: real time      2.9627
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.0235: real time      7.0455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198397E-04  (-0.2420277E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2232469 magnetization      -0.0490610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60600.47346487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85255631
  PAW double counting   =     78882.87753177   -84546.50666531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.34739091
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97509025 eV

  energy without entropy =    -1002.97509025  energy(sigma->0) =    -1002.97509025


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




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


    POTLOK:  cpu time      0.4444: real time      0.4459
    SETDIJ:  cpu time      1.6773: real time      1.6821
    TRIAL :  cpu time      1.8631: real time      1.8689
    CORREC:  cpu time      2.9597: real time      2.9687
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.0882: real time      7.1104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2322800E-04  (-0.3179723E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2286744 magnetization      -0.0490531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60600.78995898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.87362888
  PAW double counting   =     78882.34983849   -84545.92817237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17619.10279227
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97511348 eV

  energy without entropy =    -1002.97511348  energy(sigma->0) =    -1002.97511348


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4449: real time      0.4462
    SETDIJ:  cpu time      1.6777: real time      1.6824
    TRIAL :  cpu time      1.7903: real time      1.7968
    CORREC:  cpu time      3.0398: real time      3.0492
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.0966: real time      7.1193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3146891E-04  (-0.1202201E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2292129 magnetization      -0.0490669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60601.31133137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.91003338
  PAW double counting   =     78881.32995841   -84544.98240629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.54374185
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97514495 eV

  energy without entropy =    -1002.97514495  energy(sigma->0) =    -1002.97514495


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4481
    SETDIJ:  cpu time      1.6763: real time      1.6812
    TRIAL :  cpu time      1.7703: real time      1.7762
    CORREC:  cpu time      2.9570: real time      2.9661
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      6.9944: real time      7.0161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289725E-04  (-0.1149887E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2306526 magnetization      -0.0490772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60601.25057701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.90637291
  PAW double counting   =     78881.47872846   -84545.15908072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.57294425
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97515785 eV

  energy without entropy =    -1002.97515785  energy(sigma->0) =    -1002.97515785


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4477
    SETDIJ:  cpu time      1.6671: real time      1.6719
    TRIAL :  cpu time      1.8640: real time      1.8703
    CORREC:  cpu time      3.0107: real time      3.0214
    CHARGE:  cpu time      0.1544: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.1435: real time      7.1673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1153283E-04  (-0.2987201E-05)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2308015 magnetization      -0.0490728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60601.18457798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.90067126
  PAW double counting   =     78881.94373280   -84545.71990348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.53743474
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97516938 eV

  energy without entropy =    -1002.97516938  energy(sigma->0) =    -1002.97516938


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4468
    SETDIJ:  cpu time      1.6763: real time      1.6810
    TRIAL :  cpu time      1.7281: real time      1.7338
    CORREC:  cpu time      2.9719: real time      2.9825
    EDDIAG:  cpu time      0.4672: real time      0.4685
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.4380: real time      7.4624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1770910E-05  (-0.5605176E-06)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2307161 magnetization      -0.0490682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21496260
  Ewald energy   TEWEN  =     -1591.00966214
  -Hartree energ DENC   =    -60601.14958410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.89831017
  PAW double counting   =     78882.09156719   -84545.87971323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.55809395
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97517115 eV

  energy without entropy =    -1002.97517115  energy(sigma->0) =    -1002.97517115


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


  average scaling for gradient   0.4165


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5069       2-105.7659       3-105.7669       4-105.7681       5-105.7173
       6-105.7165       7-105.7170       8-105.8180       9-105.8143      10-105.7575
      11-105.7586      12-105.7931      13-105.9045      14-105.8109      15-105.7603
      16-105.7942      17-105.7940      18-105.9112      19-105.9122      20 -84.8735
      21 -84.9504      22 -84.9502      23 -85.0940      24 -84.8755      25 -85.1008
      26 -84.9696      27 -84.8809      28 -84.9489      29 -85.0979      30 -84.8743
      31 -84.9678      32 -84.9636      33 -84.8799      34 -84.9183      35 -84.8785
      36 -84.9175      37 -84.9156      38-125.1800      39-125.2558      40-125.2563
      41-125.2757      42-125.2729      43-125.5257      44-125.2220      45-125.1830
      46-125.2226      47-125.1634      48-125.5346      49-125.1618      50-125.2569
      51-125.2677      52-125.5334      53-125.2209      54-125.1822      55-125.1617
      56-125.0871      57-125.1832      58-125.1841      59-125.2746      60-125.2743
      61-125.2657      62-125.1839      63-125.0893      64-125.0895      65-125.2062
      66-125.1646      67-125.0795      68-125.1669      69-125.0812      70-125.1978
      71-125.2013      72-125.1668      73-125.0804      74-125.1266      75-125.2055
      76-125.2044      77-125.2277      78-125.2246      79-125.3453      80-125.1735
      81-125.1282      82-125.1700      83-125.1255      84-125.3509      85-125.1306
      86-125.2321      87-125.1997      88-125.1343      89-125.1739      90-125.1249
      91-125.3430      92-125.1661      93-125.2425      94-125.2396      95-125.2386
      96-125.3280      97-125.1695      98-125.1676      99-125.3288     100-125.3320
     101-125.2459     102-125.2414     103-125.2410     104-125.1882     105-125.1879
     106-125.2360     107-125.2394     108-125.1845     109-125.2335
 
 
 
 E-fermi :   0.7463     XC(G=0):  -6.2614     alpha+bet : -5.9017

 Fermi energy:         0.7463099268

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7523      1.00000
      2    -106.7375      1.00000
      3    -106.7365      1.00000
      4    -106.7298      1.00000
      5    -106.6425      1.00000
      6    -106.6391      1.00000
      7    -106.6357      1.00000
      8    -106.6186      1.00000
      9    -106.6179      1.00000
     10    -106.6173      1.00000
     11    -106.5923      1.00000
     12    -106.5914      1.00000
     13    -106.5903      1.00000
     14    -106.5845      1.00000
     15    -106.5827      1.00000
     16    -106.5819      1.00000
     17    -106.5399      1.00000
     18    -106.5399      1.00000
     19    -106.5392      1.00000
     20     -69.6933      1.00000
     21     -69.6918      1.00000
     22     -69.6452      1.00000
     23     -66.4805      1.00000
     24     -66.4796      1.00000
     25     -66.4730      1.00000
     26     -66.4674      1.00000
     27     -66.4665      1.00000
     28     -66.4597      1.00000
     29     -66.4526      1.00000
     30     -66.4513      1.00000
     31     -66.4446      1.00000
     32     -66.3834      1.00000
     33     -66.3800      1.00000
     34     -66.3769      1.00000
     35     -66.3716      1.00000
     36     -66.3681      1.00000
     37     -66.3648      1.00000
     38     -66.3599      1.00000
     39     -66.3597      1.00000
     40     -66.3595      1.00000
     41     -66.3587      1.00000
     42     -66.3560      1.00000
     43     -66.3523      1.00000
     44     -66.3486      1.00000
     45     -66.3485      1.00000
     46     -66.3478      1.00000
     47     -66.3346      1.00000
     48     -66.3342      1.00000
     49     -66.3334      1.00000
     50     -66.3333      1.00000
     51     -66.3327      1.00000
     52     -66.3314      1.00000
     53     -66.3274      1.00000
     54     -66.3255      1.00000
     55     -66.3247      1.00000
     56     -66.3225      1.00000
     57     -66.3215      1.00000
     58     -66.3203      1.00000
     59     -66.3148      1.00000
     60     -66.3130      1.00000
     61     -66.3118      1.00000
     62     -66.3086      1.00000
     63     -66.3072      1.00000
     64     -66.3066      1.00000
     65     -66.2996      1.00000
     66     -66.2980      1.00000
     67     -66.2972      1.00000
     68     -66.2812      1.00000
     69     -66.2811      1.00000
     70     -66.2803      1.00000
     71     -66.2697      1.00000
     72     -66.2695      1.00000
     73     -66.2692      1.00000
     74     -66.2584      1.00000
     75     -66.2582      1.00000
     76     -66.2576      1.00000
     77     -24.4327      1.00000
     78     -24.3497      1.00000
     79     -24.3472      1.00000
     80     -24.3199      1.00000
     81     -24.2608      1.00000
     82     -24.2525      1.00000
     83     -24.2501      1.00000
     84     -24.1955      1.00000
     85     -24.1931      1.00000
     86     -24.1722      1.00000
     87     -24.1600      1.00000
     88     -24.1594      1.00000
     89     -24.1379      1.00000
     90     -24.1289      1.00000
     91     -24.1268      1.00000
     92     -24.0851      1.00000
     93     -24.0843      1.00000
     94     -24.0746      1.00000
     95     -22.1524      1.00000
     96     -22.1503      1.00000
     97     -22.1270      1.00000
     98     -22.0943      1.00000
     99     -22.0934      1.00000
    100     -22.0517      1.00000
    101     -22.0317      1.00000
    102     -22.0312      1.00000
    103     -22.0154      1.00000
    104     -22.0105      1.00000
    105     -22.0098      1.00000
    106     -21.9464      1.00000
    107     -21.9456      1.00000
    108     -21.9004      1.00000
    109     -21.9002      1.00000
    110     -21.8784      1.00000
    111     -21.8598      1.00000
    112     -21.8233      1.00000
    113     -21.8003      1.00000
    114     -21.7986      1.00000
    115     -21.7644      1.00000
    116     -21.7413      1.00000
    117     -21.7396      1.00000
    118     -21.7313      1.00000
    119     -21.7306      1.00000
    120     -21.7293      1.00000
    121     -21.7206      1.00000
    122     -21.7025      1.00000
    123     -21.6958      1.00000
    124     -21.6899      1.00000
    125     -21.6895      1.00000
    126     -21.6860      1.00000
    127     -21.6844      1.00000
    128     -21.6815      1.00000
    129     -21.6778      1.00000
    130     -21.6775      1.00000
    131     -21.6723      1.00000
    132     -21.6707      1.00000
    133     -21.6640      1.00000
    134     -21.6621      1.00000
    135     -21.6616      1.00000
    136     -21.6485      1.00000
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    138     -21.6335      1.00000
    139     -21.6278      1.00000
    140     -21.6265      1.00000
    141     -21.6141      1.00000
    142     -21.6123      1.00000
    143     -21.6071      1.00000
    144     -21.6011      1.00000
    145     -21.6005      1.00000
    146     -21.5933      1.00000
    147     -21.5929      1.00000
    148     -21.5923      1.00000
    149     -12.5808      1.00000
    150     -12.1313      1.00000
    151     -12.0693      1.00000
    152     -11.8985      1.00000
    153     -11.8962      1.00000
    154     -11.8521      1.00000
    155     -11.8508      1.00000
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    157     -11.5974      1.00000
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    159     -11.3424      1.00000
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    166     -11.2541      1.00000
    167     -10.1894      1.00000
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    175      -9.7336      1.00000
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    177      -9.5556      1.00000
    178      -9.1328      1.00000
    179      -9.1308      1.00000
    180      -9.1184      1.00000
    181      -9.1176      1.00000
    182      -9.0430      1.00000
    183      -8.9856      1.00000
    184      -8.9717      1.00000
    185      -8.9683      1.00000
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    187      -8.8912      1.00000
    188      -8.8906      1.00000
    189      -8.8143      1.00000
    190      -8.8134      1.00000
    191      -8.7726      1.00000
    192      -8.7723      1.00000
    193      -8.7622      1.00000
    194      -8.7347      1.00000
    195      -8.7331      1.00000
    196      -8.7118      1.00000
    197      -8.7090      1.00000
    198      -8.7085      1.00000
    199      -8.5892      1.00000
    200      -8.5457      1.00000
    201      -8.5430      1.00000
    202      -8.5422      1.00000
    203      -8.5283      1.00000
    204      -8.5195      1.00000
    205      -8.4978      1.00000
    206      -8.4971      1.00000
    207      -8.4510      1.00000
    208      -8.4375      1.00000
    209      -8.4295      1.00000
    210      -8.4276      1.00000
    211      -8.4043      1.00000
    212      -8.4030      1.00000
    213      -8.3576      1.00000
    214      -8.2112      1.00000
    215      -8.2082      1.00000
    216      -8.1419      1.00000
    217      -8.1414      1.00000
    218      -8.1198      1.00000
    219      -8.0440      1.00000
    220      -7.9494      1.00000
    221      -6.6256      1.00000
    222      -6.4729      1.00000
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    225      -6.3931      1.00000
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    228      -6.3377      1.00000
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    230      -6.3088      1.00000
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    300      -4.8779      1.00000
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    307      -4.7654      1.00000
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    310      -4.6691      1.00000
    311      -4.1016      1.00000
    312      -4.0974      1.00000
    313      -4.0259      1.00000
    314      -3.9907      1.00000
    315      -3.9890      1.00000
    316      -3.9493      1.00000
    317      -3.9490      1.00000
    318      -3.9429      1.00000
    319      -3.9206      1.00000
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    321      -3.9076      1.00000
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    338      -3.6078      1.00000
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    365      -0.4779      1.00000
    366      -0.4766      1.00000
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    369      -0.3761      1.00000
    370       0.4712      1.00000
    371       3.4895      0.00000
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    373       4.2771      0.00000
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    394       6.2753      0.00000
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    397       6.5021      0.00000
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    400       6.6766      0.00000
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    500       9.7241      0.00000
 Fermi energy:         0.7463099268

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8490      1.00000
      2    -106.7376      1.00000
      3    -106.7365      1.00000
      4    -106.7298      1.00000
      5    -106.6425      1.00000
      6    -106.6391      1.00000
      7    -106.6357      1.00000
      8    -106.6186      1.00000
      9    -106.6179      1.00000
     10    -106.6173      1.00000
     11    -106.5923      1.00000
     12    -106.5914      1.00000
     13    -106.5903      1.00000
     14    -106.5846      1.00000
     15    -106.5827      1.00000
     16    -106.5819      1.00000
     17    -106.5399      1.00000
     18    -106.5399      1.00000
     19    -106.5392      1.00000
     20     -69.7711      1.00000
     21     -69.7704      1.00000
     22     -69.7170      1.00000
     23     -66.4805      1.00000
     24     -66.4797      1.00000
     25     -66.4731      1.00000
     26     -66.4675      1.00000
     27     -66.4666      1.00000
     28     -66.4598      1.00000
     29     -66.4525      1.00000
     30     -66.4512      1.00000
     31     -66.4445      1.00000
     32     -66.3834      1.00000
     33     -66.3800      1.00000
     34     -66.3768      1.00000
     35     -66.3716      1.00000
     36     -66.3681      1.00000
     37     -66.3648      1.00000
     38     -66.3599      1.00000
     39     -66.3597      1.00000
     40     -66.3595      1.00000
     41     -66.3587      1.00000
     42     -66.3560      1.00000
     43     -66.3523      1.00000
     44     -66.3486      1.00000
     45     -66.3485      1.00000
     46     -66.3478      1.00000
     47     -66.3346      1.00000
     48     -66.3342      1.00000
     49     -66.3334      1.00000
     50     -66.3333      1.00000
     51     -66.3327      1.00000
     52     -66.3314      1.00000
     53     -66.3275      1.00000
     54     -66.3255      1.00000
     55     -66.3248      1.00000
     56     -66.3225      1.00000
     57     -66.3215      1.00000
     58     -66.3203      1.00000
     59     -66.3147      1.00000
     60     -66.3130      1.00000
     61     -66.3118      1.00000
     62     -66.3086      1.00000
     63     -66.3072      1.00000
     64     -66.3067      1.00000
     65     -66.2996      1.00000
     66     -66.2979      1.00000
     67     -66.2972      1.00000
     68     -66.2812      1.00000
     69     -66.2811      1.00000
     70     -66.2802      1.00000
     71     -66.2697      1.00000
     72     -66.2695      1.00000
     73     -66.2692      1.00000
     74     -66.2584      1.00000
     75     -66.2582      1.00000
     76     -66.2576      1.00000
     77     -24.4226      1.00000
     78     -24.3366      1.00000
     79     -24.3341      1.00000
     80     -24.3166      1.00000
     81     -24.2599      1.00000
     82     -24.2517      1.00000
     83     -24.2493      1.00000
     84     -24.1947      1.00000
     85     -24.1923      1.00000
     86     -24.1694      1.00000
     87     -24.1594      1.00000
     88     -24.1589      1.00000
     89     -24.1361      1.00000
     90     -24.1254      1.00000
     91     -24.1234      1.00000
     92     -24.0840      1.00000
     93     -24.0833      1.00000
     94     -24.0731      1.00000
     95     -22.1300      1.00000
     96     -22.1281      1.00000
     97     -22.1151      1.00000
     98     -22.0922      1.00000
     99     -22.0914      1.00000
    100     -22.0494      1.00000
    101     -22.0308      1.00000
    102     -22.0302      1.00000
    103     -22.0135      1.00000
    104     -22.0046      1.00000
    105     -22.0040      1.00000
    106     -21.9393      1.00000
    107     -21.9385      1.00000
    108     -21.8976      1.00000
    109     -21.8974      1.00000
    110     -21.8571      1.00000
    111     -21.8454      1.00000
    112     -21.8208      1.00000
    113     -21.7872      1.00000
    114     -21.7853      1.00000
    115     -21.7584      1.00000
    116     -21.7340      1.00000
    117     -21.7317      1.00000
    118     -21.7263      1.00000
    119     -21.7260      1.00000
    120     -21.7242      1.00000
    121     -21.7185      1.00000
    122     -21.7023      1.00000
    123     -21.6955      1.00000
    124     -21.6896      1.00000
    125     -21.6893      1.00000
    126     -21.6855      1.00000
    127     -21.6841      1.00000
    128     -21.6813      1.00000
    129     -21.6776      1.00000
    130     -21.6773      1.00000
    131     -21.6679      1.00000
    132     -21.6671      1.00000
    133     -21.6632      1.00000
    134     -21.6599      1.00000
    135     -21.6585      1.00000
    136     -21.6436      1.00000
    137     -21.6417      1.00000
    138     -21.6329      1.00000
    139     -21.6274      1.00000
    140     -21.6261      1.00000
    141     -21.6136      1.00000
    142     -21.6117      1.00000
    143     -21.6058      1.00000
    144     -21.5996      1.00000
    145     -21.5990      1.00000
    146     -21.5890      1.00000
    147     -21.5888      1.00000
    148     -21.5885      1.00000
    149     -12.5783      1.00000
    150     -12.1279      1.00000
    151     -12.0681      1.00000
    152     -11.8941      1.00000
    153     -11.8919      1.00000
    154     -11.8508      1.00000
    155     -11.8495      1.00000
    156     -11.5964      1.00000
    157     -11.5950      1.00000
    158     -11.3895      1.00000
    159     -11.3395      1.00000
    160     -11.3382      1.00000
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    162     -11.2970      1.00000
    163     -11.2967      1.00000
    164     -11.2636      1.00000
    165     -11.2540      1.00000
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    167     -10.1868      1.00000
    168     -10.0184      1.00000
    169     -10.0171      1.00000
    170      -9.9585      1.00000
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    172      -9.9555      1.00000
    173      -9.8998      1.00000
    174      -9.7332      1.00000
    175      -9.7321      1.00000
    176      -9.5539      1.00000
    177      -9.5517      1.00000
    178      -9.1273      1.00000
    179      -9.1253      1.00000
    180      -9.1167      1.00000
    181      -9.1160      1.00000
    182      -9.0399      1.00000
    183      -8.9833      1.00000
    184      -8.9641      1.00000
    185      -8.9609      1.00000
    186      -8.9024      1.00000
    187      -8.8901      1.00000
    188      -8.8896      1.00000
    189      -8.8103      1.00000
    190      -8.8094      1.00000
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    192      -8.7708      1.00000
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    194      -8.7326      1.00000
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    198      -8.7074      1.00000
    199      -8.5809      1.00000
    200      -8.5422      1.00000
    201      -8.5399      1.00000
    202      -8.5382      1.00000
    203      -8.5248      1.00000
    204      -8.5177      1.00000
    205      -8.4966      1.00000
    206      -8.4960      1.00000
    207      -8.4484      1.00000
    208      -8.4368      1.00000
    209      -8.4269      1.00000
    210      -8.4250      1.00000
    211      -8.4030      1.00000
    212      -8.4018      1.00000
    213      -8.3551      1.00000
    214      -8.2092      1.00000
    215      -8.2061      1.00000
    216      -8.1406      1.00000
    217      -8.1402      1.00000
    218      -8.1118      1.00000
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    220      -7.9461      1.00000
    221      -6.5606      1.00000
    222      -6.4509      1.00000
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    225      -6.3892      1.00000
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    239      -6.1440      1.00000
    240      -6.1090      1.00000
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    242      -6.0562      1.00000
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    256      -5.4053      1.00000
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    265      -5.2144      1.00000
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    457       8.1844      0.00000
    458       8.2173      0.00000
    459       8.2523      0.00000
    460       8.2679      0.00000
    461       8.3372      0.00000
    462       8.3565      0.00000
    463       8.3645      0.00000
    464       8.3936      0.00000
    465       8.4137      0.00000
    466       8.4501      0.00000
    467       8.4691      0.00000
    468       8.4750      0.00000
    469       8.5215      0.00000
    470       8.5505      0.00000
    471       8.5811      0.00000
    472       8.6688      0.00000
    473       8.7328      0.00000
    474       8.7550      0.00000
    475       8.7875      0.00000
    476       8.8071      0.00000
    477       8.8269      0.00000
    478       8.8417      0.00000
    479       8.8639      0.00000
    480       8.9052      0.00000
    481       8.9442      0.00000
    482       8.9758      0.00000
    483       9.0007      0.00000
    484       9.0211      0.00000
    485       9.0439      0.00000
    486       9.0581      0.00000
    487       9.1008      0.00000
    488       9.1432      0.00000
    489       9.1812      0.00000
    490       9.2171      0.00000
    491       9.2511      0.00000
    492       9.2889      0.00000
    493       9.3224      0.00000
    494       9.3610      0.00000
    495       9.4228      0.00000
    496       9.4569      0.00000
    497       9.5066      0.00000
    498       9.5488      0.00000
    499       9.6134      0.00000
    500       9.6516      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.041  16.001 -16.289   0.001  -0.058  -0.001   0.001  -0.053
 16.001   3.729  -6.570  -0.000   0.014   0.000  -0.000   0.014
-16.289  -6.570  15.445   0.000  -0.018  -0.000   0.000  -0.002
  0.001  -0.000   0.000 -73.100   0.001  -0.001 -63.738   0.001
 -0.058   0.014  -0.018   0.001 -73.076  -0.000   0.001 -63.716
 -0.001   0.000  -0.000  -0.001  -0.000 -73.099  -0.001  -0.000
  0.001  -0.000   0.000 -63.738   0.001  -0.001 -55.629   0.001
 -0.053   0.014  -0.002   0.001 -63.716  -0.000   0.001 -55.610
 -0.001   0.000  -0.000  -0.001  -0.000 -63.736  -0.001  -0.000
  0.000  -0.000   0.001   8.720   0.000  -0.000   5.130   0.000
 -0.067  -0.010   0.071   0.000   8.721  -0.000   0.000   5.132
 -0.001  -0.000   0.000  -0.000  -0.000   8.720  -0.000  -0.000
 -0.001   0.000  -0.000  -0.002  -0.000   0.006  -0.002  -0.000
  0.001  -0.000   0.001  -0.057   0.000  -0.000  -0.048   0.000
  0.015   0.000  -0.006  -0.000  -0.070   0.001  -0.000  -0.062
 -0.000   0.000  -0.000  -0.000  -0.001  -0.057  -0.000  -0.001
  0.001  -0.000   0.001   0.004   0.000   0.000   0.006   0.000
  0.001  -0.000   0.001  -0.002  -0.000   0.008  -0.001  -0.000
 -0.001   0.000  -0.001   0.055  -0.000  -0.000   0.051  -0.000
 -0.013   0.000   0.010   0.000   0.048  -0.001   0.000   0.048
  0.000  -0.000   0.000  -0.000   0.001   0.055  -0.000   0.001
 -0.001   0.000  -0.001   0.009   0.000   0.004   0.006   0.000
 -0.000   0.000  -0.000   0.006   0.000  -0.020   0.006   0.000
  0.000  -0.000   0.000  -0.053   0.000   0.000  -0.050   0.000
  0.008   0.002   0.004  -0.000  -0.028   0.000  -0.000  -0.022
 -0.000   0.000   0.000   0.000  -0.001  -0.054   0.000  -0.001
  0.000  -0.000   0.000  -0.020  -0.000  -0.007  -0.021  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001  -0.000  -0.000   0.002
  0.000  -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.001  -0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005   0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000   0.000  -0.013  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.991  16.008 -16.328   0.001  -0.051  -0.001   0.001  -0.044
 16.008   3.755  -6.479  -0.000   0.012   0.000  -0.000   0.009
-16.328  -6.479  15.928   0.001   0.012  -0.000   0.000   0.006
  0.001  -0.000   0.001 -73.166   0.000  -0.000 -63.798   0.000
 -0.051   0.012   0.012   0.000 -73.132  -0.000   0.000 -63.771
 -0.001   0.000  -0.000  -0.000  -0.000 -73.166  -0.000  -0.000
  0.001  -0.000   0.000 -63.798   0.000  -0.000 -55.679   0.000
 -0.044   0.009   0.006   0.000 -63.771  -0.000   0.000 -55.656
 -0.001   0.000  -0.000  -0.000  -0.000 -63.798  -0.000  -0.000
  0.001  -0.000  -0.001   8.608  -0.001   0.001   5.045  -0.001
 -0.037  -0.004  -0.022  -0.001   8.630   0.000  -0.001   5.066
 -0.001  -0.000   0.000   0.001   0.000   8.606   0.001   0.000
 -0.000  -0.000   0.000  -0.005  -0.000   0.014  -0.005  -0.000
  0.000   0.000  -0.001  -0.049   0.000  -0.000  -0.044   0.000
  0.021  -0.006   0.005  -0.000  -0.079   0.001  -0.000  -0.072
 -0.000  -0.000   0.000  -0.000  -0.001  -0.049  -0.000  -0.001
 -0.000   0.000  -0.001   0.013   0.000   0.004   0.013   0.000
 -0.001   0.000   0.001   0.002   0.000  -0.002   0.002   0.000
  0.000  -0.000  -0.001   0.042  -0.000   0.000   0.035  -0.000
 -0.024   0.004   0.014   0.000   0.052  -0.001   0.000   0.046
  0.000   0.000   0.000   0.000   0.001   0.042   0.000   0.001
  0.001  -0.000  -0.001  -0.001  -0.000   0.000  -0.002  -0.000
  0.001   0.000  -0.000   0.001  -0.000  -0.007   0.002   0.000
 -0.001  -0.001   0.000  -0.010   0.001  -0.000  -0.009   0.001
  0.024   0.003  -0.002  -0.000  -0.003   0.000  -0.000   0.003
  0.000   0.000   0.000  -0.000  -0.001  -0.011   0.000  -0.001
 -0.002  -0.001   0.000  -0.009  -0.000  -0.003  -0.012  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.000   0.003   0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.000  -0.013  -0.000   0.001  -0.010
 -0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.004  -0.002  -0.000   0.001  -0.001  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.007   1.038  -0.001   0.003   0.280   0.000  -0.003  -0.300  -0.000   0.000   0.009  -0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.003  -0.000   2.186   0.004  -0.001  -0.221  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.211   0.001   0.000   0.007  -0.000  -0.000   0.000  -0.084   0.000
 -0.000   0.000   0.000  -0.001  -0.001   2.191   0.001   0.001  -0.227  -0.000  -0.000   0.007   0.127  -0.001  -0.000   0.097
 -0.000  -0.003   0.000  -0.221  -0.004   0.001   0.264   0.005  -0.001  -0.007  -0.000   0.000   0.042  -0.103   0.001   0.000
  0.002  -0.300   0.001  -0.004  -0.211   0.001   0.005   0.252  -0.001  -0.000  -0.007   0.000   0.001  -0.000   0.093  -0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.227  -0.001  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
  0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.000   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.004   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000  -0.000   0.002
  0.000   0.002   0.000  -0.039  -0.000   0.127   0.042   0.001  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.103  -0.000   0.001   0.002  -0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.093   0.000  -0.000  -0.004  -0.000   0.000   0.000   1.999   0.000
  0.000   0.001   0.000  -0.000   0.000   0.097   0.000  -0.000  -0.105  -0.000   0.000   0.002  -0.000   0.000   0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.043   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005   0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.006  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.006
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.004   0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005   0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006   0.000
 -0.000   0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.002   0.000  -0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.354  -0.001  -0.006  -0.385   0.001   0.000   0.011  -0.000  -0.002   0.002  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.011   0.074  -0.001  -0.000
 -0.000   0.354  -0.000   0.002   0.133  -0.000  -0.002  -0.147   0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.024   0.000   0.000  -0.030  -0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.011  -0.080   0.001   0.000
  0.000  -0.385   0.001  -0.002  -0.147   0.000   0.003   0.163  -0.000  -0.000  -0.005   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.030  -0.000  -0.000   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.081
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.005   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.011   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.074   0.000   0.000  -0.081  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.000   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000   0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000   0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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      0.2686: real time      0.2695
    STRESS:  cpu time      2.6672: real time      2.6757
    FORCOR:  cpu time      0.4342: real time      0.4354
    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   731.21496   731.21496   731.21496
  Ewald     678.58713   688.17480 -2958.07632    -0.15036   -13.31589    -4.06275
  Hartree 21287.87215 21298.90732 18014.36374    -0.94297   -12.18161    -3.92067
  E(xc)   -4263.02501 -4263.01666 -4262.64382     0.01118     0.00466    -0.00133
  Local  -38097.08470-38118.10951-31194.25132     1.06502    25.55884     8.00572
  n-local  1639.85886  1639.89693  1639.35252     0.01297    -0.02741     0.01409
  augment  4108.34283  4108.37892  4109.77606     0.03887    -0.02200    -0.03056
  Kinetic 13914.35378 13914.70307 13920.39105    -0.03955    -0.02270    -0.03427
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12000     0.14983     0.12687    -0.00483    -0.00611    -0.02978
  in kB       0.07855     0.09807     0.08304    -0.00316    -0.00400    -0.01949
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.72
      direct lattice vectors                 reciprocal lattice vectors
    13.782068558 -0.000126164  0.000126243     0.072558432  0.041892988  0.000001378
    -6.891470367 11.935990041 -0.000766792     0.000000767  0.083780674  0.000005863
     0.000318658 -0.001041196 14.879570010    -0.000000616  0.000003962  0.067206243

  length of vectors
    13.782068559 13.782605801 14.879570050     0.083783939  0.083780674  0.067206244


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.390E+01 0.262E+01 -.180E+03   0.378E+01 -.263E+01 0.168E+03   0.338E-01 0.667E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.411E+00 0.648E+00 -.800E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.834E+00 0.100E-01 -.832E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.394E+00 -.750E+00 -.801E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.786E+02 0.122E+03   0.499E+00 0.131E+00 0.341E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.406E+00 0.343E+00 0.388E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.143E+00 -.555E+00 0.361E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.379E+00 -.790E+00 -.762E+00
   -.169E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.447E+00 0.644E+00 -.770E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.550E+00 0.681E+00 0.526E+00
   0.413E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.336E+00 -.880E+00 0.525E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.757E+00 0.728E-01 0.403E+00
   -.348E+03 0.332E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.552E-01 0.588E+00 0.584E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.835E+00 -.473E-01 -.696E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.932E+00 0.335E-01 0.503E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.494E+00 0.587E+00 0.466E+00
   0.193E+03 0.128E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.277E+00 -.716E+00 0.416E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.541E+00 -.318E+00 0.664E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.564E+00 -.248E+00 0.603E+00
   -.276E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.154E+00 0.194E+00 0.209E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.180E+00 0.187E+00 0.290E+00
   0.101E+03 0.421E+02 -.925E+02   -.101E+03 -.422E+02 0.922E+02   -.260E+00 0.523E-01 0.303E+00
   0.168E+03 0.142E+03 -.106E+03   -.168E+03 -.143E+03 0.105E+03   0.448E+00 0.470E+00 0.395E+00
   0.111E+03 0.325E+02 -.662E+02   -.111E+03 -.325E+02 0.660E+02   -.243E+00 0.362E-01 0.210E+00
   0.395E+02 -.217E+03 -.106E+03   -.397E+02 0.217E+03 0.106E+03   0.186E+00 -.643E+00 0.425E+00
   0.778E+02 -.862E+02 0.666E+02   -.777E+02 0.860E+02 -.662E+02   -.116E+00 0.268E+00 -.373E+00
   0.144E+03 -.746E+02 0.127E+03   -.144E+03 0.743E+02 -.127E+03   -.122E+00 0.321E+00 0.123E+00
   -.867E+02 0.662E+02 -.924E+02   0.867E+02 -.659E+02 0.921E+02   0.705E-01 -.227E+00 0.304E+00
   -.207E+03 0.737E+02 -.106E+03   0.207E+03 -.738E+02 0.106E+03   -.620E+00 0.194E+00 0.427E+00
   -.836E+02 0.800E+02 -.663E+02   0.836E+02 -.798E+02 0.661E+02   0.927E-01 -.210E+00 0.213E+00
   0.365E+02 0.111E+03 0.664E+02   -.363E+02 -.111E+03 -.661E+02   -.195E+00 -.239E+00 -.378E+00
   -.114E+03 -.239E+02 0.658E+02   0.114E+03 0.239E+02 -.654E+02   0.294E+00 -.498E-01 -.362E+00
   -.732E+01 0.162E+03 0.127E+03   0.750E+01 -.162E+03 -.127E+03   -.197E+00 -.265E+00 0.117E+00
   0.149E+02 0.110E+03 0.819E+02   -.148E+02 -.110E+03 -.815E+02   -.159E+00 -.237E+00 -.428E+00
   -.137E+03 -.874E+02 0.127E+03   0.136E+03 0.874E+02 -.127E+03   0.318E+00 -.328E-01 0.108E+00
   0.878E+02 -.678E+02 0.818E+02   -.877E+02 0.675E+02 -.814E+02   -.114E+00 0.247E+00 -.418E+00
   -.103E+03 -.425E+02 0.819E+02   0.103E+03 0.425E+02 -.814E+02   0.272E+00 -.193E-01 -.436E+00
   -.160E+03 0.154E+02 -.199E+03   0.163E+03 -.412E+02 0.211E+03   -.326E+01 0.258E+02 -.124E+02
   -.148E+03 0.111E+02 -.219E+03   0.152E+03 -.373E+02 0.231E+03   -.389E+01 0.263E+02 -.114E+02
   0.643E+02 -.134E+03 -.220E+03   -.435E+02 0.151E+03 0.231E+03   -.209E+02 -.166E+02 -.114E+02
   -.104E+03 -.136E+03 0.201E+03   0.129E+03 0.126E+03 -.214E+03   -.244E+02 0.986E+01 0.124E+02
   0.170E+03 -.213E+02 0.201E+03   -.173E+03 0.472E+02 -.214E+03   0.350E+01 -.259E+02 0.125E+02
   0.724E+02 0.804E+02 -.327E+03   -.520E+02 -.664E+02 0.342E+03   -.205E+02 -.141E+02 -.153E+02
   -.847E+02 -.123E+03 0.212E+03   0.109E+03 0.113E+03 -.224E+03   -.247E+02 0.972E+01 0.118E+02
   0.663E+02 -.146E+03 -.199E+03   -.456E+02 0.162E+03 0.211E+03   -.207E+02 -.158E+02 -.123E+02
   0.149E+03 -.114E+02 0.212E+03   -.153E+03 0.376E+02 -.224E+03   0.396E+01 -.263E+02 0.118E+02
   0.834E+02 0.319E+02 0.307E+03   -.851E+02 -.663E+01 -.321E+03   0.171E+01 -.253E+02 0.140E+02
   0.348E+02 -.105E+03 -.328E+03   -.327E+02 0.805E+02 0.343E+03   -.212E+01 0.248E+02 -.152E+02
   -.144E+02 -.879E+02 0.308E+03   0.372E+02 0.767E+02 -.322E+03   -.228E+02 0.112E+02 0.141E+02
   0.839E+02 0.123E+03 -.219E+03   -.109E+03 -.113E+03 0.230E+03   0.248E+02 -.979E+01 -.114E+02
   -.665E+02 0.156E+03 0.201E+03   0.458E+02 -.172E+03 -.214E+03   0.207E+02 0.156E+02 0.126E+02
   -.106E+03 0.232E+02 -.329E+03   0.832E+02 -.128E+02 0.344E+03   0.227E+02 -.105E+02 -.152E+02
   -.646E+02 0.134E+03 0.211E+03   0.439E+02 -.150E+03 -.223E+03   0.208E+02 0.165E+02 0.117E+02
   0.933E+02 0.130E+03 -.199E+03   -.117E+03 -.120E+03 0.211E+03   0.240E+02 -.101E+02 -.123E+02
   -.695E+02 0.551E+02 0.306E+03   0.485E+02 -.691E+02 -.320E+03   0.211E+02 0.140E+02 0.139E+02
   -.250E+03 -.255E+03 0.333E+02   0.248E+03 0.282E+03 -.190E+02   0.226E+01 -.272E+02 -.144E+02
   -.208E+03 -.243E+03 0.911E+01   0.205E+03 0.269E+03 0.461E+01   0.328E+01 -.265E+02 -.138E+02
   0.314E+03 -.595E+02 0.863E+01   -.335E+03 0.435E+02 0.513E+01   0.213E+02 0.160E+02 -.138E+02
   -.176E+03 0.311E+03 0.143E+01   0.202E+03 -.322E+03 0.111E+02   -.259E+02 0.107E+02 -.126E+02
   -.182E+03 -.310E+03 0.144E+01   0.178E+03 0.338E+03 0.112E+02   0.360E+01 -.279E+02 -.126E+02
   0.361E+03 -.259E+01 0.196E+01   -.383E+03 -.144E+02 0.105E+02   0.226E+02 0.171E+02 -.125E+02
   -.106E+03 0.302E+03 0.873E+01   0.130E+03 -.312E+03 0.500E+01   -.245E+02 0.104E+02 -.138E+02
   0.345E+03 -.889E+02 0.341E+02   -.367E+03 0.733E+02 -.198E+02   0.223E+02 0.156E+02 -.143E+02
   -.953E+02 0.344E+03 0.334E+02   0.120E+03 -.355E+03 -.191E+02   -.246E+02 0.116E+02 -.144E+02
   0.802E+02 -.358E+03 -.312E+02   -.104E+03 0.369E+03 0.171E+02   0.244E+02 -.111E+02 0.142E+02
   -.315E+03 0.600E+02 -.232E+02   0.336E+03 -.442E+02 0.959E+01   -.213E+02 -.159E+02 0.136E+02
   0.156E+03 -.320E+03 0.287E+01   -.182E+03 0.332E+03 -.149E+02   0.262E+02 -.119E+02 0.121E+02
   0.105E+03 -.302E+03 -.234E+02   -.129E+03 0.313E+03 0.979E+01   0.244E+02 -.105E+02 0.136E+02
   -.355E+03 0.259E+02 0.345E+01   0.379E+03 -.923E+01 -.156E+02   -.234E+02 -.167E+02 0.122E+02
   -.354E+03 0.109E+03 -.318E+02   0.377E+03 -.931E+02 0.178E+02   -.223E+02 -.156E+02 0.141E+02
   0.270E+03 0.250E+03 -.321E+02   -.268E+03 -.277E+03 0.181E+02   -.262E+01 0.268E+02 0.141E+02
   0.209E+03 0.242E+03 -.230E+02   -.206E+03 -.269E+03 0.940E+01   -.312E+01 0.264E+02 0.137E+02
   0.200E+03 0.295E+03 0.370E+01   -.197E+03 -.323E+03 -.158E+02   -.271E+01 0.286E+02 0.122E+02
   0.609E+02 -.163E+03 -.270E+03   -.397E+02 0.169E+03 0.289E+03   -.213E+02 -.587E+01 -.183E+02
   0.605E+02 -.164E+03 -.301E+03   -.394E+02 0.170E+03 0.320E+03   -.212E+02 -.662E+01 -.192E+02
   0.111E+03 0.134E+03 -.301E+03   -.127E+03 -.119E+03 0.320E+03   0.163E+02 -.151E+02 -.191E+02
   -.592E+02 0.169E+03 0.273E+03   0.379E+02 -.175E+03 -.291E+03   0.213E+02 0.637E+01 0.184E+02
   -.113E+03 -.134E+03 0.272E+03   0.129E+03 0.119E+03 -.290E+03   -.159E+02 0.155E+02 0.183E+02
   0.255E+03 0.218E+03 -.351E+03   -.272E+03 -.203E+03 0.371E+03   0.170E+02 -.150E+02 -.198E+02
   -.601E+02 0.166E+03 0.287E+03   0.390E+02 -.173E+03 -.306E+03   0.212E+02 0.669E+01 0.190E+02
   0.110E+03 0.134E+03 -.271E+03   -.126E+03 -.118E+03 0.289E+03   0.157E+02 -.156E+02 -.184E+02
   -.113E+03 -.135E+03 0.287E+03   0.130E+03 0.120E+03 -.305E+03   -.164E+02 0.150E+02 0.189E+02
   -.166E+03 -.164E+03 0.359E+03   0.181E+03 0.149E+03 -.379E+03   -.159E+02 0.155E+02 0.198E+02
   0.608E+02 -.333E+03 -.348E+03   -.394E+02 0.340E+03 0.367E+03   -.215E+02 -.772E+01 -.196E+02
   -.600E+02 0.226E+03 0.358E+03   0.387E+02 -.232E+03 -.378E+03   0.213E+02 0.611E+01 0.197E+02
   0.174E+03 -.312E+02 0.273E+03   -.169E+03 0.527E+02 -.292E+03   -.520E+01 -.216E+02 0.184E+02
   -.172E+03 0.293E+02 -.301E+03   0.167E+03 -.509E+02 0.320E+03   0.493E+01 0.217E+02 -.191E+02
   0.225E+03 -.611E+02 0.359E+03   -.220E+03 0.826E+02 -.379E+03   -.535E+01 -.215E+02 0.198E+02
   0.174E+03 -.307E+02 0.288E+03   -.169E+03 0.523E+02 -.307E+03   -.477E+01 -.217E+02 0.191E+02
   -.171E+03 0.286E+02 -.271E+03   0.166E+03 -.500E+02 0.289E+03   0.564E+01 0.214E+02 -.184E+02
   -.317E+03 0.112E+03 -.348E+03   0.313E+03 -.134E+03 0.368E+03   0.416E+01 0.224E+02 -.197E+02
   0.152E+03 -.300E+03 -.561E+02   -.162E+03 0.318E+03 0.359E+02   0.107E+02 -.182E+02 0.203E+02
   0.163E+03 -.291E+03 -.920E+02   -.173E+03 0.310E+03 0.720E+02   0.101E+02 -.190E+02 0.201E+02
   0.171E+03 0.286E+03 -.917E+02   -.182E+03 -.305E+03 0.717E+02   0.113E+02 0.183E+02 0.200E+02
   -.333E+03 0.436E+01 -.918E+02   0.355E+03 -.499E+01 0.718E+02   -.215E+02 0.632E+00 0.201E+02
   0.225E+03 0.371E+03 -.405E+02   -.234E+03 -.388E+03 0.193E+02   0.884E+01 0.171E+02 0.213E+02
   0.185E+03 0.281E+03 -.564E+02   -.195E+03 -.299E+03 0.362E+02   0.105E+02 0.183E+02 0.203E+02
   -.336E+03 0.194E+02 -.563E+02   0.357E+03 -.194E+02 0.361E+02   -.211E+02 -.845E-01 0.203E+02
   -.434E+03 0.814E+01 -.406E+02   0.453E+03 -.706E+01 0.195E+02   -.193E+02 -.108E+01 0.213E+02
   0.210E+03 -.381E+03 -.403E+02   -.221E+03 0.397E+03 0.191E+02   0.106E+02 -.163E+02 0.213E+02
   0.332E+03 -.247E+02 0.474E+02   -.354E+03 0.244E+02 -.271E+02   0.215E+02 0.241E+00 -.203E+02
   -.145E+03 0.300E+03 0.470E+02   0.156E+03 -.318E+03 -.267E+02   -.110E+02 0.183E+02 -.204E+02
   0.429E+03 -.195E+02 0.104E+03   -.449E+03 0.202E+02 -.847E+02   0.197E+02 -.735E+00 -.199E+02
   0.335E+03 -.894E+01 0.811E+02   -.356E+03 0.936E+01 -.607E+02   0.213E+02 -.430E+00 -.204E+02
   -.160E+03 0.295E+03 0.810E+02   0.171E+03 -.313E+03 -.606E+02   -.104E+02 0.186E+02 -.204E+02
   -.197E+03 0.381E+03 0.104E+03   0.207E+03 -.398E+03 -.845E+02   -.925E+01 0.174E+02 -.199E+02
   -.187E+03 -.275E+03 0.468E+02   0.198E+03 0.294E+03 -.264E+02   -.104E+02 -.187E+02 -.204E+02
   -.176E+03 -.287E+03 0.810E+02   0.187E+03 0.305E+03 -.606E+02   -.110E+02 -.184E+02 -.204E+02
   -.233E+03 -.361E+03 0.105E+03   0.244E+03 0.378E+03 -.847E+02   -.107E+02 -.167E+02 -.199E+02
 -----------------------------------------------------------------------------------------------
   0.441E+00 0.164E+01 -.118E+02   -.540E-12 0.682E-12 -.938E-12   -.606E+00 -.182E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88627      3.98158      5.88809        -0.084270      0.058139      0.068146
     -3.74853     11.90239     13.36372         0.000975     -0.000621     -0.000720
     -1.54164      2.73859     13.36351         0.001320     -0.002302     -0.000339
      5.29169      9.23137     13.36345         0.004996     -0.004530     -0.001613
      8.43713      9.19514      1.54685         0.000272     -0.003503      0.004001
      1.60167      2.71036      1.54826         0.006315      0.000681      0.000582
     10.63605      0.03283      1.54864        -0.000743      0.000931      0.000864
     -1.59756      5.25376      8.39823         0.003134     -0.001171     -0.003020
      3.14179      7.92416      8.39809         0.000856     -0.001891     -0.002210
     10.01709      3.94532      3.43203         0.005801     -0.006647     -0.005322
      5.29924      1.28850      3.43245        -0.006118     -0.004918     -0.004504
      1.54533      5.21766     11.45308         0.004492      0.001320      0.001399
      8.43262      1.24397      6.49191         0.005096     -0.003966      0.002905
     -1.54182     10.69686      8.39768        -0.003991     -0.003137     -0.005118
      5.35724      6.70360      3.43151         0.004527      0.003382      0.000179
      1.60047     10.66554     11.45513         0.000482      0.003214      0.007356
     -3.14188      7.99140     11.45259         0.004149     -0.001414     -0.001810
      8.48978      6.68016      6.49065        -0.000075      0.003882     -0.002453
      3.75938      4.01292      6.48961         0.005451      0.006838     -0.001854
     -1.54125      2.74413      1.62647         0.000276     -0.001408     -0.000240
     -1.53066     10.69848     11.53264        -0.000090      0.000606     -0.000663
     -1.60339      5.26352     11.53375         0.001047     -0.000721      0.001521
      5.28391      1.28485      6.59527         0.004275      0.002290     -0.001308
      5.28709      9.23130      1.62626         0.002430      0.001204     -0.003029
      5.36390      6.72399      6.59133         0.001644     -0.002481     -0.004129
     -3.13876      7.99468      8.31428        -0.000509     -0.001283     -0.001586
      3.75073      4.02720      3.33773         0.000919     -0.002544     -0.005391
      3.13699      7.91569     11.53267         0.000350     -0.001195     -0.000089
     10.02566      3.93399      6.59369         0.005958      0.004127      0.000229
     -3.74513     11.90004      1.62604        -0.000656      0.000242     -0.001645
      1.54257      5.21495      8.31357        -0.001364      0.000555     -0.000420
      1.60655     10.66558      8.31535        -0.001265      0.001354     -0.003018
      8.42098      1.23386      3.33890         0.001347     -0.003563      0.001302
      8.42490      9.19748     13.28647         0.000338      0.000038     -0.002714
      8.50642      6.67763      3.33852         0.003349     -0.002174     -0.001754
     10.64685      0.04233     13.28774        -0.001243     -0.000038     -0.004962
      1.60687      2.69798     13.28917         0.001700      0.000796     -0.004024
     11.78274      1.30281      1.86879         0.009537      0.001898     -0.007654
     -1.97388      9.24920     11.75045         0.005548     -0.004941      0.001999
     -0.12682      5.60408     11.75163        -0.005617      0.007819      0.001534
     -2.11120      6.88496      8.07572         0.003859     -0.009579     -0.002571
      1.99197      6.65893      8.07278         0.009672     -0.001041     -0.003384
      6.76128      1.61904      6.89340        -0.014387     -0.010998      0.008819
      4.78855     10.87120     13.05847         0.005732      0.006232     -0.004600
      6.76463      9.55500      1.86653        -0.006123      0.004073     -0.004677
     -4.91542     10.64613     13.05776        -0.005935     -0.001842     -0.003012
      8.91329      2.65387      3.06296        -0.005240      0.006350     -0.005670
      4.92379      5.27325      6.88763        -0.003410      0.004717     -0.001167
      4.73381      2.89067      3.06097         0.003008      0.019084     -0.004155
      2.10347      9.02401     11.75061        -0.006557     -0.004215      0.001017
      0.13012     10.34115      8.07051         0.000702      0.003652     -0.003777
      8.98888      5.03974      6.89037         0.010173      0.012059      0.014164
      0.13114      2.35782     13.06137         0.002193     -0.006793     -0.003720
      2.12730      1.08195      1.86720        -0.004966     -0.007082     -0.006537
      7.02935      6.39606      3.06598        -0.007332     -0.008166      0.000797
     11.47184      3.70845      2.51701        -0.018960     -0.010486      0.009813
     -2.32443     11.64611     12.41673         0.001527     -0.000428     -0.001341
     -2.02791      4.10268     12.41817         0.002833      0.002569     -0.004382
     11.26775      4.13976      7.44304        -0.004613     -0.014419     -0.013331
      4.56648      7.69687      7.44217         0.005861      0.016259     -0.002798
      4.83264      0.10836      7.44298        -0.016394     -0.003526     -0.001651
      4.35417      8.12891     12.41746         0.002682     -0.000612      0.000347
      4.83740      8.08193      2.51528         0.016356     -0.017829      0.014838
      4.36593      0.14851      2.51713         0.006178      0.019535      0.014471
     -4.35485      7.79816      7.42195         0.004726      0.014496     -0.001112
      2.03272      3.85767     12.40161        -0.001675      0.001477     -0.003251
      2.49400      3.84905      2.49804         0.003539     -0.017702     -0.004908
      2.53694     11.76681     12.40170         0.006553     -0.002611      0.001007
      8.97904      7.85379      2.49618        -0.017863      0.015034     -0.010333
      2.05369     11.81463      7.42420         0.011798     -0.012820      0.002058
      2.32151      4.25897      7.42263        -0.008473     -0.007107     -0.004047
     -4.56451      8.24953     12.39954         0.002330     -0.000577     -0.001342
      9.20279      0.23598      2.49664         0.018155      0.004705     -0.009763
     -0.06581      2.85035      1.97899        -0.003175      0.015382      0.009693
     -0.06113     10.82196     11.90433         0.005662      0.003166      0.001328
     -2.44493      6.47512     11.90369        -0.003274     -0.002814      0.001739
      0.06756      5.09789      7.96133        -0.001575      0.013137     -0.002915
      2.43833      9.44165      7.96474        -0.009423     -0.014588     -0.003066
      4.43704      2.49206      6.97593         0.009889      0.012414      0.001597
      6.95460      9.07188     12.91643        -0.004280     -0.006946     -0.000475
      4.45851     10.45602      1.98098        -0.012542     -0.011955      0.010519
      2.44965      1.48668     12.91922         0.008336     -0.002950     -0.003235
      9.33143      5.45926      2.95623         0.011461      0.025434     -0.011409
      6.83253      6.86329      6.96939         0.001502     -0.009654     -0.003685
      6.95315      1.12596      2.95887         0.004869     -0.025299     -0.010680
     -2.50287      9.32998      7.96115         0.016082     -0.000152     -0.003552
      2.50938      6.58072     11.90261         0.002752     -0.006144     -0.000481
      4.39089      5.35228      2.95624        -0.021703      0.008455     -0.007874
     11.27267      1.37803     12.91537        -0.003808      0.002324     -0.001220
     -4.39119     10.56985      1.97974         0.017567     -0.006764      0.009369
      9.41268      2.59274      6.97252        -0.010526     -0.018436      0.003818
     -1.77061      3.12755      0.16351        -0.003179      0.009445      0.005748
     -1.74984     11.09770     10.07310        -0.002912      0.001496      0.004641
     -1.83927      4.87314     10.07410         0.000252     -0.004845     -0.004322
      3.59383      7.90626     10.07342         0.002797     -0.000010     -0.000161
      5.10583      0.92685      5.12453        -0.003505     -0.004158      0.000771
      5.06802      8.84264      0.16322        -0.005922     -0.010557      0.011822
     -3.29792     11.90539      0.16329         0.011523     -0.002100      0.007946
     10.42764      3.96319      5.12390         0.003855      0.001480     -0.000021
      5.13652      7.05748      5.12191        -0.000211     -0.005856      0.006996
     -3.59344      7.98537      9.77334        -0.000402      0.002741     -0.000803
      1.77748      4.82896      9.77376         0.001520     -0.001822     -0.002451
      3.34104      4.03667      4.81256        -0.004316      0.004876      0.009451
     10.19448      0.04647     14.74669        -0.012072     -0.001401      0.001523
      8.64935      8.80364     14.74522         0.006803     -0.011428      0.001365
      8.61961      0.87300      4.81322         0.005907     -0.008064     -0.018806
      1.82235     11.06144      9.77566         0.005066      0.001860      0.001079
      1.83740      3.08985     14.74746         0.007070      0.009692     -0.001029
      8.72404      7.02826      4.81282         0.003319      0.006767      0.000551
 -----------------------------------------------------------------------------------
    total drift:                               -0.164699     -0.175026     -0.075478


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97517115 eV

  energy  without entropy=    -1002.97517115  energy(sigma->0) =    -1002.97517115
 
 d Force =-0.3001049E-04[-0.965E-04, 0.365E-04]  d Energy = 0.9496223E-04-0.125E-03
 d Force =-0.2021559E+00[-0.202E+00,-0.202E+00]  d Ewald  =-0.1508367E+00-0.513E-01


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


    POTLOK:  cpu time      2.1765: real time      2.1860


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


 stress matrix after NEB project (eV)
      0.12000     -0.00503     -0.02978
     -0.00483      0.14983     -0.00613
     -0.02980     -0.00611      0.12687
  FORCES: max atom, RMS     0.122985    0.016925
  FORCE total and by dimension    0.176700    0.084270
  Stress total and by dimension    0.234183    0.149827
 Conjugate gradient step on ions:
 trial-energy change:   -0.000095  1 .order    0.000020   -0.000069    0.000108
  (g-gl).g = 0.142E-03      g.g   = 0.167E-03  gl.gl    = 0.378E-03
 g(Force)  = 0.961E-04   g(Stress)= 0.705E-04 ortho     =-0.739E-05
 gamma     =   0.37508
 trial     =   0.41957
 opt step  =   0.16288  (harmonic =   0.16288) maximal distance =0.00006033
 next E    = -1002.975090   (d E  =  -0.00001)


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


    WAVPRE:  cpu time      0.0171: real time      0.0174
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      42203.62 KBytes
  max/ min on nodes  :       1548.86        907.77

    ORTHCH:  cpu time      0.1509: real time      0.1515
    POTLOK:  cpu time      2.1342: real time      2.1402
    EDDIAG:  cpu time      0.4575: real time      0.4587
    CHARGE:  cpu time      0.1415: real time      0.1419
     LOOP+:  cpu time    104.0760: real time    104.4075


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.4458: real time      0.4474
    SETDIJ:  cpu time      1.6839: real time      1.6887
    TRIAL :  cpu time      1.7297: real time      1.7354
    CORREC:  cpu time      2.9549: real time      2.9640
    CHARGE:  cpu time      0.1825: real time      0.1832
    --------------------------------------------
      LOOP:  cpu time      7.0045: real time      7.0264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1778616E-03  (-0.5451928E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2340905 magnetization      -0.0490047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.17553348
  Ewald energy   TEWEN  =     -1591.10195204
  -Hartree energ DENC   =    -60600.42317596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.84691722
  PAW double counting   =     78883.28031029   -84547.28368084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.88598596
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97499152 eV

  energy without entropy =    -1002.97499152  energy(sigma->0) =    -1002.97499152


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




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


    POTLOK:  cpu time      0.4658: real time      0.4672
    SETDIJ:  cpu time      1.6792: real time      1.6840
    TRIAL :  cpu time      1.7251: real time      1.7309
    CORREC:  cpu time      3.0007: real time      3.0096
    CHARGE:  cpu time      0.1427: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.0141: real time      7.0364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4416647E-04  (-0.1024445E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2323212 magnetization      -0.0490065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.17553348
  Ewald energy   TEWEN  =     -1591.10195204
  -Hartree energ DENC   =    -60600.57906193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85381056
  PAW double counting   =     78883.38365497   -84547.41214411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.71191893
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97503569 eV

  energy without entropy =    -1002.97503569  energy(sigma->0) =    -1002.97503569


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




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


    POTLOK:  cpu time      0.4450: real time      0.4464
    SETDIJ:  cpu time      1.6755: real time      1.6802
    TRIAL :  cpu time      1.7840: real time      1.7899
    CORREC:  cpu time      3.0115: real time      3.0208
    EDDIAG:  cpu time      0.4587: real time      0.4605
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5263: real time      7.5503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1637221E-05  (-0.7767426E-05)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2321223 magnetization      -0.0490053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.17553348
  Ewald energy   TEWEN  =     -1591.10195204
  -Hartree energ DENC   =    -60600.62094395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.85773244
  PAW double counting   =     78883.20343254   -84547.12145995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.78441886
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97503405 eV

  energy without entropy =    -1002.97503405  energy(sigma->0) =    -1002.97503405


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


  average scaling for gradient   0.8168


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.4985       2-105.7664       3-105.7674       4-105.7684       5-105.7178
       6-105.7169       7-105.7170       8-105.8191       9-105.8150      10-105.7580
      11-105.7591      12-105.7938      13-105.9049      14-105.8117      15-105.7609
      16-105.7946      17-105.7946      18-105.9122      19-105.9134      20 -84.8742
      21 -84.9509      22 -84.9510      23 -85.0948      24 -84.8758      25 -85.1022
      26 -84.9705      27 -84.8816      28 -84.9493      29 -85.0983      30 -84.8749
      31 -84.9687      32 -84.9644      33 -84.8802      34 -84.9188      35 -84.8789
      36 -84.9182      37 -84.9161      38-125.1808      39-125.2565      40-125.2569
      41-125.2763      42-125.2734      43-125.5260      44-125.2223      45-125.1839
      46-125.2236      47-125.1641      48-125.5362      49-125.1631      50-125.2573
      51-125.2684      52-125.5331      53-125.2216      54-125.1833      55-125.1623
      56-125.0871      57-125.1841      58-125.1852      59-125.2775      60-125.2756
      61-125.2672      62-125.1846      63-125.0883      64-125.0891      65-125.2082
      66-125.1657      67-125.0794      68-125.1686      69-125.0805      70-125.2002
      71-125.2028      72-125.1677      73-125.0791      74-125.1272      75-125.2060
      76-125.2051      77-125.2287      78-125.2249      79-125.3456      80-125.1739
      81-125.1289      82-125.1703      83-125.1266      84-125.3517      85-125.1313
      86-125.2332      87-125.2006      88-125.1350      89-125.1742      90-125.1260
      91-125.3426      92-125.1674      93-125.2431      94-125.2403      95-125.2395
      96-125.3292      97-125.1708      98-125.1692      99-125.3299     100-125.3335
     101-125.2469     102-125.2424     103-125.2417     104-125.1885     105-125.1885
     106-125.2377     107-125.2394     108-125.1853     109-125.2350
 
 
 
 E-fermi :   0.7230     XC(G=0):  -6.2613     alpha+bet : -5.9014

 Fermi energy:         0.7229929248

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7434      1.00000
      2    -106.7387      1.00000
      3    -106.7374      1.00000
      4    -106.7302      1.00000
      5    -106.6435      1.00000
      6    -106.6397      1.00000
      7    -106.6365      1.00000
      8    -106.6191      1.00000
      9    -106.6183      1.00000
     10    -106.6180      1.00000
     11    -106.5926      1.00000
     12    -106.5918      1.00000
     13    -106.5908      1.00000
     14    -106.5852      1.00000
     15    -106.5832      1.00000
     16    -106.5823      1.00000
     17    -106.5404      1.00000
     18    -106.5398      1.00000
     19    -106.5396      1.00000
     20     -69.6847      1.00000
     21     -69.6832      1.00000
     22     -69.6366      1.00000
     23     -66.4816      1.00000
     24     -66.4805      1.00000
     25     -66.4734      1.00000
     26     -66.4686      1.00000
     27     -66.4674      1.00000
     28     -66.4601      1.00000
     29     -66.4537      1.00000
     30     -66.4522      1.00000
     31     -66.4449      1.00000
     32     -66.3844      1.00000
     33     -66.3807      1.00000
     34     -66.3776      1.00000
     35     -66.3726      1.00000
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    499       9.5668      0.00000
    500       9.7212      0.00000
 Fermi energy:         0.7229929248

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8399      1.00000
      2    -106.7387      1.00000
      3    -106.7374      1.00000
      4    -106.7302      1.00000
      5    -106.6435      1.00000
      6    -106.6397      1.00000
      7    -106.6365      1.00000
      8    -106.6191      1.00000
      9    -106.6183      1.00000
     10    -106.6180      1.00000
     11    -106.5926      1.00000
     12    -106.5918      1.00000
     13    -106.5908      1.00000
     14    -106.5852      1.00000
     15    -106.5832      1.00000
     16    -106.5823      1.00000
     17    -106.5403      1.00000
     18    -106.5398      1.00000
     19    -106.5396      1.00000
     20     -69.7623      1.00000
     21     -69.7617      1.00000
     22     -69.7083      1.00000
     23     -66.4817      1.00000
     24     -66.4806      1.00000
     25     -66.4735      1.00000
     26     -66.4687      1.00000
     27     -66.4675      1.00000
     28     -66.4602      1.00000
     29     -66.4536      1.00000
     30     -66.4521      1.00000
     31     -66.4448      1.00000
     32     -66.3844      1.00000
     33     -66.3806      1.00000
     34     -66.3776      1.00000
     35     -66.3726      1.00000
     36     -66.3687      1.00000
     37     -66.3655      1.00000
     38     -66.3607      1.00000
     39     -66.3605      1.00000
     40     -66.3599      1.00000
     41     -66.3594      1.00000
     42     -66.3565      1.00000
     43     -66.3530      1.00000
     44     -66.3492      1.00000
     45     -66.3489      1.00000
     46     -66.3485      1.00000
     47     -66.3352      1.00000
     48     -66.3346      1.00000
     49     -66.3340      1.00000
     50     -66.3336      1.00000
     51     -66.3331      1.00000
     52     -66.3319      1.00000
     53     -66.3280      1.00000
     54     -66.3260      1.00000
     55     -66.3252      1.00000
     56     -66.3227      1.00000
     57     -66.3219      1.00000
     58     -66.3208      1.00000
     59     -66.3154      1.00000
     60     -66.3135      1.00000
     61     -66.3122      1.00000
     62     -66.3089      1.00000
     63     -66.3076      1.00000
     64     -66.3071      1.00000
     65     -66.3002      1.00000
     66     -66.2984      1.00000
     67     -66.2976      1.00000
     68     -66.2816      1.00000
     69     -66.2811      1.00000
     70     -66.2806      1.00000
     71     -66.2702      1.00000
     72     -66.2696      1.00000
     73     -66.2694      1.00000
     74     -66.2588      1.00000
     75     -66.2581      1.00000
     76     -66.2580      1.00000
     77     -24.4227      1.00000
     78     -24.3369      1.00000
     79     -24.3342      1.00000
     80     -24.3166      1.00000
     81     -24.2599      1.00000
     82     -24.2518      1.00000
     83     -24.2494      1.00000
     84     -24.1947      1.00000
     85     -24.1923      1.00000
     86     -24.1695      1.00000
     87     -24.1594      1.00000
     88     -24.1590      1.00000
     89     -24.1361      1.00000
     90     -24.1253      1.00000
     91     -24.1233      1.00000
     92     -24.0840      1.00000
     93     -24.0832      1.00000
     94     -24.0731      1.00000
     95     -22.1303      1.00000
     96     -22.1282      1.00000
     97     -22.1157      1.00000
     98     -22.0925      1.00000
     99     -22.0916      1.00000
    100     -22.0497      1.00000
    101     -22.0309      1.00000
    102     -22.0304      1.00000
    103     -22.0136      1.00000
    104     -22.0047      1.00000
    105     -22.0043      1.00000
    106     -21.9394      1.00000
    107     -21.9385      1.00000
    108     -21.8976      1.00000
    109     -21.8975      1.00000
    110     -21.8577      1.00000
    111     -21.8453      1.00000
    112     -21.8207      1.00000
    113     -21.7877      1.00000
    114     -21.7857      1.00000
    115     -21.7592      1.00000
    116     -21.7346      1.00000
    117     -21.7322      1.00000
    118     -21.7267      1.00000
    119     -21.7265      1.00000
    120     -21.7247      1.00000
    121     -21.7188      1.00000
    122     -21.7025      1.00000
    123     -21.6956      1.00000
    124     -21.6898      1.00000
    125     -21.6895      1.00000
    126     -21.6858      1.00000
    127     -21.6841      1.00000
    128     -21.6817      1.00000
    129     -21.6778      1.00000
    130     -21.6776      1.00000
    131     -21.6684      1.00000
    132     -21.6674      1.00000
    133     -21.6632      1.00000
    134     -21.6604      1.00000
    135     -21.6591      1.00000
    136     -21.6438      1.00000
    137     -21.6418      1.00000
    138     -21.6333      1.00000
    139     -21.6273      1.00000
    140     -21.6262      1.00000
    141     -21.6139      1.00000
    142     -21.6121      1.00000
    143     -21.6061      1.00000
    144     -21.5995      1.00000
    145     -21.5989      1.00000
    146     -21.5889      1.00000
    147     -21.5882      1.00000
    148     -21.5879      1.00000
    149     -12.5785      1.00000
    150     -12.1282      1.00000
    151     -12.0683      1.00000
    152     -11.8946      1.00000
    153     -11.8923      1.00000
    154     -11.8511      1.00000
    155     -11.8497      1.00000
    156     -11.5968      1.00000
    157     -11.5952      1.00000
    158     -11.3899      1.00000
    159     -11.3399      1.00000
    160     -11.3386      1.00000
    161     -11.3338      1.00000
    162     -11.2973      1.00000
    163     -11.2970      1.00000
    164     -11.2638      1.00000
    165     -11.2543      1.00000
    166     -11.2536      1.00000
    167     -10.1870      1.00000
    168     -10.0187      1.00000
    169     -10.0172      1.00000
    170      -9.9588      1.00000
    171      -9.9559      1.00000
    172      -9.9556      1.00000
    173      -9.8999      1.00000
    174      -9.7333      1.00000
    175      -9.7324      1.00000
    176      -9.5542      1.00000
    177      -9.5518      1.00000
    178      -9.1274      1.00000
    179      -9.1254      1.00000
    180      -9.1170      1.00000
    181      -9.1162      1.00000
    182      -9.0404      1.00000
    183      -8.9834      1.00000
    184      -8.9645      1.00000
    185      -8.9611      1.00000
    186      -8.9027      1.00000
    187      -8.8903      1.00000
    188      -8.8897      1.00000
    189      -8.8105      1.00000
    190      -8.8097      1.00000
    191      -8.7714      1.00000
    192      -8.7710      1.00000
    193      -8.7590      1.00000
    194      -8.7328      1.00000
    195      -8.7311      1.00000
    196      -8.7103      1.00000
    197      -8.7080      1.00000
    198      -8.7075      1.00000
    199      -8.5812      1.00000
    200      -8.5427      1.00000
    201      -8.5403      1.00000
    202      -8.5384      1.00000
    203      -8.5250      1.00000
    204      -8.5180      1.00000
    205      -8.4969      1.00000
    206      -8.4963      1.00000
    207      -8.4485      1.00000
    208      -8.4369      1.00000
    209      -8.4272      1.00000
    210      -8.4252      1.00000
    211      -8.4031      1.00000
    212      -8.4019      1.00000
    213      -8.3552      1.00000
    214      -8.2096      1.00000
    215      -8.2065      1.00000
    216      -8.1407      1.00000
    217      -8.1402      1.00000
    218      -8.1123      1.00000
    219      -8.0435      1.00000
    220      -7.9462      1.00000
    221      -6.5609      1.00000
    222      -6.4514      1.00000
    223      -6.4478      1.00000
    224      -6.4124      1.00000
    225      -6.3894      1.00000
    226      -6.3439      1.00000
    227      -6.3431      1.00000
    228      -6.3343      1.00000
    229      -6.3331      1.00000
    230      -6.3065      1.00000
    231      -6.2944      1.00000
    232      -6.2760      1.00000
    233      -6.2750      1.00000
    234      -6.2173      1.00000
    235      -6.2025      1.00000
    236      -6.1999      1.00000
    237      -6.1801      1.00000
    238      -6.1799      1.00000
    239      -6.1442      1.00000
    240      -6.1093      1.00000
    241      -6.1089      1.00000
    242      -6.0563      1.00000
    243      -6.0558      1.00000
    244      -6.0112      1.00000
    245      -5.9603      1.00000
    246      -5.9601      1.00000
    247      -5.9442      1.00000
    248      -5.7756      1.00000
    249      -5.6013      1.00000
    250      -5.5829      1.00000
    251      -5.5319      1.00000
    252      -5.5154      1.00000
    253      -5.4649      1.00000
    254      -5.4635      1.00000
    255      -5.4278      1.00000
    256      -5.4056      1.00000
    257      -5.3941      1.00000
    258      -5.3904      1.00000
    259      -5.3885      1.00000
    260      -5.3478      1.00000
    261      -5.3474      1.00000
    262      -5.3157      1.00000
    263      -5.3131      1.00000
    264      -5.2167      1.00000
    265      -5.2146      1.00000
    266      -5.2090      1.00000
    267      -5.1975      1.00000
    268      -5.1358      1.00000
    269      -5.1347      1.00000
    270      -5.1296      1.00000
    271      -5.1286      1.00000
    272      -5.1275      1.00000
    273      -5.1001      1.00000
    274      -5.0979      1.00000
    275      -5.0646      1.00000
    276      -5.0636      1.00000
    277      -5.0633      1.00000
    278      -5.0418      1.00000
    279      -5.0407      1.00000
    280      -5.0368      1.00000
    281      -5.0362      1.00000
    282      -5.0271      1.00000
    283      -5.0253      1.00000
    284      -5.0251      1.00000
    285      -5.0132      1.00000
    286      -5.0128      1.00000
    287      -5.0123      1.00000
    288      -4.9915      1.00000
    289      -4.9909      1.00000
    290      -4.9901      1.00000
    291      -4.9624      1.00000
    292      -4.9567      1.00000
    293      -4.9559      1.00000
    294      -4.9381      1.00000
    295      -4.9375      1.00000
    296      -4.9239      1.00000
    297      -4.9230      1.00000
    298      -4.9216      1.00000
    299      -4.9013      1.00000
    300      -4.8754      1.00000
    301      -4.8752      1.00000
    302      -4.8638      1.00000
    303      -4.8195      1.00000
    304      -4.8185      1.00000
    305      -4.7978      1.00000
    306      -4.7631      1.00000
    307      -4.7627      1.00000
    308      -4.7463      1.00000
    309      -4.7457      1.00000
    310      -4.6676      1.00000
    311      -4.0756      1.00000
    312      -4.0712      1.00000
    313      -3.9940      1.00000
    314      -3.9831      1.00000
    315      -3.9816      1.00000
    316      -3.9471      1.00000
    317      -3.9467      1.00000
    318      -3.9343      1.00000
    319      -3.9182      1.00000
    320      -3.9167      1.00000
    321      -3.9049      1.00000
    322      -3.8898      1.00000
    323      -3.8859      1.00000
    324      -3.8850      1.00000
    325      -3.8698      1.00000
    326      -3.8484      1.00000
    327      -3.8482      1.00000
    328      -3.8221      1.00000
    329      -3.8210      1.00000
    330      -3.8193      1.00000
    331      -3.8059      1.00000
    332      -3.7834      1.00000
    333      -3.7563      1.00000
    334      -3.7558      1.00000
    335      -3.7156      1.00000
    336      -3.7151      1.00000
    337      -3.7008      1.00000
    338      -3.6030      1.00000
    339      -3.5086      1.00000
    340      -3.5065      1.00000
    341      -3.4217      1.00000
    342      -3.4206      1.00000
    343      -3.3888      1.00000
    344      -3.3881      1.00000
    345      -3.3447      1.00000
    346      -3.3432      1.00000
    347      -3.2842      1.00000
    348      -3.2837      1.00000
    349      -3.2509      1.00000
    350      -3.2502      1.00000
    351      -3.2459      1.00000
    352      -3.2348      1.00000
    353      -3.2187      1.00000
    354      -3.2177      1.00000
    355      -3.1959      1.00000
    356      -3.1958      1.00000
    357      -3.1890      1.00000
    358      -3.1283      1.00000
    359      -3.1004      1.00000
    360      -3.0913      1.00000
    361      -3.0912      1.00000
    362      -3.0874      1.00000
    363      -3.0503      1.00000
    364      -3.0182      1.00000
    365      -0.3323      1.00000
    366      -0.3314      1.00000
    367      -0.2624      1.00000
    368      -0.2369      1.00000
    369      -0.2315      1.00000
    370       1.7398      0.00000
    371       3.5203      0.00000
    372       4.1065      0.00000
    373       4.5285      0.00000
    374       4.5313      0.00000
    375       4.6288      0.00000
    376       4.7756      0.00000
    377       4.7766      0.00000
    378       4.8479      0.00000
    379       5.0912      0.00000
    380       5.3539      0.00000
    381       5.3916      0.00000
    382       5.3956      0.00000
    383       5.5205      0.00000
    384       5.6077      0.00000
    385       5.6097      0.00000
    386       5.6148      0.00000
    387       5.6414      0.00000
    388       5.6445      0.00000
    389       5.6645      0.00000
    390       5.6667      0.00000
    391       6.0603      0.00000
    392       6.0672      0.00000
    393       6.0791      0.00000
    394       6.3051      0.00000
    395       6.3911      0.00000
    396       6.4679      0.00000
    397       6.5080      0.00000
    398       6.5476      0.00000
    399       6.5529      0.00000
    400       6.6850      0.00000
    401       6.7776      0.00000
    402       6.7818      0.00000
    403       6.8220      0.00000
    404       6.8261      0.00000
    405       6.8619      0.00000
    406       6.9056      0.00000
    407       6.9087      0.00000
    408       6.9468      0.00000
    409       6.9549      0.00000
    410       6.9584      0.00000
    411       6.9649      0.00000
    412       6.9792      0.00000
    413       6.9827      0.00000
    414       7.0283      0.00000
    415       7.0308      0.00000
    416       7.0428      0.00000
    417       7.0660      0.00000
    418       7.0695      0.00000
    419       7.1102      0.00000
    420       7.1179      0.00000
    421       7.2545      0.00000
    422       7.2745      0.00000
    423       7.2866      0.00000
    424       7.2955      0.00000
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    426       7.4452      0.00000
    427       7.4566      0.00000
    428       7.4668      0.00000
    429       7.4709      0.00000
    430       7.4854      0.00000
    431       7.5074      0.00000
    432       7.5423      0.00000
    433       7.5521      0.00000
    434       7.5609      0.00000
    435       7.5799      0.00000
    436       7.5878      0.00000
    437       7.6053      0.00000
    438       7.6719      0.00000
    439       7.6775      0.00000
    440       7.6837      0.00000
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    442       7.7564      0.00000
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    456       8.1779      0.00000
    457       8.1835      0.00000
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    459       8.2512      0.00000
    460       8.2667      0.00000
    461       8.3365      0.00000
    462       8.3554      0.00000
    463       8.3634      0.00000
    464       8.3925      0.00000
    465       8.4127      0.00000
    466       8.4491      0.00000
    467       8.4681      0.00000
    468       8.4739      0.00000
    469       8.5200      0.00000
    470       8.5492      0.00000
    471       8.5796      0.00000
    472       8.6678      0.00000
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    474       8.7534      0.00000
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    485       9.0425      0.00000
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    487       9.0993      0.00000
    488       9.1415      0.00000
    489       9.1796      0.00000
    490       9.2153      0.00000
    491       9.2493      0.00000
    492       9.2869      0.00000
    493       9.3199      0.00000
    494       9.3590      0.00000
    495       9.4204      0.00000
    496       9.4550      0.00000
    497       9.5044      0.00000
    498       9.5464      0.00000
    499       9.6113      0.00000
    500       9.6490      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.040  15.999 -16.288  -0.002  -0.061   0.004  -0.002  -0.055
 15.999   3.729  -6.570   0.001   0.014  -0.001   0.001   0.015
-16.288  -6.570  15.446  -0.001  -0.019   0.001  -0.000  -0.002
 -0.002   0.001  -0.001 -73.094   0.001  -0.001 -63.732   0.001
 -0.061   0.014  -0.019   0.001 -73.069  -0.000   0.001 -63.710
  0.004  -0.001   0.001  -0.001  -0.000 -73.092  -0.001  -0.000
 -0.002   0.001  -0.000 -63.732   0.001  -0.001 -55.624   0.001
 -0.055   0.015  -0.002   0.001 -63.710  -0.000   0.001 -55.605
  0.003  -0.001   0.001  -0.001  -0.000 -63.731  -0.001  -0.000
 -0.002  -0.000   0.001   8.724   0.000  -0.000   5.133   0.000
 -0.070  -0.010   0.071   0.000   8.725  -0.000   0.000   5.136
  0.003  -0.000   0.001  -0.000  -0.000   8.724  -0.000  -0.000
 -0.001   0.000  -0.000   0.002  -0.000   0.003   0.001  -0.000
  0.001  -0.000   0.001  -0.060  -0.002  -0.000  -0.050  -0.002
  0.015   0.000  -0.006   0.001  -0.073  -0.002   0.001  -0.065
 -0.000   0.000  -0.000  -0.000   0.003  -0.060  -0.000   0.003
  0.001  -0.000   0.001   0.007   0.000   0.004   0.008   0.000
  0.001  -0.000   0.001  -0.005  -0.000   0.010  -0.004  -0.000
 -0.001   0.000  -0.001   0.057   0.002  -0.000   0.053   0.002
 -0.013   0.000   0.010  -0.001   0.050   0.001  -0.001   0.050
  0.000  -0.000   0.000  -0.000  -0.003   0.057  -0.000  -0.002
 -0.001   0.000  -0.001   0.007   0.000   0.000   0.004   0.000
 -0.000   0.000  -0.000   0.008   0.000  -0.021   0.008   0.000
  0.000  -0.000   0.001  -0.055  -0.001   0.000  -0.051  -0.001
  0.008   0.002   0.004   0.001  -0.029  -0.001   0.001  -0.024
 -0.000   0.000  -0.000   0.000   0.002  -0.055   0.000   0.001
  0.000  -0.000   0.000  -0.019  -0.000  -0.005  -0.020  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001  -0.000  -0.000   0.002
 -0.000  -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.001  -0.000  -0.012  -0.001
  0.013   0.013  -0.003   0.000  -0.005   0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000   0.000  -0.013  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.990  16.006 -16.327  -0.002  -0.054   0.004  -0.002  -0.046
 16.006   3.756  -6.480   0.000   0.013  -0.001   0.000   0.010
-16.327  -6.480  15.929  -0.000   0.011   0.001  -0.000   0.005
 -0.002   0.000  -0.000 -73.159   0.000   0.000 -63.793   0.000
 -0.054   0.013   0.011   0.000 -73.125  -0.000   0.000 -63.765
  0.004  -0.001   0.001   0.000  -0.000 -73.159  -0.000  -0.000
 -0.002   0.000  -0.000 -63.793   0.000  -0.000 -55.674   0.000
 -0.046   0.010   0.005   0.000 -63.765  -0.000   0.000 -55.651
  0.003  -0.001   0.001  -0.000  -0.000 -63.793  -0.000  -0.000
 -0.002   0.000  -0.001   8.612  -0.001   0.001   5.049  -0.001
 -0.039  -0.004  -0.023  -0.001   8.634   0.000  -0.001   5.070
  0.003  -0.000   0.001   0.001   0.000   8.610   0.001   0.000
 -0.000  -0.000   0.000  -0.001  -0.000   0.012  -0.002  -0.000
  0.001   0.000  -0.001  -0.051  -0.002  -0.000  -0.046  -0.002
  0.021  -0.006   0.005   0.001  -0.081  -0.002   0.001  -0.074
 -0.000  -0.000   0.000  -0.000   0.003  -0.051  -0.000   0.003
 -0.000   0.000  -0.001   0.015   0.000   0.007   0.015   0.000
 -0.001   0.000   0.001  -0.002   0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.001   0.044   0.002   0.000   0.037   0.001
 -0.024   0.004   0.014  -0.001   0.054   0.001  -0.001   0.048
  0.000   0.000   0.000   0.000  -0.003   0.044   0.000  -0.002
  0.001  -0.000  -0.001  -0.003  -0.000  -0.003  -0.004  -0.000
  0.001   0.001  -0.000   0.003  -0.000  -0.009   0.004   0.000
 -0.001  -0.001   0.000  -0.012  -0.001  -0.000  -0.011  -0.001
  0.024   0.003  -0.002   0.000  -0.005  -0.001   0.000   0.002
  0.000   0.000   0.000  -0.000   0.002  -0.012   0.000   0.001
 -0.002  -0.001   0.000  -0.007  -0.000  -0.000  -0.011  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.000   0.003   0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.001  -0.013  -0.000   0.001  -0.010
 -0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.003  -0.002  -0.000   0.001  -0.001  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -0.000  -0.002   0.000   0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000
  0.007   1.037  -0.001   0.002   0.280   0.001  -0.003  -0.300  -0.000   0.000   0.009   0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.002  -0.000   2.185   0.004  -0.001  -0.220  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.210   0.001   0.000   0.007  -0.000  -0.001   0.000  -0.084   0.000
  0.000   0.001  -0.000  -0.001  -0.001   2.191   0.001   0.001  -0.226  -0.000  -0.000   0.007   0.127  -0.001  -0.000   0.097
  0.000  -0.003   0.000  -0.220  -0.004   0.001   0.264   0.005  -0.002  -0.007  -0.000   0.000   0.042  -0.102   0.001   0.000
  0.002  -0.300   0.001  -0.004  -0.210   0.001   0.005   0.252  -0.001  -0.000  -0.007   0.000   0.001  -0.000   0.092  -0.000
 -0.000  -0.000  -0.000   0.001   0.001  -0.226  -0.002  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
 -0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.001   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.002
  0.000   0.002  -0.000  -0.039  -0.001   0.127   0.042   0.001  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.102  -0.000   0.001   0.002   0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.092   0.000  -0.000  -0.004   0.000   0.000   0.000   1.999   0.000
  0.000   0.001   0.000  -0.000   0.000   0.097   0.000  -0.000  -0.105  -0.000  -0.000   0.002  -0.000   0.000   0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.043   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005  -0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.006  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.005
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.004   0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.003
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.005  -0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000   0.000   0.006  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000  -0.000   0.000   0.002   0.000   0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   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  -0.001   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  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.354  -0.001  -0.006  -0.385   0.001   0.000   0.011  -0.000  -0.002   0.002  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.011   0.074  -0.001  -0.000
 -0.000   0.354  -0.000   0.002   0.133  -0.000  -0.002  -0.147   0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.024   0.000   0.000  -0.030  -0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.011  -0.080   0.001   0.000
  0.000  -0.385   0.001  -0.002  -0.147   0.000   0.003   0.163  -0.000  -0.000  -0.004   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.030  -0.000  -0.000   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.080
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.004   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.011   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.074   0.000   0.000  -0.080  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.000   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000  -0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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      0.0063: real time      0.0063
    FORNL :  cpu time      0.2545: real time      0.2553
    STRESS:  cpu time      2.8367: real time      2.8468
    FORCOR:  cpu time      0.4298: real time      0.4309
    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   731.17553   731.17553   731.17553
  Ewald     678.55227   687.99668 -2957.95563     0.04974   -13.27860    -3.95249
  Hartree 21287.72769 21298.71273 18014.24363    -0.86833   -12.14787    -3.90881
  E(xc)   -4262.99433 -4262.98633 -4262.61447     0.01165     0.00500    -0.00063
  Local  -38096.98538-38117.85459-31194.34336     0.82137    25.49347     7.92862
  n-local  1639.51188  1639.53953  1639.01052     0.02390    -0.02996     0.02777
  augment  4108.37939  4108.41505  4109.81183     0.03712    -0.02114    -0.03105
  Kinetic 13914.00579 13914.33456 13919.99800    -0.01340    -0.01057     0.00442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.62716    -0.66683    -0.67395     0.06205     0.01033     0.06781
  in kB      -0.41049    -0.43646    -0.44112     0.04061     0.00676     0.04438
  external pressure =       -0.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.85
      direct lattice vectors                 reciprocal lattice vectors
    13.782304488 -0.000139922  0.000104118     0.072557232  0.041892305  0.000001514
    -6.891600430 11.936212413 -0.000761416     0.000000851  0.083779161  0.000005902
     0.000294804 -0.001048301 14.879849032    -0.000000508  0.000003994  0.067204983

  length of vectors
    13.782304489 13.782863412 14.879849072     0.083782558  0.083779162  0.067204983


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.361E+01 0.244E+01 -.180E+03   0.387E+01 -.269E+01 0.168E+03   0.608E-01 0.484E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.411E+00 0.650E+00 -.802E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.836E+00 0.131E-01 -.834E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.391E+00 -.749E+00 -.803E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.786E+02 0.122E+03   0.502E+00 0.130E+00 0.340E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.406E+00 0.345E+00 0.390E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.145E+00 -.556E+00 0.363E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.376E+00 -.783E+00 -.761E+00
   -.169E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.442E+00 0.645E+00 -.768E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.549E+00 0.686E+00 0.528E+00
   0.413E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.340E+00 -.880E+00 0.527E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.759E+00 0.680E-01 0.407E+00
   -.348E+03 0.331E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.594E-01 0.589E+00 0.576E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.824E+00 -.512E-01 -.691E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.936E+00 0.316E-01 0.501E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.494E+00 0.590E+00 0.468E+00
   0.193E+03 0.128E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.282E+00 -.715E+00 0.421E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.540E+00 -.320E+00 0.659E+00
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 -----------------------------------------------------------------------------------------------
   0.664E+00 0.150E+01 -.121E+02   0.966E-12 0.102E-11 -.111E-11   -.610E+00 -.182E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88628      3.98170      5.88824         0.320343     -0.195788     -0.174116
     -3.74863     11.90259     13.36398        -0.008499      0.006795     -0.007769
     -1.54169      2.73863     13.36377        -0.007770      0.006710     -0.012538
      5.29176      9.23152     13.36369        -0.016910      0.014646     -0.000559
      8.43726      9.19529      1.54686         0.002950      0.002718     -0.009518
      1.60170      2.71040      1.54829        -0.011880      0.006321      0.009807
     10.63623      0.03282      1.54865        -0.003180     -0.005069      0.012041
     -1.59761      5.25383      8.39838        -0.009398      0.030589      0.019198
      3.14184      7.92430      8.39823        -0.023924      0.004274      0.019228
     10.01726      3.94536      3.43207        -0.025977      0.033228      0.014058
      5.29930      1.28851      3.43250         0.022372      0.023229      0.004204
      1.54533      5.21776     11.45328        -0.006759     -0.014297      0.021327
      8.43277      1.24397      6.49205        -0.041854      0.019477     -0.048448
     -1.54190     10.69706      8.39781         0.060748     -0.012176      0.044953
      5.35734      6.70373      3.43157        -0.021636     -0.014665     -0.009447
      1.60047     10.66572     11.45534        -0.008418      0.003887      0.004545
     -3.14195      7.99155     11.45279        -0.013257      0.001198      0.025386
      8.48990      6.68028      6.49077         0.002451     -0.015618     -0.019423
      3.75944      4.01300      6.48973        -0.024193     -0.024627      0.001783
     -1.54126      2.74415      1.62645        -0.004737      0.009245      0.013578
     -1.53072     10.69866     11.53285         0.001583      0.000804      0.003067
     -1.60344      5.26360     11.53397        -0.000799      0.004377     -0.000199
      5.28400      1.28483      6.59537        -0.006889      0.008231      0.004183
      5.28719      9.23152      1.62621        -0.007669     -0.011053      0.018318
      5.36395      6.72410      6.59142         0.003589      0.003231      0.007618
     -3.13887      7.99483      8.31442         0.008610     -0.000489      0.005099
      3.75085      4.02725      3.33779        -0.015338      0.003833      0.001222
      3.13703      7.91582     11.53286        -0.004254      0.002906      0.005005
     10.02591      3.93410      6.59381        -0.028306     -0.008453     -0.001543
     -3.74527     11.90024      1.62602         0.011103      0.004433      0.016409
      1.54259      5.21501      8.31371        -0.006806      0.007538      0.003059
      1.60655     10.66581      8.31545        -0.000128     -0.009336      0.013801
      8.42107      1.23392      3.33905         0.008276     -0.007996     -0.019315
      8.42504      9.19764     13.28671        -0.007891     -0.002093      0.001378
      8.50655      6.67768      3.33863        -0.001860      0.015145     -0.010329
     10.64697      0.04229     13.28794         0.007519      0.005047      0.007510
      1.60686      2.69806     13.28942         0.001195     -0.006132     -0.000507
     11.78298      1.30281      1.86875        -0.068856      0.018165      0.087365
     -1.97393      9.24935     11.75067        -0.016135      0.012143      0.004270
     -0.12686      5.60420     11.75185         0.018232     -0.026866      0.009851
     -2.11127      6.88506      8.07586         0.025988      0.035965      0.012762
      1.99203      6.65902      8.07292        -0.063498      0.031490      0.013214
      6.76135      1.61901      6.89355         0.039858      0.072069     -0.042370
      4.78860     10.87140     13.05870        -0.010435     -0.021666      0.001863
      6.76472      9.55521      1.86651         0.014701     -0.067547      0.068778
     -4.91555     10.64632     13.05801         0.013927      0.008717     -0.004698
      8.91339      2.65395      3.06302         0.065206     -0.049934     -0.031746
      4.92383      5.27336      6.88777         0.040807     -0.026790     -0.026484
      4.73392      2.89077      3.06103        -0.064313     -0.080216     -0.027816
      2.10347      9.02415     11.75081         0.015976      0.015760      0.008754
      0.13010     10.34137      8.07064        -0.008787     -0.057547      0.031307
      8.98905      5.03986      6.89053        -0.047624     -0.055662     -0.074692
      0.13112      2.35785     13.06162        -0.008909      0.015512     -0.009906
      2.12729      1.08194      1.86719         0.063036      0.047247      0.071213
      7.02944      6.39611      3.06605         0.021827      0.087624     -0.053463
     11.47199      3.70845      2.51706         0.061101      0.073231     -0.022409
     -2.32450     11.64631     12.41696        -0.004178      0.015430      0.004103
     -2.02796      4.10276     12.41839        -0.017352     -0.008636      0.014288
     11.26794      4.13978      7.44314        -0.025247      0.054668      0.036307
      4.56657      7.69706      7.44229        -0.031802     -0.076626      0.012725
      4.83266      0.10834      7.44311         0.068855      0.021649      0.006852
      4.35422      8.12905     12.41768         0.003312     -0.008230      0.000031
      4.83754      8.08205      2.51534        -0.091557      0.033013     -0.036037
      4.36599      0.14857      2.51720         0.014852     -0.086052     -0.036139
     -4.35495      7.79834      7.42209         0.000712     -0.047049      0.002751
      2.03271      3.85773     12.40182         0.021463     -0.005472      0.014655
      2.49407      3.84905      2.49808        -0.046769      0.091966     -0.002203
      2.53697     11.76700     12.40192        -0.028276      0.022898      0.006258
      8.97910      7.85394      2.49620         0.103323     -0.028517      0.009618
      2.05374     11.81482      7.42433        -0.041140      0.023462     -0.000310
      2.32151      4.25901      7.42275         0.024240      0.045761      0.009978
     -4.56461      8.24969     12.39977        -0.016770     -0.014021      0.010003
      9.20298      0.23602      2.49667        -0.061205     -0.069164      0.008216
     -0.06582      2.85046      1.97905         0.006938     -0.068634     -0.017460
     -0.06115     10.82217     11.90454        -0.010980     -0.014127      0.012853
     -2.44501      6.47522     11.90391         0.021596      0.024764      0.009023
      0.06755      5.09801      7.96147        -0.001937     -0.034576      0.005797
      2.43831      9.44179      7.96487         0.047311      0.041152      0.012872
      4.43713      2.49212      6.97605        -0.047489     -0.036309      0.001306
      6.95469      9.07201     12.91667         0.002554      0.028151     -0.017610
      4.45853     10.45617      1.98102         0.046150      0.038371     -0.018515
      2.44969      1.48670     12.91946        -0.029463     -0.007491     -0.015038
      9.33162      5.45941      2.95625        -0.051702     -0.080151      0.011829
      6.83262      6.86337      6.96951        -0.002395      0.036511      0.003873
      6.95326      1.12590      2.95890        -0.007249      0.091516      0.003383
     -2.50290      9.33014      7.96130        -0.047899      0.002047      0.008958
      2.50940      6.58082     11.90282        -0.017441      0.016349      0.015729
      4.39089      5.35240      2.95628         0.074745     -0.033601      0.009432
     11.27282      1.37804     12.91561         0.027754     -0.006598     -0.016459
     -4.39123     10.57001      1.97980        -0.062029      0.031558     -0.013955
      9.41280      2.59275      6.97264         0.021849      0.041543     -0.009619
     -1.77065      3.12764      0.16353        -0.002142     -0.039972     -0.006691
     -1.74991     11.09790     10.07330         0.020031     -0.000579     -0.009570
     -1.83932      4.87321     10.07428        -0.001369      0.026155      0.015190
      3.59388      7.90640     10.07359        -0.018523     -0.004739      0.007254
      5.10590      0.92686      5.12462         0.004382      0.006074      0.000102
      5.06808      8.84277      0.16323         0.029250      0.023752     -0.023996
     -3.29795     11.90560      0.16331        -0.034007      0.021047     -0.015797
     10.42781      3.96325      5.12398        -0.023853     -0.007286     -0.002215
      5.13659      7.05759      5.12202         0.005463      0.017956     -0.026854
     -3.59354      7.98553      9.77352         0.011674     -0.020294      0.009204
      1.77749      4.82903      9.77393        -0.003391      0.018397      0.012598
      3.34108      4.03675      4.81267        -0.009626     -0.007152     -0.031096
     10.19460      0.04645     14.74695         0.036471      0.015262      0.003741
      8.64948      8.80376     14.74548        -0.032008      0.025379     -0.000941
      8.61976      0.87299      4.81327        -0.010643      0.011763      0.040731
      1.82237     11.06164      9.77583        -0.021510     -0.007058      0.008997
      1.83741      3.08992     14.74773        -0.010229     -0.031482      0.008246
      8.72419      7.02839      4.81291        -0.017253     -0.004545     -0.015258
 -----------------------------------------------------------------------------------
    total drift:                                0.054277     -0.315809     -0.387350


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97503405 eV

  energy  without entropy=    -1002.97503405  energy(sigma->0) =    -1002.97503405
 
 d Force =-0.1076127E-03[-0.274E-03, 0.591E-04]  d Energy =-0.1371033E-03 0.295E-04
 d Force = 0.1236894E+00[ 0.124E+00, 0.124E+00]  d Ewald  = 0.9228990E-01 0.314E-01


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


    POTLOK:  cpu time      2.1398: real time      2.1462


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


 stress matrix after NEB project (eV)
     -0.62716      0.06185      0.06781
      0.06205     -0.66683      0.01032
      0.06778      0.01033     -0.67395
  FORCES: max atom, RMS     0.413846    0.065285
  FORCE total and by dimension    0.681597    0.320343
  Stress total and by dimension    1.144239    0.673947


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


    WAVPRE:  cpu time      0.0169: real time      0.0171
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0020: real time      0.0022

 real space projection operators:
  total allocation   :      42204.79 KBytes
  max/ min on nodes  :       1548.86        907.77

    ORTHCH:  cpu time      0.1521: real time      0.1524
    POTLOK:  cpu time      2.1384: real time      2.1447
    EDDIAG:  cpu time      0.4572: real time      0.4584
    CHARGE:  cpu time      0.1411: real time      0.1415
     LOOP+:  cpu time     31.8185: real time     31.9193


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.4451: real time      0.4467
    SETDIJ:  cpu time      1.6775: real time      1.6823
    TRIAL :  cpu time      1.7191: real time      1.7249
    CORREC:  cpu time      2.9605: real time      2.9711
    CHARGE:  cpu time      0.1455: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      6.9544: real time      6.9777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7219934E-04  (-0.2236002E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2291770 magnetization      -0.0491026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.20801536
  Ewald energy   TEWEN  =     -1591.02592537
  -Hartree energ DENC   =    -60601.16549345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.90228952
  PAW double counting   =     78881.98731191   -84545.68832642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.61002174
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97510788 eV

  energy without entropy =    -1002.97510788  energy(sigma->0) =    -1002.97510788


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




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


    POTLOK:  cpu time      0.4473: real time      0.4489
    SETDIJ:  cpu time      1.6756: real time      1.6803
    TRIAL :  cpu time      1.7359: real time      1.7415
    CORREC:  cpu time      2.5217: real time      2.5293
    CHARGE:  cpu time      0.1516: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      6.5332: real time      6.5533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2777466E-04  ( 0.1365485E-05)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2321553 magnetization      -0.0490904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.20801536
  Ewald energy   TEWEN  =     -1591.02592537
  -Hartree energ DENC   =    -60601.06903314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.89812035
  PAW double counting   =     78881.91871840   -84545.60138692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.72068666
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97513566 eV

  energy without entropy =    -1002.97513566  energy(sigma->0) =    -1002.97513566


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




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


    POTLOK:  cpu time      0.4489: real time      0.4500
    SETDIJ:  cpu time      1.6732: real time      1.6781
    TRIAL :  cpu time      1.7427: real time      1.7485
    CORREC:  cpu time      2.5482: real time      2.5555
    CHARGE:  cpu time      0.1508: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      6.5649: real time      6.5849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2447430E-04  ( 0.3489557E-05)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2387518 magnetization      -0.0490909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.20801536
  Ewald energy   TEWEN  =     -1591.02592537
  -Hartree energ DENC   =    -60601.08330487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.89617941
  PAW double counting   =     78882.21262085   -84546.06255990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.53722793
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97516013 eV

  energy without entropy =    -1002.97516013  energy(sigma->0) =    -1002.97516013


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




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


    POTLOK:  cpu time      0.4510: real time      0.4524
    SETDIJ:  cpu time      1.6757: real time      1.6804
    TRIAL :  cpu time      1.8461: real time      1.8554
    CORREC:  cpu time      2.9842: real time      2.9935
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.1013: real time      7.1268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4573037E-04  (-0.1049633E-04)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2374873 magnetization      -0.0490808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.20801536
  Ewald energy   TEWEN  =     -1591.02592537
  -Hartree energ DENC   =    -60600.72403456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.87303574
  PAW double counting   =     78882.89219885   -84547.04338066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.57215753
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97520586 eV

  energy without entropy =    -1002.97520586  energy(sigma->0) =    -1002.97520586


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




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


    POTLOK:  cpu time      0.4460: real time      0.4475
    SETDIJ:  cpu time      1.6721: real time      1.6769
    TRIAL :  cpu time      1.7212: real time      1.7269
    CORREC:  cpu time      2.9498: real time      2.9588
    EDDIAG:  cpu time      0.4753: real time      0.4771
    CHARGE:  cpu time      0.1697: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.4351: real time      7.4585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3622961E-05  (-0.3332443E-05)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2360451 magnetization      -0.0490790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.20801536
  Ewald energy   TEWEN  =     -1591.02592537
  -Hartree energ DENC   =    -60600.84186818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.87809737
  PAW double counting   =     78883.02498327   -84547.14342109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.49212591
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97520224 eV

  energy without entropy =    -1002.97520224  energy(sigma->0) =    -1002.97520224


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


  average scaling for gradient   0.6539


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.4996       2-105.7664       3-105.7675       4-105.7686       5-105.7178
       6-105.7170       7-105.7176       8-105.8186       9-105.8147      10-105.7583
      11-105.7591      12-105.7937      13-105.9055      14-105.8115      15-105.7606
      16-105.7947      17-105.7946      18-105.9117      19-105.9124      20 -84.8737
      21 -84.9506      22 -84.9504      23 -85.0941      24 -84.8755      25 -85.1007
      26 -84.9698      27 -84.8808      28 -84.9490      29 -85.0985      30 -84.8745
      31 -84.9678      32 -84.9638      33 -84.8802      34 -84.9185      35 -84.8786
      36 -84.9176      37 -84.9157      38-125.1806      39-125.2563      40-125.2567
      41-125.2761      42-125.2732      43-125.5260      44-125.2223      45-125.1834
      46-125.2231      47-125.1642      48-125.5352      49-125.1622      50-125.2573
      51-125.2682      52-125.5336      53-125.2213      54-125.1827      55-125.1620
      56-125.0875      57-125.1837      58-125.1847      59-125.2755      60-125.2744
      61-125.2661      62-125.1843      63-125.0893      64-125.0897      65-125.2068
      66-125.1651      67-125.0797      68-125.1676      69-125.0814      70-125.1986
      71-125.2016      72-125.1673      73-125.0807      74-125.1270      75-125.2060
      76-125.2049      77-125.2281      78-125.2249      79-125.3455      80-125.1739
      81-125.1287      82-125.1704      83-125.1262      84-125.3510      85-125.1312
      86-125.2326      87-125.2001      88-125.1345      89-125.1742      90-125.1254
      91-125.3436      92-125.1667      93-125.2429      94-125.2400      95-125.2390
      96-125.3285      97-125.1700      98-125.1682      99-125.3296     100-125.3322
     101-125.2463     102-125.2417     103-125.2411     104-125.1886     105-125.1883
     106-125.2370     107-125.2397     108-125.1849     109-125.2341
 
 
 
 E-fermi :   0.7222     XC(G=0):  -6.2615     alpha+bet : -5.9017

 Fermi energy:         0.7222379121

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7442      1.00000
      2    -106.7378      1.00000
      3    -106.7370      1.00000
      4    -106.7308      1.00000
      5    -106.6432      1.00000
      6    -106.6396      1.00000
      7    -106.6364      1.00000
      8    -106.6192      1.00000
      9    -106.6186      1.00000
     10    -106.6179      1.00000
     11    -106.5929      1.00000
     12    -106.5920      1.00000
     13    -106.5909      1.00000
     14    -106.5849      1.00000
     15    -106.5833      1.00000
     16    -106.5828      1.00000
     17    -106.5405      1.00000
     18    -106.5404      1.00000
     19    -106.5398      1.00000
     20     -69.6857      1.00000
     21     -69.6841      1.00000
     22     -69.6375      1.00000
     23     -66.4808      1.00000
     24     -66.4802      1.00000
     25     -66.4742      1.00000
     26     -66.4677      1.00000
     27     -66.4671      1.00000
     28     -66.4608      1.00000
     29     -66.4529      1.00000
     30     -66.4519      1.00000
     31     -66.4457      1.00000
     32     -66.3841      1.00000
     33     -66.3806      1.00000
     34     -66.3776      1.00000
     35     -66.3723      1.00000
     36     -66.3687      1.00000
     37     -66.3655      1.00000
     38     -66.3606      1.00000
     39     -66.3604      1.00000
     40     -66.3602      1.00000
     41     -66.3594      1.00000
     42     -66.3565      1.00000
     43     -66.3530      1.00000
     44     -66.3493      1.00000
     45     -66.3492      1.00000
     46     -66.3485      1.00000
     47     -66.3353      1.00000
     48     -66.3349      1.00000
     49     -66.3340      1.00000
     50     -66.3340      1.00000
     51     -66.3334      1.00000
     52     -66.3320      1.00000
     53     -66.3278      1.00000
     54     -66.3262      1.00000
     55     -66.3257      1.00000
     56     -66.3231      1.00000
     57     -66.3222      1.00000
     58     -66.3209      1.00000
     59     -66.3152      1.00000
     60     -66.3137      1.00000
     61     -66.3127      1.00000
     62     -66.3092      1.00000
     63     -66.3078      1.00000
     64     -66.3073      1.00000
     65     -66.3000      1.00000
     66     -66.2986      1.00000
     67     -66.2982      1.00000
     68     -66.2818      1.00000
     69     -66.2817      1.00000
     70     -66.2809      1.00000
     71     -66.2703      1.00000
     72     -66.2702      1.00000
     73     -66.2699      1.00000
     74     -66.2590      1.00000
     75     -66.2589      1.00000
     76     -66.2582      1.00000
     77     -24.4329      1.00000
     78     -24.3498      1.00000
     79     -24.3474      1.00000
     80     -24.3201      1.00000
     81     -24.2609      1.00000
     82     -24.2526      1.00000
     83     -24.2503      1.00000
     84     -24.1956      1.00000
     85     -24.1933      1.00000
     86     -24.1723      1.00000
     87     -24.1601      1.00000
     88     -24.1595      1.00000
     89     -24.1380      1.00000
     90     -24.1291      1.00000
     91     -24.1270      1.00000
     92     -24.0852      1.00000
     93     -24.0845      1.00000
     94     -24.0748      1.00000
     95     -22.1526      1.00000
     96     -22.1505      1.00000
     97     -22.1272      1.00000
     98     -22.0945      1.00000
     99     -22.0936      1.00000
    100     -22.0519      1.00000
    101     -22.0319      1.00000
    102     -22.0314      1.00000
    103     -22.0156      1.00000
    104     -22.0107      1.00000
    105     -22.0101      1.00000
    106     -21.9466      1.00000
    107     -21.9458      1.00000
    108     -21.9006      1.00000
    109     -21.9004      1.00000
    110     -21.8785      1.00000
    111     -21.8600      1.00000
    112     -21.8235      1.00000
    113     -21.8005      1.00000
    114     -21.7989      1.00000
    115     -21.7647      1.00000
    116     -21.7415      1.00000
    117     -21.7398      1.00000
    118     -21.7315      1.00000
    119     -21.7308      1.00000
    120     -21.7297      1.00000
    121     -21.7208      1.00000
    122     -21.7027      1.00000
    123     -21.6959      1.00000
    124     -21.6901      1.00000
    125     -21.6897      1.00000
    126     -21.6862      1.00000
    127     -21.6846      1.00000
    128     -21.6817      1.00000
    129     -21.6780      1.00000
    130     -21.6778      1.00000
    131     -21.6725      1.00000
    132     -21.6710      1.00000
    133     -21.6642      1.00000
    134     -21.6624      1.00000
    135     -21.6619      1.00000
    136     -21.6488      1.00000
    137     -21.6438      1.00000
    138     -21.6338      1.00000
    139     -21.6280      1.00000
    140     -21.6267      1.00000
    141     -21.6144      1.00000
    142     -21.6125      1.00000
    143     -21.6074      1.00000
    144     -21.6012      1.00000
    145     -21.6007      1.00000
    146     -21.5934      1.00000
    147     -21.5931      1.00000
    148     -21.5924      1.00000
    149     -12.5810      1.00000
    150     -12.1315      1.00000
    151     -12.0695      1.00000
    152     -11.8986      1.00000
    153     -11.8964      1.00000
    154     -11.8523      1.00000
    155     -11.8510      1.00000
    156     -11.5989      1.00000
    157     -11.5975      1.00000
    158     -11.3952      1.00000
    159     -11.3426      1.00000
    160     -11.3412      1.00000
    161     -11.3346      1.00000
    162     -11.3000      1.00000
    163     -11.2999      1.00000
    164     -11.2655      1.00000
    165     -11.2550      1.00000
    166     -11.2543      1.00000
    167     -10.1895      1.00000
    168     -10.0240      1.00000
    169     -10.0226      1.00000
    170      -9.9606      1.00000
    171      -9.9572      1.00000
    172      -9.9569      1.00000
    173      -9.9011      1.00000
    174      -9.7348      1.00000
    175      -9.7338      1.00000
    176      -9.5581      1.00000
    177      -9.5557      1.00000
    178      -9.1330      1.00000
    179      -9.1310      1.00000
    180      -9.1186      1.00000
    181      -9.1177      1.00000
    182      -9.0432      1.00000
    183      -8.9857      1.00000
    184      -8.9718      1.00000
    185      -8.9685      1.00000
    186      -8.9064      1.00000
    187      -8.8914      1.00000
    188      -8.8908      1.00000
    189      -8.8146      1.00000
    190      -8.8136      1.00000
    191      -8.7728      1.00000
    192      -8.7725      1.00000
    193      -8.7624      1.00000
    194      -8.7348      1.00000
    195      -8.7333      1.00000
    196      -8.7119      1.00000
    197      -8.7092      1.00000
    198      -8.7087      1.00000
    199      -8.5894      1.00000
    200      -8.5459      1.00000
    201      -8.5432      1.00000
    202      -8.5424      1.00000
    203      -8.5285      1.00000
    204      -8.5197      1.00000
    205      -8.4979      1.00000
    206      -8.4973      1.00000
    207      -8.4512      1.00000
    208      -8.4376      1.00000
    209      -8.4297      1.00000
    210      -8.4277      1.00000
    211      -8.4044      1.00000
    212      -8.4032      1.00000
    213      -8.3578      1.00000
    214      -8.2114      1.00000
    215      -8.2084      1.00000
    216      -8.1421      1.00000
    217      -8.1416      1.00000
    218      -8.1200      1.00000
    219      -8.0442      1.00000
    220      -7.9495      1.00000
    221      -6.6258      1.00000
    222      -6.4731      1.00000
    223      -6.4692      1.00000
    224      -6.4242      1.00000
    225      -6.3932      1.00000
    226      -6.3522      1.00000
    227      -6.3504      1.00000
    228      -6.3379      1.00000
    229      -6.3376      1.00000
    230      -6.3090      1.00000
    231      -6.2976      1.00000
    232      -6.2783      1.00000
    233      -6.2773      1.00000
    234      -6.2192      1.00000
    235      -6.2056      1.00000
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    500       9.7146      0.00000
 Fermi energy:         0.7222379121

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8409      1.00000
      2    -106.7378      1.00000
      3    -106.7370      1.00000
      4    -106.7308      1.00000
      5    -106.6432      1.00000
      6    -106.6396      1.00000
      7    -106.6364      1.00000
      8    -106.6192      1.00000
      9    -106.6186      1.00000
     10    -106.6179      1.00000
     11    -106.5929      1.00000
     12    -106.5920      1.00000
     13    -106.5909      1.00000
     14    -106.5849      1.00000
     15    -106.5833      1.00000
     16    -106.5828      1.00000
     17    -106.5405      1.00000
     18    -106.5404      1.00000
     19    -106.5398      1.00000
     20     -69.7633      1.00000
     21     -69.7627      1.00000
     22     -69.7093      1.00000
     23     -66.4808      1.00000
     24     -66.4803      1.00000
     25     -66.4742      1.00000
     26     -66.4678      1.00000
     27     -66.4672      1.00000
     28     -66.4609      1.00000
     29     -66.4528      1.00000
     30     -66.4518      1.00000
     31     -66.4456      1.00000
     32     -66.3841      1.00000
     33     -66.3806      1.00000
     34     -66.3776      1.00000
     35     -66.3723      1.00000
     36     -66.3687      1.00000
     37     -66.3655      1.00000
     38     -66.3606      1.00000
     39     -66.3604      1.00000
     40     -66.3602      1.00000
     41     -66.3594      1.00000
     42     -66.3565      1.00000
     43     -66.3530      1.00000
     44     -66.3493      1.00000
     45     -66.3492      1.00000
     46     -66.3485      1.00000
     47     -66.3353      1.00000
     48     -66.3349      1.00000
     49     -66.3340      1.00000
     50     -66.3340      1.00000
     51     -66.3334      1.00000
     52     -66.3320      1.00000
     53     -66.3279      1.00000
     54     -66.3262      1.00000
     55     -66.3257      1.00000
     56     -66.3231      1.00000
     57     -66.3222      1.00000
     58     -66.3209      1.00000
     59     -66.3152      1.00000
     60     -66.3137      1.00000
     61     -66.3127      1.00000
     62     -66.3092      1.00000
     63     -66.3078      1.00000
     64     -66.3073      1.00000
     65     -66.3000      1.00000
     66     -66.2986      1.00000
     67     -66.2981      1.00000
     68     -66.2818      1.00000
     69     -66.2817      1.00000
     70     -66.2809      1.00000
     71     -66.2703      1.00000
     72     -66.2702      1.00000
     73     -66.2698      1.00000
     74     -66.2590      1.00000
     75     -66.2589      1.00000
     76     -66.2582      1.00000
     77     -24.4227      1.00000
     78     -24.3367      1.00000
     79     -24.3343      1.00000
     80     -24.3168      1.00000
     81     -24.2600      1.00000
     82     -24.2518      1.00000
     83     -24.2495      1.00000
     84     -24.1948      1.00000
     85     -24.1924      1.00000
     86     -24.1695      1.00000
     87     -24.1596      1.00000
     88     -24.1591      1.00000
     89     -24.1363      1.00000
     90     -24.1255      1.00000
     91     -24.1235      1.00000
     92     -24.0841      1.00000
     93     -24.0834      1.00000
     94     -24.0733      1.00000
     95     -22.1302      1.00000
     96     -22.1282      1.00000
     97     -22.1154      1.00000
     98     -22.0924      1.00000
     99     -22.0915      1.00000
    100     -22.0496      1.00000
    101     -22.0310      1.00000
    102     -22.0304      1.00000
    103     -22.0137      1.00000
    104     -22.0048      1.00000
    105     -22.0042      1.00000
    106     -21.9395      1.00000
    107     -21.9386      1.00000
    108     -21.8978      1.00000
    109     -21.8976      1.00000
    110     -21.8574      1.00000
    111     -21.8455      1.00000
    112     -21.8210      1.00000
    113     -21.7874      1.00000
    114     -21.7855      1.00000
    115     -21.7586      1.00000
    116     -21.7342      1.00000
    117     -21.7320      1.00000
    118     -21.7265      1.00000
    119     -21.7262      1.00000
    120     -21.7246      1.00000
    121     -21.7187      1.00000
    122     -21.7025      1.00000
    123     -21.6957      1.00000
    124     -21.6898      1.00000
    125     -21.6895      1.00000
    126     -21.6857      1.00000
    127     -21.6843      1.00000
    128     -21.6816      1.00000
    129     -21.6778      1.00000
    130     -21.6776      1.00000
    131     -21.6682      1.00000
    132     -21.6673      1.00000
    133     -21.6634      1.00000
    134     -21.6601      1.00000
    135     -21.6588      1.00000
    136     -21.6438      1.00000
    137     -21.6419      1.00000
    138     -21.6331      1.00000
    139     -21.6275      1.00000
    140     -21.6263      1.00000
    141     -21.6138      1.00000
    142     -21.6120      1.00000
    143     -21.6060      1.00000
    144     -21.5998      1.00000
    145     -21.5992      1.00000
    146     -21.5892      1.00000
    147     -21.5890      1.00000
    148     -21.5886      1.00000
    149     -12.5784      1.00000
    150     -12.1280      1.00000
    151     -12.0683      1.00000
    152     -11.8943      1.00000
    153     -11.8921      1.00000
    154     -11.8510      1.00000
    155     -11.8496      1.00000
    156     -11.5966      1.00000
    157     -11.5952      1.00000
    158     -11.3897      1.00000
    159     -11.3397      1.00000
    160     -11.3384      1.00000
    161     -11.3337      1.00000
    162     -11.2972      1.00000
    163     -11.2969      1.00000
    164     -11.2638      1.00000
    165     -11.2542      1.00000
    166     -11.2535      1.00000
    167     -10.1870      1.00000
    168     -10.0186      1.00000
    169     -10.0172      1.00000
    170      -9.9587      1.00000
    171      -9.9560      1.00000
    172      -9.9557      1.00000
    173      -9.8999      1.00000
    174      -9.7333      1.00000
    175      -9.7323      1.00000
    176      -9.5541      1.00000
    177      -9.5518      1.00000
    178      -9.1275      1.00000
    179      -9.1254      1.00000
    180      -9.1169      1.00000
    181      -9.1162      1.00000
    182      -9.0401      1.00000
    183      -8.9835      1.00000
    184      -8.9643      1.00000
    185      -8.9611      1.00000
    186      -8.9026      1.00000
    187      -8.8903      1.00000
    188      -8.8897      1.00000
    189      -8.8105      1.00000
    190      -8.8095      1.00000
    191      -8.7713      1.00000
    192      -8.7710      1.00000
    193      -8.7589      1.00000
    194      -8.7327      1.00000
    195      -8.7312      1.00000
    196      -8.7102      1.00000
    197      -8.7080      1.00000
    198      -8.7076      1.00000
    199      -8.5811      1.00000
    200      -8.5424      1.00000
    201      -8.5400      1.00000
    202      -8.5384      1.00000
    203      -8.5250      1.00000
    204      -8.5178      1.00000
    205      -8.4967      1.00000
    206      -8.4962      1.00000
    207      -8.4486      1.00000
    208      -8.4370      1.00000
    209      -8.4271      1.00000
    210      -8.4251      1.00000
    211      -8.4032      1.00000
    212      -8.4020      1.00000
    213      -8.3553      1.00000
    214      -8.2094      1.00000
    215      -8.2064      1.00000
    216      -8.1408      1.00000
    217      -8.1403      1.00000
    218      -8.1120      1.00000
    219      -8.0435      1.00000
    220      -7.9463      1.00000
    221      -6.5608      1.00000
    222      -6.4511      1.00000
    223      -6.4475      1.00000
    224      -6.4124      1.00000
    225      -6.3894      1.00000
    226      -6.3438      1.00000
    227      -6.3432      1.00000
    228      -6.3343      1.00000
    229      -6.3332      1.00000
    230      -6.3064      1.00000
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    232      -6.2760      1.00000
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    235      -6.2024      1.00000
    236      -6.2000      1.00000
    237      -6.1801      1.00000
    238      -6.1798      1.00000
    239      -6.1442      1.00000
    240      -6.1092      1.00000
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    242      -6.0564      1.00000
    243      -6.0561      1.00000
    244      -6.0113      1.00000
    245      -5.9604      1.00000
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    250      -5.5829      1.00000
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    255      -5.4277      1.00000
    256      -5.4055      1.00000
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    260      -5.3479      1.00000
    261      -5.3474      1.00000
    262      -5.3157      1.00000
    263      -5.3132      1.00000
    264      -5.2166      1.00000
    265      -5.2146      1.00000
    266      -5.2088      1.00000
    267      -5.1973      1.00000
    268      -5.1356      1.00000
    269      -5.1345      1.00000
    270      -5.1295      1.00000
    271      -5.1284      1.00000
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    273      -5.0998      1.00000
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    276      -5.0635      1.00000
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    280      -5.0368      1.00000
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    323      -3.8857      1.00000
    324      -3.8850      1.00000
    325      -3.8696      1.00000
    326      -3.8483      1.00000
    327      -3.8482      1.00000
    328      -3.8218      1.00000
    329      -3.8207      1.00000
    330      -3.8192      1.00000
    331      -3.8058      1.00000
    332      -3.7833      1.00000
    333      -3.7562      1.00000
    334      -3.7557      1.00000
    335      -3.7156      1.00000
    336      -3.7153      1.00000
    337      -3.7007      1.00000
    338      -3.6029      1.00000
    339      -3.5082      1.00000
    340      -3.5062      1.00000
    341      -3.4215      1.00000
    342      -3.4204      1.00000
    343      -3.3886      1.00000
    344      -3.3880      1.00000
    345      -3.3444      1.00000
    346      -3.3431      1.00000
    347      -3.2842      1.00000
    348      -3.2837      1.00000
    349      -3.2507      1.00000
    350      -3.2501      1.00000
    351      -3.2457      1.00000
    352      -3.2343      1.00000
    353      -3.2185      1.00000
    354      -3.2175      1.00000
    355      -3.1958      1.00000
    356      -3.1957      1.00000
    357      -3.1888      1.00000
    358      -3.1280      1.00000
    359      -3.1002      1.00000
    360      -3.0912      1.00000
    361      -3.0911      1.00000
    362      -3.0872      1.00000
    363      -3.0503      1.00000
    364      -3.0184      1.00000
    365      -0.3335      1.00000
    366      -0.3327      1.00000
    367      -0.2637      1.00000
    368      -0.2380      1.00000
    369      -0.2327      1.00000
    370       1.7389      0.00000
    371       3.5205      0.00000
    372       4.1066      0.00000
    373       4.5287      0.00000
    374       4.5315      0.00000
    375       4.6290      0.00000
    376       4.7759      0.00000
    377       4.7769      0.00000
    378       4.8479      0.00000
    379       5.0912      0.00000
    380       5.3541      0.00000
    381       5.3916      0.00000
    382       5.3956      0.00000
    383       5.5203      0.00000
    384       5.6080      0.00000
    385       5.6100      0.00000
    386       5.6150      0.00000
    387       5.6418      0.00000
    388       5.6449      0.00000
    389       5.6646      0.00000
    390       5.6667      0.00000
    391       6.0604      0.00000
    392       6.0671      0.00000
    393       6.0791      0.00000
    394       6.3055      0.00000
    395       6.3913      0.00000
    396       6.4682      0.00000
    397       6.5083      0.00000
    398       6.5478      0.00000
    399       6.5530      0.00000
    400       6.6852      0.00000
    401       6.7778      0.00000
    402       6.7820      0.00000
    403       6.8221      0.00000
    404       6.8261      0.00000
    405       6.8621      0.00000
    406       6.9058      0.00000
    407       6.9088      0.00000
    408       6.9470      0.00000
    409       6.9550      0.00000
    410       6.9586      0.00000
    411       6.9648      0.00000
    412       6.9792      0.00000
    413       6.9826      0.00000
    414       7.0285      0.00000
    415       7.0309      0.00000
    416       7.0428      0.00000
    417       7.0661      0.00000
    418       7.0694      0.00000
    419       7.1103      0.00000
    420       7.1180      0.00000
    421       7.2548      0.00000
    422       7.2746      0.00000
    423       7.2864      0.00000
    424       7.2950      0.00000
    425       7.4124      0.00000
    426       7.4454      0.00000
    427       7.4568      0.00000
    428       7.4669      0.00000
    429       7.4710      0.00000
    430       7.4848      0.00000
    431       7.5076      0.00000
    432       7.5424      0.00000
    433       7.5522      0.00000
    434       7.5609      0.00000
    435       7.5796      0.00000
    436       7.5873      0.00000
    437       7.6049      0.00000
    438       7.6717      0.00000
    439       7.6774      0.00000
    440       7.6834      0.00000
    441       7.7495      0.00000
    442       7.7562      0.00000
    443       7.7930      0.00000
    444       7.8134      0.00000
    445       7.8264      0.00000
    446       7.9034      0.00000
    447       7.9105      0.00000
    448       7.9179      0.00000
    449       7.9553      0.00000
    450       7.9660      0.00000
    451       7.9872      0.00000
    452       7.9979      0.00000
    453       8.0106      0.00000
    454       8.1026      0.00000
    455       8.1409      0.00000
    456       8.1777      0.00000
    457       8.1833      0.00000
    458       8.2156      0.00000
    459       8.2506      0.00000
    460       8.2655      0.00000
    461       8.3362      0.00000
    462       8.3549      0.00000
    463       8.3625      0.00000
    464       8.3916      0.00000
    465       8.4117      0.00000
    466       8.4485      0.00000
    467       8.4673      0.00000
    468       8.4732      0.00000
    469       8.5186      0.00000
    470       8.5478      0.00000
    471       8.5780      0.00000
    472       8.6668      0.00000
    473       8.7302      0.00000
    474       8.7525      0.00000
    475       8.7849      0.00000
    476       8.8056      0.00000
    477       8.8242      0.00000
    478       8.8392      0.00000
    479       8.8602      0.00000
    480       8.9021      0.00000
    481       8.9412      0.00000
    482       8.9732      0.00000
    483       8.9978      0.00000
    484       9.0178      0.00000
    485       9.0408      0.00000
    486       9.0547      0.00000
    487       9.0978      0.00000
    488       9.1395      0.00000
    489       9.1775      0.00000
    490       9.2126      0.00000
    491       9.2470      0.00000
    492       9.2838      0.00000
    493       9.3161      0.00000
    494       9.3559      0.00000
    495       9.4167      0.00000
    496       9.4518      0.00000
    497       9.5008      0.00000
    498       9.5421      0.00000
    499       9.6071      0.00000
    500       9.6430      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.039  15.999 -16.287   0.000  -0.059   0.000   0.000  -0.053
 15.999   3.729  -6.571  -0.000   0.014   0.000   0.000   0.014
-16.287  -6.571  15.446  -0.000  -0.018  -0.000   0.000  -0.002
  0.000  -0.000  -0.000 -73.094   0.001  -0.001 -63.732   0.001
 -0.059   0.014  -0.018   0.001 -73.069  -0.000   0.001 -63.711
  0.000   0.000  -0.000  -0.001  -0.000 -73.092  -0.001  -0.000
  0.000   0.000   0.000 -63.732   0.001  -0.001 -55.624   0.001
 -0.053   0.014  -0.002   0.001 -63.711  -0.000   0.001 -55.605
  0.000   0.000   0.000  -0.001  -0.000 -63.731  -0.001  -0.000
 -0.000  -0.000   0.001   8.723   0.000  -0.000   5.133   0.000
 -0.068  -0.010   0.071   0.000   8.725  -0.000   0.000   5.135
 -0.000  -0.000   0.000  -0.000  -0.000   8.724  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.005  -0.002  -0.000
  0.001  -0.000   0.001  -0.058   0.000  -0.000  -0.048   0.000
  0.015   0.000  -0.006  -0.000  -0.071   0.000  -0.000  -0.063
 -0.000   0.000  -0.000  -0.000  -0.000  -0.058  -0.000  -0.000
  0.001  -0.000   0.001   0.005   0.000   0.001   0.006   0.000
  0.001  -0.000   0.001  -0.003  -0.000   0.008  -0.002  -0.000
 -0.001   0.000  -0.001   0.056  -0.000  -0.000   0.051   0.000
 -0.013   0.000   0.010   0.000   0.048  -0.000   0.000   0.048
  0.000  -0.000   0.000  -0.000   0.000   0.056  -0.000   0.000
 -0.001   0.000  -0.001   0.008   0.000   0.003   0.005   0.000
 -0.000   0.000  -0.000   0.006   0.000  -0.020   0.007   0.000
  0.000  -0.000   0.001  -0.054  -0.000   0.000  -0.050  -0.000
  0.008   0.002   0.004   0.000  -0.028   0.000   0.000  -0.022
 -0.000   0.000   0.000   0.000  -0.000  -0.054   0.000  -0.000
  0.000  -0.000   0.000  -0.020  -0.000  -0.007  -0.021  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001  -0.000  -0.000   0.002
 -0.000  -0.000   0.000  -0.000  -0.000   0.003  -0.000   0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.001  -0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005   0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000   0.000  -0.013  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.989  16.006 -16.326   0.000  -0.051   0.000   0.000  -0.044
 16.006   3.756  -6.480  -0.000   0.012   0.000  -0.000   0.009
-16.326  -6.480  15.930   0.000   0.012  -0.000   0.000   0.006
  0.000  -0.000   0.000 -73.159   0.000  -0.000 -63.793   0.000
 -0.051   0.012   0.012   0.000 -73.125  -0.000   0.000 -63.765
  0.000   0.000  -0.000  -0.000  -0.000 -73.159  -0.000  -0.000
  0.000  -0.000   0.000 -63.793   0.000  -0.000 -55.674   0.000
 -0.044   0.009   0.006   0.000 -63.765  -0.000   0.000 -55.651
  0.000   0.000  -0.000  -0.000  -0.000 -63.793  -0.000  -0.000
  0.000  -0.000  -0.001   8.612  -0.001   0.001   5.049  -0.001
 -0.037  -0.004  -0.022  -0.001   8.634   0.000  -0.001   5.070
 -0.001  -0.000   0.000   0.001   0.000   8.610   0.001   0.000
 -0.000  -0.000   0.000  -0.005  -0.000   0.014  -0.004  -0.000
  0.000   0.000  -0.001  -0.049   0.000  -0.000  -0.044  -0.000
  0.021  -0.006   0.005  -0.000  -0.079   0.000  -0.000  -0.072
 -0.000  -0.000   0.000  -0.000  -0.000  -0.049  -0.000  -0.000
 -0.000   0.000  -0.001   0.013   0.000   0.004   0.013   0.000
 -0.001   0.000   0.001   0.001   0.000  -0.001   0.001   0.000
  0.000  -0.000  -0.001   0.042  -0.000   0.000   0.036  -0.000
 -0.024   0.004   0.014   0.000   0.052  -0.000   0.000   0.047
  0.000   0.000   0.000   0.000   0.000   0.042   0.000   0.000
  0.001  -0.000  -0.001  -0.001  -0.000  -0.001  -0.003  -0.000
  0.001   0.001  -0.000   0.002  -0.000  -0.008   0.003   0.000
 -0.001  -0.001   0.000  -0.011   0.000  -0.000  -0.010   0.000
  0.024   0.003  -0.002  -0.000  -0.004   0.000  -0.000   0.003
  0.000   0.000   0.000  -0.000  -0.000  -0.011   0.000  -0.000
 -0.002  -0.001   0.000  -0.009  -0.000  -0.002  -0.012  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.000   0.003   0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.001  -0.013  -0.000   0.001  -0.010
  0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.004  -0.002  -0.000   0.001  -0.001  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005  -0.000  -0.002   0.000   0.000   0.002  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000
  0.007   1.038  -0.001   0.002   0.280   0.001  -0.002  -0.300  -0.001   0.000   0.009   0.000   0.002  -0.003   0.008   0.001
  0.005  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.002  -0.000   2.185   0.004  -0.001  -0.221  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.211   0.001   0.000   0.007  -0.000  -0.001   0.000  -0.084   0.000
  0.000   0.001   0.000  -0.001  -0.001   2.191   0.001   0.001  -0.227  -0.000  -0.000   0.007   0.127  -0.001  -0.000   0.097
  0.000  -0.002   0.000  -0.221  -0.004   0.001   0.264   0.005  -0.001  -0.007  -0.000   0.000   0.042  -0.103   0.001   0.000
  0.002  -0.300   0.001  -0.004  -0.211   0.001   0.005   0.252  -0.001  -0.000  -0.007   0.000   0.001  -0.000   0.093  -0.000
 -0.000  -0.001  -0.000   0.001   0.001  -0.227  -0.001  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
 -0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.001   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.002
  0.000   0.002  -0.000  -0.039  -0.001   0.127   0.042   0.001  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.103  -0.000   0.001   0.002   0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.008   0.000  -0.001  -0.084  -0.000   0.001   0.093   0.000  -0.000  -0.004   0.000   0.000   0.000   1.999   0.000
  0.000   0.001   0.000  -0.000   0.000   0.097   0.000  -0.000  -0.105  -0.000  -0.000   0.002  -0.000   0.000   0.000   1.995
 -0.000  -0.002   0.000   0.126   0.001   0.040  -0.137  -0.001  -0.044   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005  -0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.006  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.006
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.004   0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005   0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006   0.000
 -0.000   0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.002   0.000  -0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.354  -0.001  -0.006  -0.385   0.001   0.000   0.011  -0.000  -0.002   0.002  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.011   0.074  -0.001  -0.000
 -0.000   0.354  -0.000   0.002   0.133  -0.000  -0.002  -0.147   0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.024   0.000   0.000  -0.030   0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.011  -0.080   0.001   0.000
  0.000  -0.385   0.001  -0.002  -0.147   0.000   0.003   0.163  -0.000  -0.000  -0.005   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.030  -0.000  -0.000   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.081
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.005   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.011   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.074   0.000   0.000  -0.081  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.001   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000   0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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      0.0070: real time      0.0070
    FORNL :  cpu time      0.2813: real time      0.2821
    STRESS:  cpu time      2.6702: real time      2.6788
    FORCOR:  cpu time      0.4352: real time      0.4364
    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   731.20802   731.20802   731.20802
  Ewald     678.58098   688.14341 -2958.05505    -0.11510   -13.30932    -4.04332
  Hartree 21287.77785 21298.80069 18014.29694    -0.92597   -12.17678    -3.91805
  E(xc)   -4263.02717 -4263.01893 -4262.64619     0.01125     0.00474    -0.00113
  Local  -38097.05816-38118.05368-31194.28245     1.01769    25.54748     7.99357
  n-local  1638.91272  1638.95899  1638.42604     0.01360    -0.03794     0.00556
  augment  4108.46831  4108.50420  4109.90180     0.03881    -0.02214    -0.02994
  Kinetic 13913.99623 13914.34212 13920.02625    -0.03494    -0.01889    -0.02618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.14121    -1.11518    -1.12464     0.00534    -0.01286    -0.01949
  in kB      -0.74699    -0.72994    -0.73614     0.00349    -0.00842    -0.01275
  external pressure =       -0.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.74
      direct lattice vectors                 reciprocal lattice vectors
    13.782110126 -0.000128588  0.000122345     0.072558221  0.041892868  0.000001402
    -6.891493283 11.936029221 -0.000765845     0.000000782  0.083780407  0.000005870
     0.000314455 -0.001042448 14.879619171    -0.000000597  0.000003968  0.067206021

  length of vectors
    13.782110128 13.782651190 14.879619211     0.083783696  0.083780408  0.067206022


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.385E+01 0.259E+01 -.180E+03   0.380E+01 -.264E+01 0.168E+03   0.912E-01 0.322E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.411E+00 0.649E+00 -.801E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.835E+00 0.105E-01 -.833E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.393E+00 -.749E+00 -.802E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.786E+02 0.122E+03   0.500E+00 0.130E+00 0.341E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.407E+00 0.344E+00 0.389E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.145E+00 -.555E+00 0.362E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.378E+00 -.787E+00 -.761E+00
   -.169E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.444E+00 0.645E+00 -.769E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.549E+00 0.682E+00 0.527E+00
   0.413E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.337E+00 -.880E+00 0.525E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.757E+00 0.720E-01 0.404E+00
   -.348E+03 0.332E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.577E-01 0.593E+00 0.580E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.831E+00 -.491E-01 -.693E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.933E+00 0.343E-01 0.501E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.495E+00 0.587E+00 0.465E+00
   0.193E+03 0.128E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.278E+00 -.716E+00 0.417E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.540E+00 -.320E+00 0.662E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.561E+00 -.249E+00 0.604E+00
   -.276E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.153E+00 0.195E+00 0.210E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.181E+00 0.187E+00 0.291E+00
   0.101E+03 0.421E+02 -.925E+02   -.101E+03 -.422E+02 0.922E+02   -.260E+00 0.527E-01 0.303E+00
   0.168E+03 0.142E+03 -.106E+03   -.168E+03 -.143E+03 0.105E+03   0.447E+00 0.471E+00 0.395E+00
   0.111E+03 0.325E+02 -.662E+02   -.111E+03 -.325E+02 0.660E+02   -.244E+00 0.345E-01 0.212E+00
   0.395E+02 -.217E+03 -.106E+03   -.397E+02 0.217E+03 0.106E+03   0.186E+00 -.643E+00 0.426E+00
   0.778E+02 -.862E+02 0.666E+02   -.777E+02 0.860E+02 -.662E+02   -.115E+00 0.268E+00 -.373E+00
   0.144E+03 -.746E+02 0.127E+03   -.144E+03 0.743E+02 -.127E+03   -.124E+00 0.322E+00 0.123E+00
   -.867E+02 0.662E+02 -.924E+02   0.867E+02 -.659E+02 0.921E+02   0.702E-01 -.227E+00 0.304E+00
   -.207E+03 0.737E+02 -.106E+03   0.207E+03 -.738E+02 0.106E+03   -.623E+00 0.192E+00 0.426E+00
   -.836E+02 0.800E+02 -.663E+02   0.836E+02 -.798E+02 0.661E+02   0.944E-01 -.209E+00 0.215E+00
   0.365E+02 0.111E+03 0.664E+02   -.363E+02 -.111E+03 -.661E+02   -.196E+00 -.238E+00 -.378E+00
   -.114E+03 -.239E+02 0.657E+02   0.114E+03 0.239E+02 -.654E+02   0.294E+00 -.509E-01 -.361E+00
   -.732E+01 0.162E+03 0.127E+03   0.750E+01 -.162E+03 -.127E+03   -.196E+00 -.266E+00 0.115E+00
   0.149E+02 0.110E+03 0.819E+02   -.148E+02 -.110E+03 -.815E+02   -.160E+00 -.238E+00 -.428E+00
   -.137E+03 -.874E+02 0.127E+03   0.136E+03 0.874E+02 -.127E+03   0.318E+00 -.310E-01 0.107E+00
   0.878E+02 -.678E+02 0.818E+02   -.877E+02 0.675E+02 -.814E+02   -.113E+00 0.248E+00 -.418E+00
   -.103E+03 -.425E+02 0.819E+02   0.103E+03 0.425E+02 -.814E+02   0.273E+00 -.202E-01 -.436E+00
   -.160E+03 0.154E+02 -.199E+03   0.163E+03 -.412E+02 0.211E+03   -.327E+01 0.258E+02 -.124E+02
   -.148E+03 0.111E+02 -.219E+03   0.152E+03 -.373E+02 0.231E+03   -.389E+01 0.263E+02 -.114E+02
   0.643E+02 -.134E+03 -.220E+03   -.435E+02 0.151E+03 0.231E+03   -.209E+02 -.166E+02 -.114E+02
   -.104E+03 -.136E+03 0.201E+03   0.129E+03 0.126E+03 -.214E+03   -.244E+02 0.986E+01 0.124E+02
   0.170E+03 -.213E+02 0.201E+03   -.173E+03 0.472E+02 -.214E+03   0.349E+01 -.259E+02 0.125E+02
   0.724E+02 0.804E+02 -.327E+03   -.520E+02 -.664E+02 0.342E+03   -.205E+02 -.141E+02 -.153E+02
   -.847E+02 -.123E+03 0.212E+03   0.109E+03 0.113E+03 -.224E+03   -.247E+02 0.972E+01 0.118E+02
   0.663E+02 -.146E+03 -.199E+03   -.456E+02 0.162E+03 0.211E+03   -.207E+02 -.158E+02 -.123E+02
   0.149E+03 -.114E+02 0.212E+03   -.153E+03 0.376E+02 -.224E+03   0.396E+01 -.263E+02 0.118E+02
   0.834E+02 0.319E+02 0.307E+03   -.851E+02 -.663E+01 -.321E+03   0.172E+01 -.253E+02 0.140E+02
   0.348E+02 -.105E+03 -.328E+03   -.327E+02 0.805E+02 0.343E+03   -.211E+01 0.248E+02 -.152E+02
   -.144E+02 -.879E+02 0.308E+03   0.372E+02 0.767E+02 -.322E+03   -.228E+02 0.112E+02 0.141E+02
   0.839E+02 0.123E+03 -.219E+03   -.109E+03 -.113E+03 0.230E+03   0.248E+02 -.979E+01 -.114E+02
   -.665E+02 0.156E+03 0.201E+03   0.458E+02 -.172E+03 -.214E+03   0.207E+02 0.156E+02 0.126E+02
   -.106E+03 0.232E+02 -.329E+03   0.832E+02 -.128E+02 0.344E+03   0.227E+02 -.105E+02 -.152E+02
   -.646E+02 0.134E+03 0.211E+03   0.439E+02 -.150E+03 -.223E+03   0.208E+02 0.165E+02 0.117E+02
   0.933E+02 0.130E+03 -.199E+03   -.117E+03 -.120E+03 0.211E+03   0.240E+02 -.101E+02 -.123E+02
   -.695E+02 0.551E+02 0.306E+03   0.485E+02 -.691E+02 -.320E+03   0.211E+02 0.140E+02 0.139E+02
   -.250E+03 -.255E+03 0.333E+02   0.248E+03 0.282E+03 -.190E+02   0.227E+01 -.272E+02 -.144E+02
   -.208E+03 -.243E+03 0.911E+01   0.205E+03 0.269E+03 0.461E+01   0.328E+01 -.265E+02 -.138E+02
   0.314E+03 -.595E+02 0.863E+01   -.335E+03 0.435E+02 0.513E+01   0.213E+02 0.160E+02 -.138E+02
   -.176E+03 0.311E+03 0.143E+01   0.202E+03 -.322E+03 0.111E+02   -.259E+02 0.107E+02 -.126E+02
   -.182E+03 -.310E+03 0.144E+01   0.178E+03 0.338E+03 0.112E+02   0.360E+01 -.279E+02 -.126E+02
   0.361E+03 -.259E+01 0.196E+01   -.383E+03 -.144E+02 0.105E+02   0.226E+02 0.171E+02 -.125E+02
   -.106E+03 0.302E+03 0.873E+01   0.130E+03 -.312E+03 0.501E+01   -.245E+02 0.104E+02 -.138E+02
   0.345E+03 -.889E+02 0.341E+02   -.367E+03 0.733E+02 -.198E+02   0.223E+02 0.156E+02 -.143E+02
   -.953E+02 0.344E+03 0.334E+02   0.120E+03 -.355E+03 -.191E+02   -.246E+02 0.116E+02 -.144E+02
   0.802E+02 -.358E+03 -.312E+02   -.104E+03 0.369E+03 0.171E+02   0.244E+02 -.111E+02 0.142E+02
   -.315E+03 0.600E+02 -.232E+02   0.336E+03 -.442E+02 0.959E+01   -.213E+02 -.159E+02 0.136E+02
   0.156E+03 -.320E+03 0.286E+01   -.182E+03 0.332E+03 -.149E+02   0.262E+02 -.119E+02 0.121E+02
   0.105E+03 -.302E+03 -.234E+02   -.129E+03 0.313E+03 0.979E+01   0.244E+02 -.105E+02 0.136E+02
   -.355E+03 0.259E+02 0.345E+01   0.379E+03 -.924E+01 -.156E+02   -.234E+02 -.167E+02 0.122E+02
   -.354E+03 0.109E+03 -.318E+02   0.377E+03 -.931E+02 0.178E+02   -.223E+02 -.156E+02 0.141E+02
   0.270E+03 0.250E+03 -.321E+02   -.268E+03 -.277E+03 0.181E+02   -.261E+01 0.268E+02 0.141E+02
   0.209E+03 0.242E+03 -.230E+02   -.206E+03 -.269E+03 0.940E+01   -.313E+01 0.264E+02 0.137E+02
   0.200E+03 0.295E+03 0.370E+01   -.197E+03 -.323E+03 -.158E+02   -.272E+01 0.286E+02 0.122E+02
   0.609E+02 -.163E+03 -.270E+03   -.397E+02 0.169E+03 0.289E+03   -.213E+02 -.589E+01 -.183E+02
   0.605E+02 -.164E+03 -.301E+03   -.394E+02 0.170E+03 0.320E+03   -.212E+02 -.662E+01 -.192E+02
   0.111E+03 0.134E+03 -.301E+03   -.127E+03 -.119E+03 0.320E+03   0.163E+02 -.151E+02 -.191E+02
   -.592E+02 0.169E+03 0.273E+03   0.379E+02 -.175E+03 -.291E+03   0.213E+02 0.636E+01 0.184E+02
   -.113E+03 -.134E+03 0.272E+03   0.129E+03 0.119E+03 -.290E+03   -.159E+02 0.155E+02 0.183E+02
   0.255E+03 0.218E+03 -.351E+03   -.272E+03 -.203E+03 0.371E+03   0.170E+02 -.150E+02 -.198E+02
   -.601E+02 0.166E+03 0.287E+03   0.390E+02 -.173E+03 -.306E+03   0.212E+02 0.669E+01 0.190E+02
   0.110E+03 0.134E+03 -.271E+03   -.126E+03 -.118E+03 0.289E+03   0.157E+02 -.156E+02 -.184E+02
   -.113E+03 -.135E+03 0.287E+03   0.130E+03 0.120E+03 -.305E+03   -.164E+02 0.150E+02 0.189E+02
   -.166E+03 -.164E+03 0.359E+03   0.181E+03 0.149E+03 -.379E+03   -.159E+02 0.155E+02 0.198E+02
   0.608E+02 -.333E+03 -.348E+03   -.394E+02 0.340E+03 0.367E+03   -.215E+02 -.772E+01 -.196E+02
   -.600E+02 0.226E+03 0.358E+03   0.387E+02 -.232E+03 -.378E+03   0.213E+02 0.613E+01 0.197E+02
   0.174E+03 -.312E+02 0.273E+03   -.169E+03 0.527E+02 -.292E+03   -.521E+01 -.216E+02 0.184E+02
   -.172E+03 0.293E+02 -.301E+03   0.167E+03 -.509E+02 0.320E+03   0.492E+01 0.217E+02 -.191E+02
   0.226E+03 -.612E+02 0.359E+03   -.220E+03 0.826E+02 -.379E+03   -.534E+01 -.215E+02 0.198E+02
   0.174E+03 -.307E+02 0.288E+03   -.169E+03 0.523E+02 -.307E+03   -.476E+01 -.217E+02 0.191E+02
   -.171E+03 0.286E+02 -.271E+03   0.166E+03 -.500E+02 0.289E+03   0.563E+01 0.214E+02 -.184E+02
   -.317E+03 0.112E+03 -.348E+03   0.313E+03 -.134E+03 0.368E+03   0.416E+01 0.224E+02 -.197E+02
   0.152E+03 -.300E+03 -.561E+02   -.162E+03 0.318E+03 0.359E+02   0.107E+02 -.182E+02 0.203E+02
   0.163E+03 -.291E+03 -.920E+02   -.173E+03 0.310E+03 0.720E+02   0.101E+02 -.190E+02 0.201E+02
   0.171E+03 0.286E+03 -.917E+02   -.182E+03 -.305E+03 0.717E+02   0.113E+02 0.183E+02 0.200E+02
   -.333E+03 0.436E+01 -.918E+02   0.355E+03 -.499E+01 0.718E+02   -.215E+02 0.631E+00 0.201E+02
   0.225E+03 0.371E+03 -.405E+02   -.234E+03 -.388E+03 0.193E+02   0.884E+01 0.171E+02 0.213E+02
   0.185E+03 0.281E+03 -.564E+02   -.195E+03 -.299E+03 0.362E+02   0.105E+02 0.183E+02 0.203E+02
   -.336E+03 0.195E+02 -.563E+02   0.357E+03 -.194E+02 0.361E+02   -.212E+02 -.825E-01 0.203E+02
   -.434E+03 0.814E+01 -.406E+02   0.453E+03 -.706E+01 0.195E+02   -.193E+02 -.109E+01 0.213E+02
   0.210E+03 -.381E+03 -.403E+02   -.221E+03 0.397E+03 0.191E+02   0.106E+02 -.163E+02 0.213E+02
   0.332E+03 -.247E+02 0.474E+02   -.354E+03 0.244E+02 -.271E+02   0.215E+02 0.239E+00 -.203E+02
   -.145E+03 0.300E+03 0.470E+02   0.156E+03 -.318E+03 -.267E+02   -.110E+02 0.184E+02 -.204E+02
   0.429E+03 -.195E+02 0.104E+03   -.449E+03 0.202E+02 -.847E+02   0.197E+02 -.736E+00 -.199E+02
   0.335E+03 -.894E+01 0.811E+02   -.356E+03 0.936E+01 -.607E+02   0.213E+02 -.428E+00 -.204E+02
   -.160E+03 0.295E+03 0.810E+02   0.171E+03 -.313E+03 -.606E+02   -.104E+02 0.186E+02 -.204E+02
   -.197E+03 0.381E+03 0.104E+03   0.207E+03 -.398E+03 -.845E+02   -.926E+01 0.174E+02 -.199E+02
   -.187E+03 -.275E+03 0.468E+02   0.198E+03 0.294E+03 -.264E+02   -.104E+02 -.187E+02 -.204E+02
   -.176E+03 -.287E+03 0.810E+02   0.187E+03 0.305E+03 -.606E+02   -.111E+02 -.184E+02 -.204E+02
   -.233E+03 -.361E+03 0.105E+03   0.244E+03 0.378E+03 -.847E+02   -.107E+02 -.167E+02 -.199E+02
 -----------------------------------------------------------------------------------------------
   0.500E+00 0.161E+01 -.118E+02   -.313E-12 -.853E-12 -.568E-13   -.569E+00 -.184E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88627      3.98160      5.88811         0.036995     -0.014471     -0.007433
     -3.74855     11.90242     13.36377        -0.001024      0.001018     -0.001668
     -1.54165      2.73860     13.36356        -0.000741     -0.000467     -0.002005
      5.29170      9.23140     13.36349         0.001146     -0.001586     -0.001483
      8.43715      9.19517      1.54685         0.000574     -0.002983      0.002403
      1.60167      2.71037      1.54827         0.003602      0.002448      0.002693
     10.63608      0.03283      1.54864        -0.002317      0.000351      0.003084
     -1.59757      5.25377      8.39826         0.001198      0.004547      0.000850
      3.14180      7.92419      8.39812        -0.003583     -0.000843      0.001048
     10.01712      3.94533      3.43204         0.001043     -0.000990     -0.002288
      5.29925      1.28850      3.43246        -0.002664     -0.001274     -0.002814
      1.54533      5.21768     11.45312         0.002797     -0.000953      0.004931
      8.43264      1.24397      6.49194        -0.001653     -0.000367     -0.003696
     -1.54183     10.69690      8.39771         0.003662     -0.004281      0.001379
      5.35726      6.70363      3.43152        -0.000206      0.001215     -0.001158
      1.60047     10.66557     11.45516        -0.001495      0.003832      0.007750
     -3.14189      7.99143     11.45262         0.000560     -0.000474      0.003096
      8.48980      6.68018      6.49067        -0.000801      0.001387     -0.004926
      3.75939      4.01293      6.48963         0.001157      0.002892     -0.001219
     -1.54125      2.74413      1.62646        -0.001085      0.000657      0.002322
     -1.53067     10.69851     11.53267        -0.000679      0.001137      0.000294
     -1.60340      5.26354     11.53379         0.000086      0.000342      0.001674
      5.28392      1.28485      6.59528         0.001383      0.003733      0.000224
      5.28711      9.23134      1.62625         0.000235     -0.000912      0.001054
      5.36391      6.72401      6.59134         0.001697     -0.001717     -0.002297
     -3.13878      7.99471      8.31430         0.000152     -0.000801     -0.000322
      3.75075      4.02721      3.33774        -0.002034     -0.000867     -0.003703
      3.13700      7.91571     11.53270        -0.000723     -0.000333      0.001073
     10.02571      3.93401      6.59371         0.001657      0.002621      0.001073
     -3.74515     11.90008      1.62604         0.000892      0.001185      0.001719
      1.54257      5.21496      8.31359        -0.002323      0.001858      0.000286
      1.60655     10.66562      8.31537        -0.001665     -0.000247     -0.000080
      8.42099      1.23387      3.33893         0.002250     -0.004928     -0.002225
      8.42493      9.19751     13.28652        -0.001522     -0.000100     -0.001607
      8.50644      6.67764      3.33854         0.001808      0.001492     -0.002959
     10.64687      0.04232     13.28777        -0.000194      0.001152     -0.002597
      1.60686      2.69800     13.28922         0.001463     -0.000064     -0.003121
     11.78278      1.30281      1.86879        -0.003395      0.004173      0.006662
     -1.97389      9.24923     11.75049         0.000925     -0.002064      0.002180
     -0.12683      5.60410     11.75167        -0.001924      0.002269      0.002777
     -2.11121      6.88498      8.07574         0.005904     -0.001504     -0.000209
      1.99198      6.65894      8.07280        -0.002283      0.004093     -0.000388
      6.76129      1.61904      6.89343        -0.006872      0.001829      0.001187
      4.78856     10.87124     13.05851         0.001745      0.001676     -0.003205
      6.76465      9.55504      1.86653        -0.002619     -0.005995      0.006369
     -4.91544     10.64617     13.05780        -0.002435      0.000155     -0.002617
      8.91331      2.65389      3.06297         0.005006     -0.001667     -0.007293
      4.92380      5.27327      6.88765         0.003306     -0.001461     -0.004234
      4.73383      2.89069      3.06098        -0.007494      0.003039     -0.006889
      2.10347      9.02403     11.75064        -0.003285     -0.000198      0.002424
      0.13012     10.34119      8.07053        -0.000636     -0.005009      0.000980
      8.98891      5.03976      6.89040         0.000613      0.002602      0.000737
      0.13114      2.35783     13.06141        -0.000718     -0.002043     -0.003767
      2.12730      1.08195      1.86720         0.004354      0.001964      0.005456
      7.02937      6.39607      3.06599        -0.003575      0.006135     -0.006154
     11.47187      3.70845      2.51702        -0.006175      0.003405      0.004624
     -2.32444     11.64615     12.41677        -0.000025      0.002406      0.000079
     -2.02792      4.10270     12.41821        -0.001241      0.001266     -0.000903
     11.26778      4.13976      7.44306        -0.007149     -0.001857     -0.004428
      4.56650      7.69690      7.44219        -0.001607      0.001372      0.000377
      4.83264      0.10836      7.44301        -0.002574     -0.000808      0.000541
      4.35418      8.12893     12.41750         0.002189     -0.001670      0.000588
      4.83742      8.08195      2.51529        -0.002031     -0.008480      0.006047
      4.36594      0.14852      2.51714         0.006928      0.002156      0.006024
     -4.35487      7.79819      7.42198         0.002508      0.003662     -0.000368
      2.03272      3.85768     12.40164         0.001671      0.001134      0.000046
      2.49401      3.84905      2.49804        -0.004466      0.000518     -0.004050
      2.53694     11.76684     12.40174        -0.000304      0.001459      0.001832
      8.97905      7.85382      2.49618         0.001543      0.007387     -0.006097
      2.05370     11.81467      7.42422         0.001807     -0.004659      0.001343
      2.32151      4.25897      7.42265        -0.002936      0.001804     -0.001147
     -4.56453      8.24956     12.39958        -0.001061     -0.002442      0.000759
      9.20282      0.23598      2.49665         0.004025     -0.006467     -0.005567
     -0.06581      2.85037      1.97900        -0.001722      0.001604      0.004785
     -0.06114     10.82200     11.90437         0.002328      0.000476      0.003354
     -2.44494      6.47514     11.90373         0.000129      0.002054      0.002933
      0.06756      5.09791      7.96135        -0.002456      0.004379     -0.001216
      2.43832      9.44168      7.96476        -0.000080     -0.004660     -0.000825
      4.43705      2.49207      6.97595        -0.000022      0.004931      0.002330
      6.95462      9.07190     12.91647        -0.003934     -0.000872     -0.002658
      4.45851     10.45605      1.98098        -0.002943     -0.002548      0.005029
      2.44965      1.48668     12.91926         0.001596     -0.003007     -0.004265
      9.33147      5.45929      2.95623         0.000111      0.007236     -0.005885
      6.83254      6.86330      6.96941        -0.000072     -0.001381     -0.001313
      6.95317      1.12594      2.95887         0.001559     -0.004897     -0.006192
     -2.50288      9.33001      7.96118         0.004080      0.001840     -0.001426
      2.50938      6.58074     11.90265        -0.001343     -0.002338      0.002074
      4.39089      5.35230      2.95625        -0.005187      0.001622     -0.004363
     11.27270      1.37803     12.91541         0.000495      0.001285     -0.003219
     -4.39120     10.56988      1.97975         0.002951     -0.000593      0.004901
      9.41270      2.59274      6.97254        -0.004364     -0.008873      0.002316
     -1.77062      3.12757      0.16352        -0.003329      0.001314      0.003203
     -1.74985     11.09773     10.07314        -0.000370      0.001473      0.002178
     -1.83928      4.87315     10.07413        -0.000648      0.000260     -0.000884
      3.59383      7.90628     10.07345        -0.000859     -0.000709      0.000613
      5.10584      0.92685      5.12455        -0.002372     -0.002857      0.000638
      5.06803      8.84266      0.16322        -0.000393     -0.004097      0.005230
     -3.29792     11.90543      0.16329         0.002846      0.001664      0.003467
     10.42767      3.96320      5.12392         0.000246      0.000057      0.000014
      5.13653      7.05750      5.12193        -0.000232     -0.001039      0.001972
     -3.59346      7.98540      9.77337         0.000475     -0.000523      0.001165
      1.77748      4.82897      9.77379         0.000471      0.001432      0.000326
      3.34104      4.03669      4.81258        -0.005078      0.003111      0.003999
     10.19450      0.04647     14.74673        -0.004764      0.001487      0.002237
      8.64937      8.80367     14.74527         0.000135     -0.004746      0.001464
      8.61964      0.87300      4.81323         0.002069     -0.003477     -0.007785
      1.82236     11.06147      9.77569         0.000268      0.001320      0.002291
      1.83740      3.08986     14.74751         0.003417      0.003232      0.001209
      8.72407      7.02828      4.81283        -0.000376      0.004449     -0.000765
 -----------------------------------------------------------------------------------
    total drift:                               -0.068754     -0.231703     -0.165722


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97520224 eV

  energy  without entropy=    -1002.97520224  energy(sigma->0) =    -1002.97520224
 
 d Force = 0.1148648E-03[ 0.378E-05, 0.226E-03]  d Energy = 0.1681929E-03-0.533E-04
 d Force =-0.1018924E+00[-0.102E+00,-0.102E+00]  d Ewald  =-0.7602668E-01-0.259E-01


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


    POTLOK:  cpu time      2.1450: real time      2.1511


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


 stress matrix after NEB project (eV)
     -1.14121      0.00514     -0.01949
      0.00534     -1.11518     -0.01287
     -0.01951     -0.01286     -1.12464
  FORCES: max atom, RMS     0.040414    0.006459
  FORCE total and by dimension    0.067437    0.036995
  Stress total and by dimension    1.952423    1.141213


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


    WAVPRE:  cpu time      0.0170: real time      0.0173
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      42204.79 KBytes
  max/ min on nodes  :       1548.86        907.77

    ORTHCH:  cpu time      0.1513: real time      0.1520
    POTLOK:  cpu time      2.1344: real time      2.1408
    EDDIAG:  cpu time      0.4680: real time      0.4693
    CHARGE:  cpu time      0.1596: real time      0.1600
     LOOP+:  cpu time     44.7626: real time     44.9082


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.5055: real time      0.5072
    SETDIJ:  cpu time      1.6841: real time      1.6889
    TRIAL :  cpu time      1.7718: real time      1.7774
    CORREC:  cpu time      2.9507: real time      2.9598
    CHARGE:  cpu time      0.1681: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      7.0871: real time      7.1089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2104134E-04  (-0.3777359E-05)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2348907 magnetization      -0.0490538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21146168
  Ewald energy   TEWEN  =     -1591.01785861
  -Hartree energ DENC   =    -60601.15163479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.89537267
  PAW double counting   =     78882.69502084   -84546.73892840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.28566052
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97518482 eV

  energy without entropy =    -1002.97518482  energy(sigma->0) =    -1002.97518482


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




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


    POTLOK:  cpu time      0.5136: real time      0.5169
    SETDIJ:  cpu time      1.6728: real time      1.6786
    TRIAL :  cpu time      1.7768: real time      1.7828
    CORREC:  cpu time      2.9499: real time      2.9589
    EDDIAG:  cpu time      0.4536: real time      0.4553
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.5109: real time      7.5375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1402441E-05  (-0.8912501E-06)
 number of electron     738.9999675 magnetization       1.0000000
 augmentation part      143.2341226 magnetization      -0.0490546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.21146168
  Ewald energy   TEWEN  =     -1591.01785861
  -Hartree energ DENC   =    -60601.09057233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.89316444
  PAW double counting   =     78882.63970661   -84546.60305067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -17618.42507685
  atomic energy  EATOM  =     79582.41704231
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.97518342 eV

  energy without entropy =    -1002.97518342  energy(sigma->0) =    -1002.97518342


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


  average scaling for gradient   0.8337


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5118       2-105.7665       3-105.7674       4-105.7686       5-105.7178
       6-105.7170       7-105.7174       8-105.8186       9-105.8148      10-105.7579
      11-105.7591      12-105.7936      13-105.9047      14-105.8114      15-105.7608
      16-105.7946      17-105.7945      18-105.9117      19-105.9129      20 -84.8736
      21 -84.9504      22 -84.9503      23 -85.0941      24 -84.8755      25 -85.1011
      26 -84.9697      27 -84.8811      28 -84.9489      29 -85.0978      30 -84.8744
      31 -84.9679      32 -84.9636      33 -84.8798      34 -84.9184      35 -84.8785
      36 -84.9176      37 -84.9157      38-125.1801      39-125.2558      40-125.2563
      41-125.2757      42-125.2729      43-125.5251      44-125.2220      45-125.1831
      46-125.2228      47-125.1634      48-125.5350      49-125.1621      50-125.2568
      51-125.2677      52-125.5327      53-125.2209      54-125.1824      55-125.1619
      56-125.0869      57-125.1833      58-125.1842      59-125.2751      60-125.2744
      61-125.2660      62-125.1839      63-125.0889      64-125.0892      65-125.2065
      66-125.1648      67-125.0793      68-125.1671      69-125.0809      70-125.1982
      71-125.2016      72-125.1669      73-125.0800      74-125.1266      75-125.2055
      76-125.2044      77-125.2277      78-125.2245      79-125.3453      80-125.1735
      81-125.1282      82-125.1700      83-125.1257      84-125.3509      85-125.1306
      86-125.2322      87-125.1997      88-125.1344      89-125.1738      90-125.1250
      91-125.3425      92-125.1663      93-125.2425      94-125.2396      95-125.2387
      96-125.3282      97-125.1697      98-125.1679      99-125.3289     100-125.3323
     101-125.2459     102-125.2415     103-125.2412     104-125.1881     105-125.1879
     106-125.2362     107-125.2392     108-125.1846     109-125.2339
 
 
 
 E-fermi :   0.7152     XC(G=0):  -6.2615     alpha+bet : -5.9017

 Fermi energy:         0.7152368031

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.7579      1.00000
      2    -106.7383      1.00000
      3    -106.7370      1.00000
      4    -106.7301      1.00000
      5    -106.6431      1.00000
      6    -106.6396      1.00000
      7    -106.6363      1.00000
      8    -106.6191      1.00000
      9    -106.6184      1.00000
     10    -106.6179      1.00000
     11    -106.5929      1.00000
     12    -106.5919      1.00000
     13    -106.5909      1.00000
     14    -106.5852      1.00000
     15    -106.5833      1.00000
     16    -106.5824      1.00000
     17    -106.5405      1.00000
     18    -106.5403      1.00000
     19    -106.5398      1.00000
     20     -69.6986      1.00000
     21     -69.6971      1.00000
     22     -69.6504      1.00000
     23     -66.4813      1.00000
     24     -66.4802      1.00000
     25     -66.4734      1.00000
     26     -66.4682      1.00000
     27     -66.4672      1.00000
     28     -66.4601      1.00000
     29     -66.4534      1.00000
     30     -66.4520      1.00000
     31     -66.4449      1.00000
     32     -66.3841      1.00000
     33     -66.3806      1.00000
     34     -66.3775      1.00000
     35     -66.3723      1.00000
     36     -66.3687      1.00000
     37     -66.3654      1.00000
     38     -66.3605      1.00000
     39     -66.3604      1.00000
     40     -66.3600      1.00000
     41     -66.3594      1.00000
     42     -66.3566      1.00000
     43     -66.3529      1.00000
     44     -66.3492      1.00000
     45     -66.3491      1.00000
     46     -66.3484      1.00000
     47     -66.3352      1.00000
     48     -66.3348      1.00000
     49     -66.3340      1.00000
     50     -66.3340      1.00000
     51     -66.3333      1.00000
     52     -66.3321      1.00000
     53     -66.3281      1.00000
     54     -66.3261      1.00000
     55     -66.3253      1.00000
     56     -66.3231      1.00000
     57     -66.3221      1.00000
     58     -66.3210      1.00000
     59     -66.3154      1.00000
     60     -66.3137      1.00000
     61     -66.3123      1.00000
     62     -66.3092      1.00000
     63     -66.3078      1.00000
     64     -66.3073      1.00000
     65     -66.3003      1.00000
     66     -66.2986      1.00000
     67     -66.2977      1.00000
     68     -66.2818      1.00000
     69     -66.2816      1.00000
     70     -66.2809      1.00000
     71     -66.2703      1.00000
     72     -66.2700      1.00000
     73     -66.2699      1.00000
     74     -66.2590      1.00000
     75     -66.2587      1.00000
     76     -66.2582      1.00000
     77     -24.4327      1.00000
     78     -24.3497      1.00000
     79     -24.3471      1.00000
     80     -24.3199      1.00000
     81     -24.2607      1.00000
     82     -24.2525      1.00000
     83     -24.2501      1.00000
     84     -24.1955      1.00000
     85     -24.1931      1.00000
     86     -24.1722      1.00000
     87     -24.1599      1.00000
     88     -24.1593      1.00000
     89     -24.1379      1.00000
     90     -24.1289      1.00000
     91     -24.1268      1.00000
     92     -24.0851      1.00000
     93     -24.0843      1.00000
     94     -24.0746      1.00000
     95     -22.1524      1.00000
     96     -22.1501      1.00000
     97     -22.1270      1.00000
     98     -22.0943      1.00000
     99     -22.0935      1.00000
    100     -22.0517      1.00000
    101     -22.0317      1.00000
    102     -22.0312      1.00000
    103     -22.0154      1.00000
    104     -22.0105      1.00000
    105     -22.0099      1.00000
    106     -21.9464      1.00000
    107     -21.9456      1.00000
    108     -21.9003      1.00000
    109     -21.9002      1.00000
    110     -21.8782      1.00000
    111     -21.8599      1.00000
    112     -21.8233      1.00000
    113     -21.8003      1.00000
    114     -21.7986      1.00000
    115     -21.7645      1.00000
    116     -21.7414      1.00000
    117     -21.7396      1.00000
    118     -21.7314      1.00000
    119     -21.7306      1.00000
    120     -21.7294      1.00000
    121     -21.7206      1.00000
    122     -21.7024      1.00000
    123     -21.6957      1.00000
    124     -21.6899      1.00000
    125     -21.6895      1.00000
    126     -21.6860      1.00000
    127     -21.6843      1.00000
    128     -21.6815      1.00000
    129     -21.6778      1.00000
    130     -21.6775      1.00000
    131     -21.6723      1.00000
    132     -21.6707      1.00000
    133     -21.6640      1.00000
    134     -21.6622      1.00000
    135     -21.6617      1.00000
    136     -21.6486      1.00000
    137     -21.6436      1.00000
    138     -21.6336      1.00000
    139     -21.6278      1.00000
    140     -21.6265      1.00000
    141     -21.6142      1.00000
    142     -21.6123      1.00000
    143     -21.6072      1.00000
    144     -21.6010      1.00000
    145     -21.6005      1.00000
    146     -21.5933      1.00000
    147     -21.5928      1.00000
    148     -21.5921      1.00000
    149     -12.5808      1.00000
    150     -12.1313      1.00000
    151     -12.0693      1.00000
    152     -11.8985      1.00000
    153     -11.8962      1.00000
    154     -11.8522      1.00000
    155     -11.8508      1.00000
    156     -11.5987      1.00000
    157     -11.5973      1.00000
    158     -11.3950      1.00000
    159     -11.3424      1.00000
    160     -11.3410      1.00000
    161     -11.3345      1.00000
    162     -11.2998      1.00000
    163     -11.2997      1.00000
    164     -11.2653      1.00000
    165     -11.2548      1.00000
    166     -11.2542      1.00000
    167     -10.1894      1.00000
    168     -10.0239      1.00000
    169     -10.0224      1.00000
    170      -9.9604      1.00000
    171      -9.9571      1.00000
    172      -9.9568      1.00000
    173      -9.9009      1.00000
    174      -9.7347      1.00000
    175      -9.7336      1.00000
    176      -9.5579      1.00000
    177      -9.5556      1.00000
    178      -9.1328      1.00000
    179      -9.1308      1.00000
    180      -9.1184      1.00000
    181      -9.1176      1.00000
    182      -9.0431      1.00000
    183      -8.9855      1.00000
    184      -8.9717      1.00000
    185      -8.9683      1.00000
    186      -8.9062      1.00000
    187      -8.8912      1.00000
    188      -8.8907      1.00000
    189      -8.8143      1.00000
    190      -8.8135      1.00000
    191      -8.7726      1.00000
    192      -8.7723      1.00000
    193      -8.7622      1.00000
    194      -8.7347      1.00000
    195      -8.7331      1.00000
    196      -8.7118      1.00000
    197      -8.7090      1.00000
    198      -8.7085      1.00000
    199      -8.5892      1.00000
    200      -8.5457      1.00000
    201      -8.5431      1.00000
    202      -8.5422      1.00000
    203      -8.5283      1.00000
    204      -8.5195      1.00000
    205      -8.4978      1.00000
    206      -8.4971      1.00000
    207      -8.4510      1.00000
    208      -8.4375      1.00000
    209      -8.4295      1.00000
    210      -8.4276      1.00000
    211      -8.4042      1.00000
    212      -8.4030      1.00000
    213      -8.3576      1.00000
    214      -8.2112      1.00000
    215      -8.2082      1.00000
    216      -8.1419      1.00000
    217      -8.1414      1.00000
    218      -8.1198      1.00000
    219      -8.0440      1.00000
    220      -7.9493      1.00000
    221      -6.6256      1.00000
    222      -6.4729      1.00000
    223      -6.4690      1.00000
    224      -6.4240      1.00000
    225      -6.3931      1.00000
    226      -6.3521      1.00000
    227      -6.3501      1.00000
    228      -6.3377      1.00000
    229      -6.3374      1.00000
    230      -6.3088      1.00000
    231      -6.2974      1.00000
    232      -6.2781      1.00000
    233      -6.2771      1.00000
    234      -6.2190      1.00000
    235      -6.2055      1.00000
    236      -6.2030      1.00000
    237      -6.1824      1.00000
    238      -6.1820      1.00000
    239      -6.1530      1.00000
    240      -6.1196      1.00000
    241      -6.1190      1.00000
    242      -6.0586      1.00000
    243      -6.0582      1.00000
    244      -6.0199      1.00000
    245      -5.9633      1.00000
    246      -5.9631      1.00000
    247      -5.9491      1.00000
    248      -5.7984      1.00000
    249      -5.6040      1.00000
    250      -5.5856      1.00000
    251      -5.5337      1.00000
    252      -5.5159      1.00000
    253      -5.4752      1.00000
    254      -5.4739      1.00000
    255      -5.4317      1.00000
    256      -5.4086      1.00000
    257      -5.3989      1.00000
    258      -5.3954      1.00000
    259      -5.3897      1.00000
    260      -5.3489      1.00000
    261      -5.3484      1.00000
    262      -5.3228      1.00000
    263      -5.3200      1.00000
    264      -5.2296      1.00000
    265      -5.2278      1.00000
    266      -5.2193      1.00000
    267      -5.1984      1.00000
    268      -5.1433      1.00000
    269      -5.1414      1.00000
    270      -5.1334      1.00000
    271      -5.1327      1.00000
    272      -5.1295      1.00000
    273      -5.1071      1.00000
    274      -5.1048      1.00000
    275      -5.0707      1.00000
    276      -5.0662      1.00000
    277      -5.0661      1.00000
    278      -5.0440      1.00000
    279      -5.0427      1.00000
    280      -5.0398      1.00000
    281      -5.0393      1.00000
    282      -5.0287      1.00000
    283      -5.0276      1.00000
    284      -5.0276      1.00000
    285      -5.0203      1.00000
    286      -5.0139      1.00000
    287      -5.0135      1.00000
    288      -4.9947      1.00000
    289      -4.9924      1.00000
    290      -4.9917      1.00000
    291      -4.9631      1.00000
    292      -4.9593      1.00000
    293      -4.9585      1.00000
    294      -4.9393      1.00000
    295      -4.9387      1.00000
    296      -4.9265      1.00000
    297      -4.9250      1.00000
    298      -4.9244      1.00000
    299      -4.9013      1.00000
    300      -4.8779      1.00000
    301      -4.8776      1.00000
    302      -4.8637      1.00000
    303      -4.8213      1.00000
    304      -4.8203      1.00000
    305      -4.8011      1.00000
    306      -4.7657      1.00000
    307      -4.7654      1.00000
    308      -4.7474      1.00000
    309      -4.7467      1.00000
    310      -4.6691      1.00000
    311      -4.1016      1.00000
    312      -4.0974      1.00000
    313      -4.0259      1.00000
    314      -3.9907      1.00000
    315      -3.9890      1.00000
    316      -3.9493      1.00000
    317      -3.9490      1.00000
    318      -3.9429      1.00000
    319      -3.9206      1.00000
    320      -3.9191      1.00000
    321      -3.9076      1.00000
    322      -3.8973      1.00000
    323      -3.8906      1.00000
    324      -3.8898      1.00000
    325      -3.8706      1.00000
    326      -3.8500      1.00000
    327      -3.8498      1.00000
    328      -3.8277      1.00000
    329      -3.8266      1.00000
    330      -3.8194      1.00000
    331      -3.8077      1.00000
    332      -3.7838      1.00000
    333      -3.7564      1.00000
    334      -3.7558      1.00000
    335      -3.7202      1.00000
    336      -3.7198      1.00000
    337      -3.7086      1.00000
    338      -3.6078      1.00000
    339      -3.5173      1.00000
    340      -3.5153      1.00000
    341      -3.4234      1.00000
    342      -3.4222      1.00000
    343      -3.3921      1.00000
    344      -3.3915      1.00000
    345      -3.3515      1.00000
    346      -3.3500      1.00000
    347      -3.2894      1.00000
    348      -3.2891      1.00000
    349      -3.2544      1.00000
    350      -3.2541      1.00000
    351      -3.2529      1.00000
    352      -3.2481      1.00000
    353      -3.2221      1.00000
    354      -3.2211      1.00000
    355      -3.1967      1.00000
    356      -3.1966      1.00000
    357      -3.1956      1.00000
    358      -3.1303      1.00000
    359      -3.1012      1.00000
    360      -3.0935      1.00000
    361      -3.0935      1.00000
    362      -3.0882      1.00000
    363      -3.0524      1.00000
    364      -3.0231      1.00000
    365      -0.4818      1.00000
    366      -0.4806      1.00000
    367      -0.4234      1.00000
    368      -0.3841      1.00000
    369      -0.3801      1.00000
    370       0.4712      1.00000
    371       3.4894      0.00000
    372       4.0792      0.00000
    373       4.2770      0.00000
    374       4.2826      0.00000
    375       4.5797      0.00000
    376       4.6618      0.00000
    377       4.7728      0.00000
    378       4.7739      0.00000
    379       5.0816      0.00000
    380       5.2342      0.00000
    381       5.2473      0.00000
    382       5.2503      0.00000
    383       5.5065      0.00000
    384       5.5906      0.00000
    385       5.6038      0.00000
    386       5.6055      0.00000
    387       5.6339      0.00000
    388       5.6362      0.00000
    389       5.6570      0.00000
    390       5.6595      0.00000
    391       5.8982      0.00000
    392       5.9028      0.00000
    393       5.9403      0.00000
    394       6.2747      0.00000
    395       6.3839      0.00000
    396       6.4582      0.00000
    397       6.5017      0.00000
    398       6.5218      0.00000
    399       6.5257      0.00000
    400       6.6760      0.00000
    401       6.7728      0.00000
    402       6.7761      0.00000
    403       6.8164      0.00000
    404       6.8205      0.00000
    405       6.8508      0.00000
    406       6.9047      0.00000
    407       6.9064      0.00000
    408       6.9399      0.00000
    409       6.9494      0.00000
    410       6.9544      0.00000
    411       6.9615      0.00000
    412       6.9755      0.00000
    413       6.9769      0.00000
    414       7.0222      0.00000
    415       7.0268      0.00000
    416       7.0306      0.00000
    417       7.0561      0.00000
    418       7.0651      0.00000
    419       7.1080      0.00000
    420       7.1164      0.00000
    421       7.2538      0.00000
    422       7.2677      0.00000
    423       7.2714      0.00000
    424       7.2875      0.00000
    425       7.4066      0.00000
    426       7.4381      0.00000
    427       7.4502      0.00000
    428       7.4574      0.00000
    429       7.4697      0.00000
    430       7.4774      0.00000
    431       7.5061      0.00000
    432       7.5436      0.00000
    433       7.5469      0.00000
    434       7.5502      0.00000
    435       7.5614      0.00000
    436       7.5689      0.00000
    437       7.5966      0.00000
    438       7.6599      0.00000
    439       7.6752      0.00000
    440       7.6833      0.00000
    441       7.7326      0.00000
    442       7.7424      0.00000
    443       7.7895      0.00000
    444       7.8039      0.00000
    445       7.8140      0.00000
    446       7.8887      0.00000
    447       7.9059      0.00000
    448       7.9094      0.00000
    449       7.9467      0.00000
    450       7.9620      0.00000
    451       7.9810      0.00000
    452       7.9966      0.00000
    453       8.0106      0.00000
    454       8.1000      0.00000
    455       8.1346      0.00000
    456       8.1816      0.00000
    457       8.1966      0.00000
    458       8.2072      0.00000
    459       8.2237      0.00000
    460       8.2519      0.00000
    461       8.3251      0.00000
    462       8.3489      0.00000
    463       8.3678      0.00000
    464       8.3729      0.00000
    465       8.4021      0.00000
    466       8.4384      0.00000
    467       8.4524      0.00000
    468       8.4973      0.00000
    469       8.5261      0.00000
    470       8.5438      0.00000
    471       8.5913      0.00000
    472       8.6653      0.00000
    473       8.7078      0.00000
    474       8.7458      0.00000
    475       8.7579      0.00000
    476       8.7728      0.00000
    477       8.7977      0.00000
    478       8.8236      0.00000
    479       8.8509      0.00000
    480       8.8937      0.00000
    481       8.9054      0.00000
    482       8.9550      0.00000
    483       8.9720      0.00000
    484       9.0019      0.00000
    485       9.0351      0.00000
    486       9.0635      0.00000
    487       9.0970      0.00000
    488       9.1307      0.00000
    489       9.1610      0.00000
    490       9.1901      0.00000
    491       9.2418      0.00000
    492       9.2511      0.00000
    493       9.2884      0.00000
    494       9.3436      0.00000
    495       9.3712      0.00000
    496       9.3896      0.00000
    497       9.4301      0.00000
    498       9.5232      0.00000
    499       9.5617      0.00000
    500       9.7140      0.00000
 Fermi energy:         0.7152368031

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -113.8545      1.00000
      2    -106.7383      1.00000
      3    -106.7370      1.00000
      4    -106.7301      1.00000
      5    -106.6431      1.00000
      6    -106.6396      1.00000
      7    -106.6363      1.00000
      8    -106.6191      1.00000
      9    -106.6184      1.00000
     10    -106.6179      1.00000
     11    -106.5929      1.00000
     12    -106.5919      1.00000
     13    -106.5909      1.00000
     14    -106.5852      1.00000
     15    -106.5833      1.00000
     16    -106.5824      1.00000
     17    -106.5405      1.00000
     18    -106.5403      1.00000
     19    -106.5398      1.00000
     20     -69.7763      1.00000
     21     -69.7757      1.00000
     22     -69.7223      1.00000
     23     -66.4813      1.00000
     24     -66.4803      1.00000
     25     -66.4735      1.00000
     26     -66.4683      1.00000
     27     -66.4672      1.00000
     28     -66.4601      1.00000
     29     -66.4533      1.00000
     30     -66.4518      1.00000
     31     -66.4448      1.00000
     32     -66.3841      1.00000
     33     -66.3806      1.00000
     34     -66.3774      1.00000
     35     -66.3723      1.00000
     36     -66.3687      1.00000
     37     -66.3654      1.00000
     38     -66.3605      1.00000
     39     -66.3604      1.00000
     40     -66.3600      1.00000
     41     -66.3594      1.00000
     42     -66.3566      1.00000
     43     -66.3529      1.00000
     44     -66.3492      1.00000
     45     -66.3491      1.00000
     46     -66.3484      1.00000
     47     -66.3352      1.00000
     48     -66.3348      1.00000
     49     -66.3340      1.00000
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     51     -66.3333      1.00000
     52     -66.3321      1.00000
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     55     -66.3253      1.00000
     56     -66.3231      1.00000
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     58     -66.3210      1.00000
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     64     -66.3073      1.00000
     65     -66.3003      1.00000
     66     -66.2986      1.00000
     67     -66.2977      1.00000
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     94     -24.0731      1.00000
     95     -22.1300      1.00000
     96     -22.1280      1.00000
     97     -22.1151      1.00000
     98     -22.0922      1.00000
     99     -22.0914      1.00000
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    220      -7.9461      1.00000
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    222      -6.4509      1.00000
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    224      -6.4122      1.00000
    225      -6.3892      1.00000
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    230      -6.3063      1.00000
    231      -6.2942      1.00000
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    234      -6.2172      1.00000
    235      -6.2023      1.00000
    236      -6.1998      1.00000
    237      -6.1799      1.00000
    238      -6.1796      1.00000
    239      -6.1440      1.00000
    240      -6.1090      1.00000
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    280      -5.0366      1.00000
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    284      -5.0250      1.00000
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    288      -4.9912      1.00000
    289      -4.9906      1.00000
    290      -4.9899      1.00000
    291      -4.9621      1.00000
    292      -4.9566      1.00000
    293      -4.9558      1.00000
    294      -4.9378      1.00000
    295      -4.9372      1.00000
    296      -4.9239      1.00000
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    298      -4.9211      1.00000
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    310      -4.6673      1.00000
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    313      -3.9936      1.00000
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    316      -3.9468      1.00000
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    349      -3.2505      1.00000
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    355      -3.1956      1.00000
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    357      -3.1886      1.00000
    358      -3.1278      1.00000
    359      -3.1000      1.00000
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    362      -3.0870      1.00000
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    366      -0.3427      1.00000
    367      -0.2737      1.00000
    368      -0.2481      1.00000
    369      -0.2428      1.00000
    370       1.7387      0.00000
    371       3.5205      0.00000
    372       4.1067      0.00000
    373       4.5288      0.00000
    374       4.5315      0.00000
    375       4.6290      0.00000
    376       4.7760      0.00000
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    379       5.0912      0.00000
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    394       6.3054      0.00000
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    399       6.5531      0.00000
    400       6.6853      0.00000
    401       6.7779      0.00000
    402       6.7821      0.00000
    403       6.8222      0.00000
    404       6.8262      0.00000
    405       6.8622      0.00000
    406       6.9060      0.00000
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    492       9.2835      0.00000
    493       9.3157      0.00000
    494       9.3556      0.00000
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    497       9.5005      0.00000
    498       9.5417      0.00000
    499       9.6067      0.00000
    500       9.6424      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.043  16.002 -16.290   0.000  -0.059   0.000   0.000  -0.054
 16.002   3.729  -6.570  -0.000   0.014   0.000   0.000   0.014
-16.290  -6.570  15.444  -0.000  -0.018  -0.000   0.000  -0.002
  0.000  -0.000  -0.000 -73.105   0.001  -0.001 -63.742   0.001
 -0.059   0.014  -0.018   0.001 -73.080  -0.000   0.001 -63.720
  0.000   0.000  -0.000  -0.001  -0.000 -73.103  -0.001  -0.000
  0.000   0.000   0.000 -63.742   0.001  -0.001 -55.633   0.001
 -0.054   0.014  -0.002   0.001 -63.720  -0.000   0.001 -55.613
  0.000   0.000  -0.000  -0.001  -0.000 -63.740  -0.001  -0.000
 -0.000  -0.000   0.001   8.717   0.000  -0.000   5.128   0.000
 -0.068  -0.010   0.071   0.000   8.719  -0.000   0.000   5.130
 -0.000  -0.000   0.000  -0.000  -0.000   8.718  -0.000  -0.000
 -0.001   0.000  -0.000  -0.001  -0.000   0.005  -0.002  -0.000
  0.001  -0.000   0.001  -0.058  -0.000  -0.000  -0.048  -0.000
  0.015   0.000  -0.006  -0.000  -0.071   0.000  -0.000  -0.063
 -0.000   0.000  -0.000  -0.000   0.000  -0.058  -0.000   0.000
  0.001  -0.000   0.001   0.005   0.000   0.001   0.007   0.000
  0.001  -0.000   0.001  -0.003  -0.000   0.008  -0.002  -0.000
 -0.001   0.000  -0.001   0.056   0.000  -0.000   0.051   0.000
 -0.013   0.000   0.010   0.000   0.048  -0.000   0.000   0.049
  0.000  -0.000   0.000  -0.000  -0.000   0.056  -0.000   0.000
 -0.001   0.000  -0.001   0.008   0.000   0.003   0.005   0.000
 -0.000   0.000  -0.000   0.006   0.000  -0.020   0.007   0.000
  0.000  -0.000   0.000  -0.054  -0.000   0.000  -0.050  -0.000
  0.008   0.002   0.004   0.000  -0.028   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000  -0.054   0.000  -0.000
  0.000  -0.000   0.000  -0.020  -0.000  -0.007  -0.021  -0.000
  0.009   0.002  -0.022   0.000   0.001  -0.000   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   0.004   0.000  -0.000   0.004   0.000
 -0.008  -0.002   0.020  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.000
  0.003   0.001  -0.006   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.015   0.002  -0.000  -0.004   0.000  -0.000  -0.004
  0.000   0.000  -0.000   0.002   0.000  -0.005   0.002   0.000
  0.000   0.000  -0.000  -0.013  -0.000  -0.000  -0.012  -0.000
  0.013   0.013  -0.003   0.000  -0.005   0.000   0.000  -0.004
 -0.000   0.000  -0.000  -0.000   0.000  -0.013  -0.000   0.000
 -0.000  -0.000  -0.000  -0.004  -0.000  -0.002  -0.004  -0.000
 -0.005  -0.005   0.002  -0.000  -0.002  -0.000  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-79.993  16.009 -16.329   0.000  -0.052   0.000   0.000  -0.044
 16.009   3.755  -6.479  -0.000   0.012   0.000  -0.000   0.009
-16.329  -6.479  15.927   0.000   0.012  -0.000   0.000   0.006
  0.000  -0.000   0.000 -73.170   0.000  -0.000 -63.802   0.000
 -0.052   0.012   0.012   0.000 -73.137  -0.000   0.000 -63.775
  0.000   0.000  -0.000  -0.000  -0.000 -73.171  -0.000  -0.000
  0.000  -0.000   0.000 -63.802   0.000  -0.000 -55.682   0.000
 -0.044   0.009   0.006   0.000 -63.775  -0.000   0.000 -55.659
  0.000   0.000  -0.000  -0.000  -0.000 -63.802  -0.000  -0.000
  0.000   0.000  -0.001   8.605  -0.001   0.001   5.043  -0.001
 -0.037  -0.004  -0.023  -0.001   8.627   0.000  -0.001   5.064
 -0.000  -0.000   0.001   0.001   0.000   8.603   0.001   0.000
 -0.000  -0.000   0.000  -0.004  -0.000   0.014  -0.004  -0.000
  0.000   0.000  -0.001  -0.050  -0.000  -0.000  -0.044  -0.000
  0.021  -0.006   0.005  -0.000  -0.079   0.000  -0.000  -0.072
 -0.000  -0.000   0.000  -0.000   0.000  -0.049  -0.000   0.000
 -0.000   0.000  -0.001   0.013   0.000   0.004   0.013   0.000
 -0.001   0.000   0.001   0.001   0.000  -0.001   0.001   0.000
  0.000  -0.000  -0.001   0.042  -0.000   0.000   0.036  -0.000
 -0.024   0.004   0.014   0.000   0.053  -0.000   0.000   0.047
  0.000   0.000   0.000   0.000  -0.000   0.042   0.000  -0.000
  0.001  -0.000  -0.001  -0.001  -0.000  -0.001  -0.003  -0.000
  0.001   0.000  -0.000   0.002  -0.000  -0.008   0.003   0.000
 -0.001  -0.001   0.000  -0.011   0.000  -0.000  -0.010   0.000
  0.024   0.003  -0.002  -0.000  -0.004   0.000  -0.000   0.003
  0.000   0.000   0.000  -0.000  -0.000  -0.011   0.000  -0.000
 -0.002  -0.001   0.000  -0.009  -0.000  -0.002  -0.012  -0.000
  0.008   0.001  -0.020   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   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
 -0.007  -0.001   0.016  -0.000   0.001   0.000  -0.000   0.002
  0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000
  0.002   0.000  -0.005   0.000  -0.000   0.000   0.000  -0.000
 -0.018  -0.012  -0.007  -0.000   0.003   0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.000   0.003  -0.001   0.000
  0.000   0.000   0.000  -0.004  -0.001  -0.000  -0.003  -0.001
  0.015   0.009   0.007   0.000  -0.013  -0.000   0.001  -0.010
 -0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000   0.000
 -0.000  -0.000  -0.000   0.004  -0.000   0.002   0.004  -0.000
 -0.005  -0.004  -0.002  -0.000   0.001  -0.001  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.005   0.000  -0.002   0.000  -0.000   0.002   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000
  0.007   1.038  -0.001   0.002   0.280   0.000  -0.003  -0.300  -0.000   0.000   0.009  -0.000   0.002  -0.003   0.007   0.001
  0.005  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   2.185   0.004  -0.001  -0.221  -0.004   0.001   0.007   0.000  -0.000  -0.039   0.095  -0.001  -0.000
 -0.002   0.280  -0.001   0.004   2.177  -0.001  -0.004  -0.211   0.001   0.000   0.007  -0.000  -0.000   0.000  -0.084   0.000
  0.000   0.000   0.000  -0.001  -0.001   2.191   0.001   0.001  -0.227  -0.000  -0.000   0.007   0.127  -0.001  -0.000   0.097
 -0.000  -0.003   0.000  -0.221  -0.004   0.001   0.264   0.005  -0.001  -0.007  -0.000   0.000   0.042  -0.103   0.001   0.000
  0.002  -0.300   0.001  -0.004  -0.211   0.001   0.005   0.252  -0.001  -0.000  -0.007   0.000   0.001  -0.000   0.093  -0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.227  -0.001  -0.001   0.270   0.000   0.000  -0.007  -0.138   0.001   0.000  -0.105
 -0.000   0.000  -0.000   0.007   0.000  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000
 -0.001   0.009  -0.000   0.000   0.007  -0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.007   0.000   0.000  -0.007  -0.000  -0.000   0.000   0.004  -0.000   0.000   0.002
  0.000   0.002   0.000  -0.039  -0.000   0.127   0.042   0.001  -0.138  -0.001  -0.000   0.004   1.992   0.001   0.000  -0.000
 -0.000  -0.003   0.000   0.095   0.000  -0.001  -0.103  -0.000   0.001   0.002   0.000  -0.000   0.001   1.995   0.000   0.000
 -0.000   0.007   0.000  -0.001  -0.084  -0.000   0.001   0.093   0.000  -0.000  -0.004   0.000   0.000   0.000   1.999   0.000
  0.000   0.001   0.000  -0.000   0.000   0.097   0.000  -0.000  -0.105  -0.000  -0.000   0.002  -0.000   0.000   0.000   1.995
 -0.000  -0.002   0.000   0.125   0.001   0.040  -0.136  -0.001  -0.043   0.004   0.000   0.001   0.000  -0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000  -0.011  -0.001  -0.000   0.011   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.002
 -0.000   0.000   0.000  -0.011  -0.000   0.000   0.011   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005  -0.000   0.000
  0.000  -0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.006  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.011  -0.000  -0.000   0.012   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.005
 -0.000   0.000   0.000  -0.010  -0.000  -0.001   0.011   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -0.003   0.000  -0.000  -0.005   0.000   0.000   0.005  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.004   0.000
  0.000   0.000  -0.000   0.001   0.000  -0.004  -0.001  -0.000   0.004   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.005   0.000   0.000
  0.002   0.003  -0.000   0.000   0.005  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006   0.000
 -0.000   0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.002   0.000  -0.000   0.005
 -0.000  -0.000   0.000  -0.003  -0.000  -0.001   0.004   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.003   0.000  -0.001
 -0.001  -0.002   0.000  -0.000  -0.002  -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   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
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.888  -0.001   0.006   0.354  -0.001  -0.006  -0.385   0.001   0.000   0.011  -0.000  -0.002   0.002  -0.018  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.006  -0.000   0.023   0.002  -0.000  -0.029  -0.002   0.000   0.000   0.000   0.000  -0.011   0.074  -0.001  -0.000
 -0.000   0.354  -0.000   0.002   0.133  -0.000  -0.002  -0.147   0.000   0.000   0.004  -0.000  -0.000   0.001   0.033  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.024   0.000   0.000  -0.030   0.000  -0.000   0.000   0.027  -0.000   0.000   0.074
 -0.000  -0.006   0.000  -0.029  -0.002   0.000   0.036   0.003  -0.000  -0.001  -0.000   0.000   0.011  -0.080   0.001   0.000
  0.000  -0.385   0.001  -0.002  -0.147   0.000   0.003   0.163  -0.000  -0.000  -0.005   0.000   0.000  -0.001  -0.036   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.030  -0.000  -0.000   0.037   0.000   0.000  -0.001  -0.029   0.000  -0.000  -0.081
  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   0.003  -0.000  -0.000
  0.000   0.011  -0.000   0.000   0.004  -0.000  -0.000  -0.005   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  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.003
 -0.000  -0.002   0.000  -0.011  -0.000   0.027   0.011   0.000  -0.029  -0.000  -0.000   0.001  -0.008   0.001   0.000  -0.003
  0.000   0.002  -0.000   0.074   0.001  -0.000  -0.080  -0.001   0.000   0.003   0.000  -0.000   0.001  -0.012   0.000   0.000
 -0.000  -0.018   0.000  -0.001   0.033   0.000   0.001  -0.036  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.006   0.000
 -0.000  -0.001   0.000  -0.000  -0.000   0.074   0.000   0.000  -0.081  -0.000  -0.000   0.003  -0.003   0.000   0.000  -0.013
  0.000   0.002  -0.000   0.025   0.000   0.010  -0.027  -0.001  -0.011   0.001   0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.011  -0.000   0.000   0.001
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.012   0.000  -0.000
 -0.000   0.004  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.010  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.012
  0.000  -0.000   0.000   0.000  -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   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.007   0.000   0.000  -0.002  -0.000   0.000   0.003  -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   0.001   0.000   0.000  -0.000  -0.005   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.005  -0.000   0.000
  0.000   0.007  -0.000  -0.000   0.002   0.000  -0.000  -0.003  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -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  -0.001  -0.000  -0.000
 -0.000  -0.003   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  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   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  -0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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      0.2503: real time      0.2510
    STRESS:  cpu time      2.6138: real time      2.6219
    FORCOR:  cpu time      0.4286: real time      0.4307
    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   731.21146   731.21146   731.21146
  Ewald     678.58403   688.15898 -2958.06560    -0.13259   -13.31258    -4.05296
  Hartree 21287.85900 21298.89032 18014.33802    -0.93366   -12.17962    -3.91858
  E(xc)   -4263.02920 -4263.02090 -4262.64811     0.01121     0.00470    -0.00123
  Local  -38097.12527-38118.13728-31194.28686     1.04066    25.55311     7.99950
  n-local  1639.23351  1639.26838  1638.72422     0.01571    -0.02490     0.02008
  augment  4108.44862  4108.48495  4109.88156     0.03861    -0.02233    -0.03060
  Kinetic 13914.17311 13914.52122 13920.20770    -0.03708    -0.02141    -0.03019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.64473    -0.62287    -0.63762     0.00286    -0.00304    -0.01396
  in kB      -0.42201    -0.40770    -0.41736     0.00187    -0.00199    -0.00914
  external pressure =       -0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2447.73
      direct lattice vectors                 reciprocal lattice vectors
    13.782089505 -0.000127385  0.000124279     0.072558325  0.041892927  0.000001390
    -6.891481915 11.936009785 -0.000766315     0.000000774  0.083780540  0.000005866
     0.000316540 -0.001041827 14.879594784    -0.000000606  0.000003965  0.067206132

  length of vectors
    13.782089507 13.782628674 14.879594824     0.083783817  0.083780540  0.067206132


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.384E+01 0.258E+01 -.180E+03   0.379E+01 -.264E+01 0.168E+03   0.599E-01 0.506E-01 0.121E+02
   -.194E+03 -.132E+03 0.159E+03   0.194E+03 0.131E+03 -.158E+03   0.411E+00 0.649E+00 -.801E+00
   0.212E+03 -.103E+03 0.159E+03   -.211E+03 0.103E+03 -.158E+03   -.834E+00 0.102E-01 -.832E+00
   -.173E+02 0.235E+03 0.159E+03   0.169E+02 -.234E+03 -.158E+03   0.394E+00 -.749E+00 -.801E+00
   -.226E+03 0.785E+02 -.123E+03   0.225E+03 -.786E+02 0.122E+03   0.499E+00 0.131E+00 0.341E+00
   0.461E+02 -.234E+03 -.124E+03   -.457E+02 0.234E+03 0.123E+03   -.406E+00 0.343E+00 0.388E+00
   0.181E+03 0.157E+03 -.123E+03   -.181E+03 -.157E+03 0.123E+03   -.143E+00 -.556E+00 0.361E+00
   -.651E+02 0.234E+03 0.123E+03   0.647E+02 -.233E+03 -.122E+03   0.378E+00 -.788E+00 -.762E+00
   -.169E+03 -.172E+03 0.123E+03   0.168E+03 0.172E+03 -.122E+03   0.446E+00 0.644E+00 -.770E+00
   -.323E+03 -.139E+03 0.255E+03   0.323E+03 0.138E+03 -.255E+03   0.550E+00 0.682E+00 0.526E+00
   0.413E+02 0.350E+03 0.255E+03   -.416E+02 -.350E+03 -.255E+03   0.336E+00 -.879E+00 0.525E+00
   -.208E+03 0.104E+03 -.178E+03   0.207E+03 -.104E+03 0.178E+03   0.757E+00 0.723E-01 0.403E+00
   -.348E+03 0.332E+03 -.196E+03   0.348E+03 -.332E+03 0.195E+03   -.557E-01 0.589E+00 0.582E+00
   0.234E+03 -.588E+02 0.122E+03   -.233E+03 0.589E+02 -.121E+03   -.833E+00 -.481E-01 -.695E+00
   0.282E+03 -.210E+03 0.256E+03   -.281E+03 0.210E+03 -.256E+03   -.932E+00 0.331E-01 0.502E+00
   0.150E+02 -.231E+03 -.179E+03   -.145E+02 0.230E+03 0.179E+03   -.494E+00 0.587E+00 0.465E+00
   0.193E+03 0.128E+03 -.179E+03   -.193E+03 -.128E+03 0.179E+03   -.278E+00 -.716E+00 0.417E+00
   -.114E+03 -.467E+03 -.198E+03   0.115E+03 0.468E+03 0.197E+03   -.540E+00 -.319E+00 0.662E+00
   0.464E+03 0.134E+03 -.198E+03   -.464E+03 -.134E+03 0.197E+03   0.563E+00 -.248E+00 0.603E+00
   -.276E+02 -.113E+03 -.661E+02   0.274E+02 0.112E+03 0.659E+02   0.153E+00 0.195E+00 0.209E+00
   -.139E+02 -.108E+03 -.923E+02   0.137E+02 0.108E+03 0.920E+02   0.180E+00 0.187E+00 0.291E+00
   0.101E+03 0.421E+02 -.925E+02   -.101E+03 -.422E+02 0.922E+02   -.260E+00 0.525E-01 0.303E+00
   0.168E+03 0.142E+03 -.106E+03   -.168E+03 -.143E+03 0.105E+03   0.448E+00 0.471E+00 0.395E+00
   0.111E+03 0.325E+02 -.662E+02   -.111E+03 -.325E+02 0.660E+02   -.243E+00 0.353E-01 0.211E+00
   0.395E+02 -.217E+03 -.106E+03   -.397E+02 0.217E+03 0.106E+03   0.186E+00 -.643E+00 0.425E+00
   0.778E+02 -.862E+02 0.666E+02   -.777E+02 0.860E+02 -.662E+02   -.116E+00 0.268E+00 -.373E+00
   0.144E+03 -.746E+02 0.127E+03   -.144E+03 0.743E+02 -.127E+03   -.122E+00 0.322E+00 0.123E+00
   -.867E+02 0.662E+02 -.924E+02   0.867E+02 -.659E+02 0.921E+02   0.704E-01 -.227E+00 0.304E+00
   -.207E+03 0.737E+02 -.106E+03   0.207E+03 -.738E+02 0.106E+03   -.621E+00 0.193E+00 0.427E+00
   -.836E+02 0.800E+02 -.663E+02   0.836E+02 -.798E+02 0.661E+02   0.936E-01 -.209E+00 0.214E+00
   0.365E+02 0.111E+03 0.664E+02   -.363E+02 -.111E+03 -.661E+02   -.195E+00 -.239E+00 -.378E+00
   -.114E+03 -.239E+02 0.658E+02   0.114E+03 0.239E+02 -.654E+02   0.294E+00 -.503E-01 -.361E+00
   -.732E+01 0.162E+03 0.127E+03   0.750E+01 -.162E+03 -.127E+03   -.196E+00 -.266E+00 0.116E+00
   0.149E+02 0.110E+03 0.819E+02   -.148E+02 -.110E+03 -.815E+02   -.159E+00 -.238E+00 -.428E+00
   -.137E+03 -.874E+02 0.127E+03   0.136E+03 0.874E+02 -.127E+03   0.318E+00 -.318E-01 0.107E+00
   0.878E+02 -.678E+02 0.818E+02   -.877E+02 0.675E+02 -.814E+02   -.114E+00 0.247E+00 -.418E+00
   -.103E+03 -.425E+02 0.819E+02   0.103E+03 0.425E+02 -.814E+02   0.273E+00 -.198E-01 -.436E+00
   -.160E+03 0.154E+02 -.199E+03   0.163E+03 -.412E+02 0.211E+03   -.326E+01 0.258E+02 -.124E+02
   -.148E+03 0.111E+02 -.219E+03   0.152E+03 -.373E+02 0.231E+03   -.389E+01 0.263E+02 -.114E+02
   0.643E+02 -.134E+03 -.220E+03   -.435E+02 0.151E+03 0.231E+03   -.209E+02 -.166E+02 -.114E+02
   -.104E+03 -.136E+03 0.201E+03   0.129E+03 0.126E+03 -.214E+03   -.244E+02 0.986E+01 0.124E+02
   0.170E+03 -.213E+02 0.201E+03   -.173E+03 0.472E+02 -.214E+03   0.349E+01 -.259E+02 0.125E+02
   0.724E+02 0.804E+02 -.327E+03   -.520E+02 -.664E+02 0.342E+03   -.205E+02 -.141E+02 -.153E+02
   -.847E+02 -.123E+03 0.212E+03   0.109E+03 0.113E+03 -.224E+03   -.247E+02 0.972E+01 0.118E+02
   0.663E+02 -.146E+03 -.199E+03   -.456E+02 0.162E+03 0.211E+03   -.207E+02 -.158E+02 -.123E+02
   0.149E+03 -.114E+02 0.212E+03   -.153E+03 0.376E+02 -.224E+03   0.396E+01 -.263E+02 0.118E+02
   0.834E+02 0.319E+02 0.307E+03   -.851E+02 -.663E+01 -.321E+03   0.171E+01 -.253E+02 0.140E+02
   0.348E+02 -.105E+03 -.328E+03   -.327E+02 0.805E+02 0.343E+03   -.211E+01 0.248E+02 -.152E+02
   -.144E+02 -.879E+02 0.308E+03   0.372E+02 0.767E+02 -.322E+03   -.228E+02 0.112E+02 0.141E+02
   0.839E+02 0.123E+03 -.219E+03   -.109E+03 -.113E+03 0.230E+03   0.248E+02 -.979E+01 -.114E+02
   -.665E+02 0.156E+03 0.201E+03   0.458E+02 -.172E+03 -.214E+03   0.207E+02 0.156E+02 0.126E+02
   -.106E+03 0.232E+02 -.329E+03   0.832E+02 -.128E+02 0.344E+03   0.227E+02 -.105E+02 -.152E+02
   -.646E+02 0.134E+03 0.211E+03   0.439E+02 -.150E+03 -.223E+03   0.208E+02 0.165E+02 0.117E+02
   0.933E+02 0.130E+03 -.199E+03   -.117E+03 -.120E+03 0.211E+03   0.240E+02 -.101E+02 -.123E+02
   -.695E+02 0.551E+02 0.306E+03   0.485E+02 -.691E+02 -.320E+03   0.211E+02 0.140E+02 0.139E+02
   -.250E+03 -.255E+03 0.333E+02   0.248E+03 0.282E+03 -.190E+02   0.227E+01 -.272E+02 -.144E+02
   -.208E+03 -.243E+03 0.911E+01   0.205E+03 0.269E+03 0.461E+01   0.328E+01 -.265E+02 -.138E+02
   0.314E+03 -.595E+02 0.863E+01   -.335E+03 0.435E+02 0.513E+01   0.213E+02 0.160E+02 -.138E+02
   -.176E+03 0.311E+03 0.143E+01   0.202E+03 -.322E+03 0.111E+02   -.259E+02 0.107E+02 -.126E+02
   -.182E+03 -.310E+03 0.144E+01   0.178E+03 0.338E+03 0.112E+02   0.360E+01 -.279E+02 -.126E+02
   0.361E+03 -.259E+01 0.196E+01   -.383E+03 -.144E+02 0.105E+02   0.226E+02 0.171E+02 -.125E+02
   -.106E+03 0.302E+03 0.873E+01   0.130E+03 -.312E+03 0.500E+01   -.245E+02 0.104E+02 -.138E+02
   0.345E+03 -.889E+02 0.341E+02   -.367E+03 0.733E+02 -.198E+02   0.223E+02 0.156E+02 -.143E+02
   -.953E+02 0.344E+03 0.334E+02   0.120E+03 -.355E+03 -.191E+02   -.246E+02 0.116E+02 -.144E+02
   0.802E+02 -.358E+03 -.312E+02   -.104E+03 0.369E+03 0.171E+02   0.244E+02 -.111E+02 0.142E+02
   -.315E+03 0.600E+02 -.232E+02   0.336E+03 -.442E+02 0.959E+01   -.213E+02 -.159E+02 0.136E+02
   0.156E+03 -.320E+03 0.286E+01   -.182E+03 0.332E+03 -.149E+02   0.262E+02 -.119E+02 0.121E+02
   0.105E+03 -.302E+03 -.234E+02   -.129E+03 0.313E+03 0.979E+01   0.244E+02 -.105E+02 0.136E+02
   -.355E+03 0.259E+02 0.345E+01   0.379E+03 -.924E+01 -.156E+02   -.234E+02 -.167E+02 0.122E+02
   -.354E+03 0.109E+03 -.318E+02   0.377E+03 -.931E+02 0.178E+02   -.223E+02 -.156E+02 0.141E+02
   0.270E+03 0.250E+03 -.321E+02   -.268E+03 -.277E+03 0.181E+02   -.262E+01 0.268E+02 0.141E+02
   0.209E+03 0.242E+03 -.230E+02   -.206E+03 -.269E+03 0.940E+01   -.313E+01 0.264E+02 0.137E+02
   0.200E+03 0.295E+03 0.370E+01   -.197E+03 -.323E+03 -.158E+02   -.271E+01 0.286E+02 0.122E+02
   0.609E+02 -.163E+03 -.270E+03   -.397E+02 0.169E+03 0.289E+03   -.213E+02 -.588E+01 -.183E+02
   0.605E+02 -.164E+03 -.301E+03   -.394E+02 0.170E+03 0.320E+03   -.212E+02 -.662E+01 -.192E+02
   0.111E+03 0.134E+03 -.301E+03   -.127E+03 -.119E+03 0.320E+03   0.163E+02 -.151E+02 -.191E+02
   -.592E+02 0.169E+03 0.273E+03   0.379E+02 -.175E+03 -.291E+03   0.213E+02 0.637E+01 0.184E+02
   -.113E+03 -.134E+03 0.272E+03   0.129E+03 0.119E+03 -.290E+03   -.159E+02 0.155E+02 0.183E+02
   0.255E+03 0.218E+03 -.351E+03   -.272E+03 -.203E+03 0.371E+03   0.170E+02 -.150E+02 -.198E+02
   -.601E+02 0.166E+03 0.287E+03   0.390E+02 -.173E+03 -.306E+03   0.212E+02 0.669E+01 0.190E+02
   0.110E+03 0.134E+03 -.271E+03   -.126E+03 -.118E+03 0.289E+03   0.157E+02 -.156E+02 -.184E+02
   -.113E+03 -.135E+03 0.287E+03   0.130E+03 0.120E+03 -.305E+03   -.164E+02 0.150E+02 0.189E+02
   -.166E+03 -.164E+03 0.359E+03   0.181E+03 0.149E+03 -.379E+03   -.159E+02 0.155E+02 0.198E+02
   0.608E+02 -.333E+03 -.348E+03   -.394E+02 0.340E+03 0.367E+03   -.215E+02 -.772E+01 -.196E+02
   -.600E+02 0.226E+03 0.358E+03   0.387E+02 -.232E+03 -.378E+03   0.213E+02 0.612E+01 0.197E+02
   0.174E+03 -.312E+02 0.273E+03   -.169E+03 0.527E+02 -.292E+03   -.520E+01 -.216E+02 0.184E+02
   -.172E+03 0.293E+02 -.301E+03   0.167E+03 -.509E+02 0.320E+03   0.493E+01 0.217E+02 -.191E+02
   0.226E+03 -.612E+02 0.359E+03   -.220E+03 0.826E+02 -.379E+03   -.535E+01 -.215E+02 0.198E+02
   0.174E+03 -.307E+02 0.288E+03   -.169E+03 0.523E+02 -.307E+03   -.476E+01 -.217E+02 0.191E+02
   -.171E+03 0.286E+02 -.271E+03   0.166E+03 -.500E+02 0.289E+03   0.563E+01 0.214E+02 -.184E+02
   -.317E+03 0.112E+03 -.348E+03   0.313E+03 -.134E+03 0.368E+03   0.416E+01 0.224E+02 -.197E+02
   0.152E+03 -.300E+03 -.561E+02   -.162E+03 0.318E+03 0.359E+02   0.107E+02 -.182E+02 0.203E+02
   0.163E+03 -.291E+03 -.920E+02   -.173E+03 0.310E+03 0.720E+02   0.101E+02 -.190E+02 0.201E+02
   0.171E+03 0.286E+03 -.917E+02   -.182E+03 -.305E+03 0.717E+02   0.113E+02 0.183E+02 0.200E+02
   -.333E+03 0.436E+01 -.918E+02   0.355E+03 -.499E+01 0.718E+02   -.215E+02 0.632E+00 0.201E+02
   0.225E+03 0.371E+03 -.405E+02   -.234E+03 -.388E+03 0.193E+02   0.884E+01 0.171E+02 0.213E+02
   0.185E+03 0.281E+03 -.564E+02   -.195E+03 -.299E+03 0.362E+02   0.105E+02 0.183E+02 0.203E+02
   -.336E+03 0.194E+02 -.563E+02   0.357E+03 -.194E+02 0.361E+02   -.211E+02 -.835E-01 0.203E+02
   -.434E+03 0.814E+01 -.406E+02   0.453E+03 -.706E+01 0.195E+02   -.193E+02 -.108E+01 0.213E+02
   0.210E+03 -.381E+03 -.403E+02   -.221E+03 0.397E+03 0.191E+02   0.106E+02 -.163E+02 0.213E+02
   0.332E+03 -.247E+02 0.474E+02   -.354E+03 0.244E+02 -.271E+02   0.215E+02 0.240E+00 -.203E+02
   -.145E+03 0.300E+03 0.470E+02   0.156E+03 -.318E+03 -.267E+02   -.110E+02 0.183E+02 -.204E+02
   0.429E+03 -.195E+02 0.104E+03   -.449E+03 0.202E+02 -.847E+02   0.197E+02 -.736E+00 -.199E+02
   0.335E+03 -.894E+01 0.811E+02   -.356E+03 0.936E+01 -.607E+02   0.213E+02 -.429E+00 -.204E+02
   -.160E+03 0.295E+03 0.810E+02   0.171E+03 -.313E+03 -.606E+02   -.104E+02 0.186E+02 -.204E+02
   -.197E+03 0.381E+03 0.104E+03   0.207E+03 -.398E+03 -.845E+02   -.926E+01 0.174E+02 -.199E+02
   -.187E+03 -.275E+03 0.468E+02   0.198E+03 0.294E+03 -.264E+02   -.104E+02 -.187E+02 -.204E+02
   -.176E+03 -.287E+03 0.810E+02   0.187E+03 0.305E+03 -.606E+02   -.111E+02 -.184E+02 -.204E+02
   -.233E+03 -.361E+03 0.105E+03   0.244E+03 0.378E+03 -.847E+02   -.107E+02 -.167E+02 -.199E+02
 -----------------------------------------------------------------------------------------------
   0.495E+00 0.161E+01 -.118E+02   0.153E-11 0.341E-12 -.995E-12   -.585E+00 -.183E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.88627      3.98159      5.88810         0.015098     -0.000499      0.017365
     -3.74854     11.90240     13.36374         0.000021      0.000512     -0.001381
     -1.54165      2.73860     13.36354        -0.000226     -0.001292     -0.001264
      5.29170      9.23139     13.36347         0.003062     -0.003383     -0.001923
      8.43714      9.19515      1.54685         0.000661     -0.004005      0.003895
      1.60167      2.71036      1.54827         0.005185      0.002409      0.002116
     10.63607      0.03283      1.54864        -0.002773      0.001083      0.002420
     -1.59757      5.25376      8.39825         0.002270      0.001928     -0.000962
      3.14180      7.92418      8.39811        -0.001970     -0.000796     -0.000522
     10.01710      3.94532      3.43203         0.003152     -0.004918     -0.003375
      5.29924      1.28850      3.43245        -0.004819     -0.004362     -0.004096
      1.54533      5.21767     11.45310         0.003543      0.000794      0.003054
      8.43263      1.24397      6.49192         0.001167      0.001200      0.000440
     -1.54182     10.69688      8.39769        -0.001661     -0.003747     -0.002716
      5.35725      6.70361      3.43152         0.001634      0.004307     -0.001616
      1.60047     10.66556     11.45515        -0.000938      0.003712      0.007609
     -3.14189      7.99142     11.45261         0.002421     -0.001059      0.000402
      8.48979      6.68017      6.49066        -0.000764      0.001746     -0.002729
      3.75938      4.01292      6.48962         0.002762      0.004878     -0.000357
     -1.54125      2.74413      1.62646        -0.000928      0.000214      0.001681
     -1.53067     10.69849     11.53266        -0.000228      0.000984     -0.000153
     -1.60339      5.26353     11.53377         0.000157      0.000197      0.001606
      5.28392      1.28485      6.59528         0.003183      0.003766     -0.000054
      5.28710      9.23132      1.62626         0.000595     -0.000177     -0.000210
      5.36391      6.72400      6.59133         0.001883     -0.001272     -0.002119
     -3.13877      7.99469      8.31429         0.000025     -0.000965     -0.000671
      3.75074      4.02720      3.33773        -0.002118     -0.001346     -0.005204
      3.13699      7.91570     11.53269        -0.000581     -0.000488      0.000758
     10.02569      3.93400      6.59370         0.000384      0.002655      0.000206
     -3.74514     11.90006      1.62604         0.000598      0.000763      0.000754
      1.54257      5.21495      8.31358        -0.002557      0.001651      0.000197
      1.60655     10.66560      8.31536        -0.001795      0.000337     -0.000874
      8.42098      1.23387      3.33892         0.001684     -0.003890     -0.000668
      8.42492      9.19750     13.28649        -0.001039     -0.000209     -0.002206
      8.50643      6.67764      3.33853         0.002696      0.000074     -0.002894
     10.64686      0.04232     13.28775        -0.000860      0.000921     -0.003564
      1.60687      2.69799     13.28920         0.001485      0.000330     -0.003608
     11.78276      1.30281      1.86879         0.001870      0.002666     -0.000230
     -1.97389      9.24921     11.75047         0.003182     -0.003340      0.001905
     -0.12683      5.60409     11.75165        -0.003829      0.005276      0.002050
     -2.11120      6.88497      8.07573         0.004735     -0.004584     -0.001172
      1.99198      6.65894      8.07279         0.002245      0.002448     -0.001465
      6.76128      1.61904      6.89342        -0.007772     -0.000600      0.003862
      4.78855     10.87122     13.05849         0.003220      0.003800     -0.003852
      6.76464      9.55502      1.86653        -0.004416     -0.000867      0.000980
     -4.91543     10.64615     13.05778        -0.004250     -0.000771     -0.002878
      8.91330      2.65388      3.06297        -0.000670      0.002549     -0.004382
      4.92379      5.27326      6.88764         0.001422      0.000246     -0.000670
      4.73382      2.89068      3.06097        -0.002059      0.009308     -0.005893
      2.10347      9.02402     11.75062        -0.005161     -0.001778      0.001681
      0.13012     10.34117      8.07052         0.000076     -0.000952     -0.001162
      8.98890      5.03975      6.89038         0.002486      0.002927      0.005858
      0.13114      2.35783     13.06139         0.000325     -0.003998     -0.003647
      2.12730      1.08195      1.86720        -0.000493     -0.002135     -0.000222
      7.02936      6.39606      3.06598        -0.004496     -0.000715     -0.003154
     11.47185      3.70845      2.51702        -0.012509     -0.002859      0.007326
     -2.32444     11.64613     12.41675         0.000971      0.001231     -0.000588
     -2.02792      4.10269     12.41819        -0.000009      0.001975     -0.002310
     11.26776      4.13976      7.44305        -0.007249     -0.007828     -0.008818
      4.56649      7.69689      7.44218         0.001198      0.009430     -0.000181
      4.83264      0.10836      7.44299        -0.008811     -0.001963     -0.000247
      4.35418      8.12892     12.41748         0.001973     -0.001082      0.000579
      4.83741      8.08194      2.51529         0.005916     -0.011962      0.009760
      4.36594      0.14851      2.51714         0.006548      0.010045      0.009862
     -4.35486      7.79817      7.42196         0.003161      0.008295     -0.000416
      2.03272      3.85767     12.40163        -0.000022      0.001423     -0.001368
      2.49400      3.84905      2.49804        -0.001348     -0.007763     -0.004658
      2.53694     11.76683     12.40172         0.002137     -0.000450      0.001155
      8.97905      7.85380      2.49618        -0.007533      0.010562     -0.007976
      2.05370     11.81465      7.42421         0.005782     -0.006964      0.001620
      2.32151      4.25897      7.42264        -0.006273     -0.002521     -0.001879
     -4.56452      8.24955     12.39956         0.000226     -0.001714     -0.000228
      9.20280      0.23598      2.49664         0.010139     -0.000725     -0.007427
     -0.06581      2.85036      1.97900        -0.002620      0.008511      0.007264
     -0.06113     10.82198     11.90435         0.003796      0.001729      0.002258
     -2.44494      6.47513     11.90371        -0.001786      0.000032      0.002306
      0.06756      5.09790      7.96134        -0.002270      0.008450     -0.001903
      2.43832      9.44167      7.96475        -0.004842     -0.008741     -0.001759
      4.43704      2.49206      6.97594         0.005247      0.007297      0.003186
      6.95461      9.07189     12.91645        -0.004252     -0.003750     -0.001686
      4.45851     10.45603      1.98098        -0.008064     -0.006322      0.007640
      2.44965      1.48668     12.91924         0.004528     -0.002462     -0.003703
      9.33145      5.45927      2.95623         0.005170      0.014799     -0.007614
      6.83254      6.86329      6.96940         0.001823     -0.005168     -0.000838
      6.95316      1.12595      2.95887         0.003636     -0.013718     -0.007447
     -2.50287      9.32999      7.96117         0.009474      0.001099     -0.002273
      2.50938      6.58073     11.90263         0.000262     -0.003520      0.001010
      4.39089      5.35229      2.95625        -0.013447      0.005577     -0.007124
     11.27268      1.37803     12.91539        -0.001959      0.002153     -0.002228
     -4.39120     10.56986      1.97974         0.009590     -0.003711      0.007062
      9.41269      2.59274      6.97253        -0.009924     -0.011220      0.001345
     -1.77061      3.12756      0.16352        -0.003721      0.005515      0.004350
     -1.74984     11.09771     10.07312        -0.001475      0.001541      0.003430
     -1.83927      4.87315     10.07412        -0.000681     -0.001981     -0.002223
      3.59383      7.90627     10.07343         0.000477      0.000061      0.000507
      5.10583      0.92685      5.12454        -0.002247     -0.003579      0.000475
      5.06803      8.84265      0.16322        -0.003509     -0.007004      0.008214
     -3.29792     11.90541      0.16329         0.007055     -0.000093      0.005600
     10.42765      3.96319      5.12391        -0.000530      0.000008      0.000715
      5.13653      7.05749      5.12192        -0.001068     -0.001186      0.003235
     -3.59345      7.98539      9.77336        -0.000124      0.001049      0.000548
      1.77748      4.82896      9.77378         0.000500      0.000013     -0.000622
      3.34104      4.03668      4.81257        -0.006465      0.003592      0.005667
     10.19449      0.04647     14.74671        -0.008753      0.000287      0.002568
      8.64936      8.80365     14.74525         0.003221     -0.008014      0.001486
      8.61962      0.87300      4.81322         0.003010     -0.003173     -0.012138
      1.82236     11.06146      9.77568         0.002167      0.001804      0.001799
      1.83740      3.08985     14.74748         0.004843      0.006542      0.000235
      8.72406      7.02827      4.81283         0.001820      0.004925     -0.000493
 -----------------------------------------------------------------------------------
    total drift:                               -0.090255     -0.220294     -0.130079


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.97518342 eV

  energy  without entropy=    -1002.97518342  energy(sigma->0) =    -1002.97518342
 
 d Force =-0.6012815E-06[-0.160E-05, 0.401E-06]  d Energy =-0.1882082E-04 0.182E-04
 d Force =-0.1081102E-01[-0.108E-01,-0.108E-01]  d Ewald  =-0.8066762E-02-0.274E-02


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


    POTLOK:  cpu time      2.1365: real time      2.1426


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


 stress matrix after NEB project (eV)
     -0.64473      0.00267     -0.01396
      0.00286     -0.62287     -0.00305
     -0.01399     -0.00304     -0.63762
  FORCES: max atom, RMS     0.023016    0.007683
  FORCE total and by dimension    0.080217    0.017365
  Stress total and by dimension    1.100283    0.644733


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     45.8906: real time     49.5794
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56013. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6818. kBytes
   fftplans  :       1699. kBytes
   grid      :       6692. kBytes
   one-center:        484. kBytes
   wavefun   :      10320. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      801.223
                            User time (sec):      778.960
                          System time (sec):       22.263
                         Elapsed time (sec):      812.360
  
                   Maximum memory used (kb):      350608.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1107808
                          Major page faults:            0
                 Voluntary context switches:        21127
