 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.04  16:48:47
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   96 groups


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


 INCAR:
   ALGO = All
   PREC = Normal
   LREAL = Auto
   EDIFF = 1e-06
   ENCUT = 520
   LASPH = .TRUE
   NELM = 100
   ISIF = 2
   IBRION = 1
   EDIFFG = -0.01
   NSW = 100
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NUPDOWN = 6
   NELECT = 1126
   LWAVE = .TRUE
   LCHARG = .True
   ISTART = 1
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4

 POTCAR:    PAW_PBE K_pv 17Jan2003                
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 -----------------------------------------------------------------------------
|                                                                             |
|           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 0.029 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.                          |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE K_pv 17Jan2003                
   VRHFIN =K:  p6s1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   450.4813 eV,   33.1094 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE K_pv 17Jan2003                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.500    partial core radius                                                         
   POMASS =   39.098; ZVAL   =    7.000    mass and valenz                                          
   RCORE  =    3.100    outmost cutoff radius                                                       
   RWIGS  =    4.300; RWIGS  =    2.275    wigner-seitz radius (au A)                               
   ENMAX  =  116.731; ENMIN  =   87.548 eV                                                          
   RCLOC  =    2.806    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.424                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    3.171    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    3.267    radius for radial grids                                                     
   RDEPT  =    2.513    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -3522.0595   2.0000                                                             
     2  0  0.50      -353.3851   2.0000                                                             
     2  1  1.50      -280.0935   6.0000                                                             
     3  0  0.50       -35.3419   2.0000                                                             
     3  1  1.50       -18.8125   6.0000                                                             
     4  0  0.50        -2.3190   1.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -18.8124623     23  3.000                                                                 
     1    -20.4087390     23  3.000                                                                 
     0     -2.3190215     23  3.100                                                                 
     0     20.4087390     23  3.100                                                                 
     2     -1.3605826     23  3.000                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13

 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 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                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  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
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   594.3153 eV,   43.6809 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Fe 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)                               
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                                          
   RCLOC  =    1.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  511.368                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.356    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.442    radius for radial grids                                                     
   RDEPT  =    1.890    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -6993.8440   2.0000                                                             
     2  0  0.50      -814.6047   2.0000                                                             
     2  1  1.50      -693.3689   6.0000                                                             
     3  0  0.50       -89.4732   2.0000                                                             
     3  1  1.50       -55.6373   6.0000                                                             
     3  2  2.50        -3.8151   7.0000                                                             
     4  0  0.50        -4.2551   1.0000                                                             
     4  1  1.50        -3.4015   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -3.8151135     23  2.300                                                                 
     2     -5.1756961     23  2.300                                                                 
     0     -4.2550963     23  2.300                                                                 
     0      7.2035603     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     18.4316424     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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=           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
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 12.09
 optimisation between [QCUT,QGAM] = [ 11.61, 23.34] = [ 37.75,152.57] Ry 
 Optimized for a Real-space Cutoff    1.73 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1     12    11.610    42.457    0.25E-04    0.54E-04    0.13E-05
   1     12    11.610    43.305    0.27E-04    0.56E-04    0.14E-05
   0     12    11.610    47.210    0.86E-04    0.10E-03    0.16E-05
   0     12    11.610    15.951    0.55E-04    0.68E-04    0.11E-05
   2     11    11.610     5.674    0.14E-04    0.13E-04    0.53E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry 
 Optimized for a Real-space Cutoff    1.08 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.508   176.870    0.41E-03    0.30E-03    0.72E-07
   0      7    11.508   105.762    0.39E-03    0.29E-03    0.70E-07
   1      7    11.508    55.370    0.37E-03    0.15E-03    0.64E-07
   1      7    11.508    20.208    0.34E-03    0.13E-03    0.59E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry 
 Optimized for a Real-space Cutoff    1.08 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.508   159.560    0.43E-03    0.41E-03    0.89E-07
   0      7    11.508   115.863    0.42E-03    0.41E-03    0.87E-07
   1      7    11.508    88.339    0.49E-03    0.70E-04    0.69E-07
   1      7    11.508    48.592    0.48E-03    0.68E-04    0.67E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 11.64, 23.27] = [ 37.91,151.63] Ry 
 Optimized for a Real-space Cutoff    1.04 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.635    20.381    0.14E-03    0.49E-03    0.18E-06
   0      7    11.635    15.268    0.16E-03    0.52E-03    0.19E-06
   1      7    11.635     5.964    0.30E-03    0.44E-03    0.22E-06
   1      7    11.635     5.382    0.27E-03    0.34E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry 
 Optimized for a Real-space Cutoff    1.36 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9    11.539    80.901    0.48E-03    0.49E-03    0.13E-06
   2      9    11.539    75.754    0.49E-03    0.50E-03    0.13E-06
   0      9    11.539    58.752    0.78E-04    0.57E-04    0.19E-06
   0      9    11.539    30.679    0.72E-04    0.52E-04    0.18E-06
   1      9    11.539    17.977    0.35E-03    0.18E-03    0.12E-06
   1      9    11.539    13.559    0.29E-03    0.15E-03    0.10E-06
  PAW_PBE K_pv 17Jan2003                :
 energy of atom  1       EATOM= -450.4813
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW_PBE Al 04Jan2001                  :
 energy of atom  2       EATOM=  -53.5387
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  3       EATOM= -103.0669
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  5       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)


 POSCAR: K16 Al15 Fe1 Si48 O128
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.430  0.352  0.361- 144 2.90 176 2.97  89 3.01  96 3.01  86 3.03 192 3.05 124 3.08 140 3.31
                           108 3.39 160 3.45  64 3.63  33 3.67  18 3.68  29 3.74  46 3.78  60 3.79
   2  0.431  0.352  0.863-  97 2.90  88 2.96 177 2.98 145 2.99 193 3.03  87 3.03 125 3.07 141 3.34
                           109 3.39 161 3.43  65 3.62  32 3.63  19 3.68  28 3.71  61 3.78  47 3.79
   3  0.431  0.851  0.361- 178 2.93 146 2.96  98 2.96  91 2.97  84 2.97 126 3.05 194 3.06 110 3.41
                           142 3.42 162 3.44  66 3.61  35 3.64 208 3.68  31 3.70  62 3.77  44 3.82
   4  0.431  0.852  0.863- 147 2.95  99 2.95 179 2.97  90 2.98  85 3.01 127 3.04 195 3.05 143 3.33
                           111 3.39 163 3.49  67 3.60  34 3.65  17 3.66  30 3.70  63 3.76  45 3.79
   5  0.931  0.352  0.362- 100 2.97  93 2.97 148 2.98 180 2.98  82 3.02 196 3.06 120 3.06 136 3.32
                           104 3.40 164 3.45  68 3.62  37 3.65  22 3.68  25 3.71  56 3.78  42 3.78
   6  0.931  0.352  0.862- 149 2.96 101 2.97 181 2.97  92 2.99  83 3.03 197 3.05 121 3.06 137 3.33
                           105 3.39 165 3.44  69 3.62  36 3.66  23 3.67  24 3.72  57 3.77  43 3.79
   7  0.931  0.851  0.362- 182 2.92 150 2.95 102 2.97  95 2.99  80 3.04 122 3.05 198 3.05 106 3.32
                           138 3.36 166 3.47  70 3.61  39 3.66  20 3.67  27 3.71  58 3.74  40 3.82
   8  0.930  0.851  0.861- 151 2.96 103 2.97 183 2.97  94 2.98  81 3.03 199 3.05 123 3.08 139 3.34
                           107 3.38 167 3.42  71 3.62  38 3.66  21 3.67  26 3.71  59 3.78  41 3.80
   9  0.070  0.149  0.137- 152 2.96 184 2.97 104 2.98  81 2.99  94 3.03 116 3.05 200 3.05 132 3.34
                           100 3.40 168 3.47  72 3.62  41 3.66  26 3.68  21 3.71  52 3.77  38 3.80
  10  0.070  0.148  0.639- 105 2.97 185 2.97 153 2.98  80 2.99  95 3.03 117 3.04 201 3.04 133 3.35
                           101 3.36 169 3.41  73 3.62  40 3.66  27 3.68  20 3.72  53 3.73  39 3.80
  11  0.068  0.647  0.137- 106 2.96 154 2.97 186 2.97  83 2.98  92 3.01 118 3.05 202 3.05 134 3.32
                           102 3.39 170 3.46  74 3.60  43 3.66  24 3.67  23 3.70  54 3.77  36 3.78
  12  0.070  0.649  0.638- 155 2.94 187 2.97 107 2.98  82 2.98  93 3.01 203 3.04 119 3.07 135 3.34
                           103 3.38 171 3.45  75 3.61  42 3.65  25 3.67  22 3.72  55 3.77  37 3.79
  13  0.570  0.149  0.139- 156 2.96 108 2.97 188 2.97  85 2.98  90 3.04 204 3.05 112 3.09 128 3.33
                            96 3.38 172 3.45  76 3.61  45 3.66  30 3.68  17 3.72  48 3.79  34 3.80
  14  0.571  0.149  0.638-  84 2.95 157 2.95 189 2.96 109 2.98 113 2.99  91 3.03 205 3.08 129 3.31
                           173 3.46  97 3.50  77 3.61  31 3.66  44 3.67 208 3.70  35 3.79  49 3.81
  15  0.570  0.648  0.138- 158 2.95 110 2.97 190 2.97  87 2.98  88 3.02 206 3.04 114 3.07 130 3.33
                            98 3.40 174 3.46  78 3.61  47 3.65  28 3.67  19 3.72  50 3.78  32 3.79
  16  0.569  0.648  0.639- 111 2.96  86 2.97 159 2.98 191 2.99  89 3.04 207 3.05 115 3.07 131 3.28
                            99 3.40 175 3.44  79 3.62  46 3.65  29 3.69  18 3.71  33 3.77  51 3.79
  17  0.391  0.086  0.897- 112 1.74 145 1.74 179 1.74  85 1.75  65 3.06  75 3.13  45 3.20  48 3.23
                             4 3.66  13 3.72   2 4.28
  18  0.391  0.588  0.398- 115 1.74 176 1.74 146 1.75  86 1.75  66 3.06  72 3.13  46 3.20  51 3.25
                             1 3.68  16 3.71   3 4.25
  19  0.391  0.588  0.897- 114 1.74 177 1.74 147 1.75  87 1.75  67 3.06  73 3.13  47 3.20  50 3.25
                             2 3.68  15 3.72   4 4.25
  20  0.893  0.087  0.397- 117 1.74 182 1.75 148 1.75  80 1.75  68 3.06  78 3.11  40 3.19  53 3.24
                             7 3.67  10 3.72   5 4.27
  21  0.891  0.087  0.897- 116 1.74 183 1.74 149 1.75  81 1.75  69 3.05  79 3.13  41 3.20  52 3.25
                             8 3.67   9 3.71   6 4.26
  22  0.891  0.587  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.06  76 3.13  42 3.20  55 3.24
                             5 3.68  12 3.72   7 4.25
  23  0.891  0.587  0.897- 118 1.74 181 1.75 151 1.75  83 1.75  71 3.05  77 3.13  43 3.20  54 3.24
                             6 3.67  11 3.70   8 4.27
  24  0.109  0.413  0.103- 121 1.74 186 1.74 152 1.75  92 1.75  72 3.06  66 3.13  36 3.20  57 3.25
                            11 3.67   6 3.72   9 4.25
  25  0.109  0.413  0.603- 120 1.74 187 1.74 153 1.75  93 1.76  73 3.06  67 3.13  37 3.19  56 3.24
                            12 3.67   5 3.71  10 4.29
  26  0.107  0.912  0.102- 123 1.74 184 1.74 154 1.75  94 1.75  74 3.06  64 3.14  38 3.19  59 3.24
                             9 3.68   8 3.71  11 4.27
  27  0.108  0.911  0.603- 122 1.74 185 1.74 155 1.75  95 1.75  75 3.05  65 3.14  39 3.20  58 3.24
                            10 3.68   7 3.71  12 4.24
  28  0.609  0.412  0.104- 125 1.74 190 1.74 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.25
                            15 3.67   2 3.71  13 4.26
  29  0.609  0.412  0.604- 124 1.74 191 1.74 157 1.75  89 1.75  77 3.05  71 3.13  33 3.21  60 3.24
                            16 3.69   1 3.74  14 4.24
  30  0.609  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.76  78 3.05  68 3.13  34 3.21  63 3.24
                            13 3.68   4 3.70  15 4.26
  31  0.608  0.913  0.602- 126 1.74 159 1.75 189 1.75  91 1.76  79 3.06  69 3.13  35 3.21  62 3.24
                            14 3.66   3 3.70  16 4.28
  32  0.383  0.401  0.085-  88 1.59 130 1.61 160 1.62 193 1.63  48 2.98  57 3.08  28 3.20   2 3.63
                            15 3.79
  33  0.383  0.402  0.586-  89 1.59 131 1.61 161 1.63 192 1.63  49 2.98  56 3.08  29 3.21   1 3.67
                            16 3.77
  34  0.383  0.900  0.086-  90 1.60 128 1.61 162 1.63 195 1.63  50 2.98  59 3.08  30 3.21   4 3.65
                            13 3.80
  35  0.382  0.901  0.584-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.99  58 3.08  31 3.21   3 3.64
                            14 3.79
  36  0.883  0.400  0.085-  92 1.60 134 1.61 164 1.63 197 1.63  52 2.99  61 3.08  24 3.20   6 3.66
                            11 3.78
  37  0.884  0.401  0.586-  93 1.60 135 1.61 165 1.63 196 1.63  53 2.98  60 3.09  25 3.19   5 3.65
                            12 3.79
  38  0.882  0.900  0.085-  94 1.59 132 1.61 166 1.63 199 1.63  54 2.99  63 3.08  26 3.19   8 3.66
                             9 3.80
  39  0.883  0.900  0.586-  95 1.59 133 1.61 167 1.63 198 1.63  55 2.98  62 3.08  27 3.20   7 3.66
                            10 3.80
  40  0.118  0.101  0.416-  80 1.59 138 1.61 168 1.63 201 1.63  56 2.98  49 3.09  20 3.19  10 3.66
                             7 3.82
  41  0.116  0.100  0.913-  81 1.59 139 1.61 169 1.63 200 1.63  57 2.98  48 3.07  21 3.20   9 3.66
                             8 3.80
  42  0.117  0.599  0.415-  82 1.59 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.20  12 3.65
                             5 3.78
  43  0.117  0.600  0.915-  83 1.59 137 1.61 171 1.63 202 1.63  59 2.98  50 3.08  23 3.20  11 3.66
                             6 3.79
  44  0.622  0.099  0.415-  84 1.59 142 1.60 205 1.62 172 1.63  60 2.99  53 3.07  14 3.67   3 3.82

  45  0.617  0.100  0.915-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.99  52 3.08  17 3.20  13 3.66
                             4 3.79
  46  0.617  0.600  0.415-  86 1.60 140 1.61 174 1.63 207 1.63  62 2.99  55 3.08  18 3.20  16 3.65
                             1 3.78
  47  0.617  0.600  0.915-  87 1.60 141 1.61 175 1.63 206 1.63  63 2.99  54 3.08  19 3.20  15 3.65
                             2 3.79
  48  0.327  0.199  0.076- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.98  41 3.07  64 3.10  17 3.23
                            13 3.79   1 3.93   9 4.11
  49  0.327  0.202  0.584- 113 1.59  97 1.62 201 1.62 161 1.63  33 2.98  65 3.08  40 3.09  14 3.81
                             2 3.85  10 4.06
  50  0.328  0.698  0.078- 114 1.59  98 1.62 202 1.63 162 1.63  34 2.98  43 3.08  66 3.10  19 3.25
                            15 3.78   3 3.91  11 4.11
  51  0.327  0.700  0.578- 115 1.59  99 1.63 203 1.63 163 1.63  35 2.99  42 3.08  67 3.10  18 3.25
                            16 3.79   4 3.92  12 4.10
  52  0.828  0.198  0.078- 116 1.59 100 1.63 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.25
                             9 3.77   5 3.91  13 4.11
  53  0.832  0.199  0.579- 117 1.59 205 1.62 101 1.62 165 1.63  37 2.98  44 3.07  69 3.10  20 3.24
                            10 3.73   6 3.90  14 4.14
  54  0.828  0.698  0.078- 118 1.59 102 1.63 206 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.77   7 3.92  15 4.10
  55  0.828  0.698  0.578- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.98  46 3.08  71 3.10  22 3.24
                            12 3.77   8 3.90  16 4.11
  56  0.173  0.302  0.422- 120 1.59 104 1.62 192 1.63 168 1.63  40 2.98  33 3.08  72 3.10  25 3.24
                             5 3.78   9 3.93   1 4.10
  57  0.172  0.302  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.98  32 3.08  73 3.10  24 3.25
                             6 3.77  10 3.90   2 4.09
  58  0.170  0.801  0.421- 122 1.59 106 1.63 170 1.63 194 1.63  42 2.98  35 3.08  74 3.09  27 3.24
                             7 3.74  11 3.92   3 4.13
  59  0.172  0.801  0.922- 123 1.59 107 1.62 171 1.63 195 1.63  43 2.98  34 3.08  75 3.10  26 3.24
                             8 3.78  12 3.91   4 4.11
  60  0.673  0.302  0.423- 124 1.59 108 1.63 196 1.63 172 1.63  44 2.99  37 3.09  76 3.11  29 3.24
                             1 3.79  13 3.92   5 4.11
  61  0.672  0.302  0.922- 125 1.59 109 1.62 197 1.63 173 1.63  45 2.99  36 3.08  77 3.10  28 3.25
                             2 3.78  14 3.92   6 4.12
  62  0.672  0.802  0.422- 126 1.59 110 1.63 198 1.63 174 1.63  46 2.99  39 3.08  78 3.10  31 3.24
                             3 3.77  15 3.92   7 4.10
  63  0.672  0.802  0.921- 127 1.59 199 1.63 111 1.63 175 1.63  47 2.99  38 3.08  79 3.10  30 3.24
                             4 3.76  16 3.90   8 4.11
  64  0.321  0.083  0.196- 184 1.59 144 1.60 128 1.63  96 1.64  48 3.10 208 3.12  26 3.14   1 3.63
                            13 3.98   9 4.03
  65  0.322  0.084  0.700- 185 1.59 145 1.60 129 1.63  97 1.64  17 3.06  49 3.08  27 3.14   2 3.62
                            14 4.02  10 4.02
  66  0.323  0.584  0.199- 186 1.60 146 1.60 130 1.63  98 1.64  18 3.06  50 3.10  24 3.13   3 3.61
                            15 3.99  11 4.05
  67  0.323  0.585  0.699- 187 1.60 147 1.60 131 1.63  99 1.65  19 3.06  51 3.10  25 3.13   4 3.60
                            16 3.97  12 4.04
  68  0.822  0.083  0.199- 188 1.60 148 1.60 132 1.63 100 1.65  20 3.06  52 3.10  30 3.13   5 3.62
                             9 4.00  13 4.05
  69  0.823  0.084  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.62
                            10 3.99  14 4.04
  70  0.822  0.583  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.06  54 3.10  28 3.13   7 3.61
                            11 3.98  15 4.04
  71  0.822  0.583  0.700- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.13   8 3.62
                            12 3.99  16 4.06
  72  0.178  0.417  0.301- 176 1.60 152 1.60 136 1.63 104 1.64  24 3.06  56 3.10  18 3.13   9 3.62
                             5 3.99   1 4.04
  73  0.178  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.64  25 3.06  57 3.10  19 3.13  10 3.62
                             6 3.99   2 4.05
  74  0.174  0.914  0.299- 178 1.60 154 1.60 138 1.63 106 1.64  26 3.06  58 3.09  11 3.60   7 3.95
                             3 4.08
  75  0.177  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.10  17 3.13  12 3.61
                             8 3.98   4 4.05
  76  0.677  0.417  0.301- 180 1.60 156 1.60 140 1.63 108 1.65  28 3.06  60 3.11  22 3.13  13 3.61
                             1 3.98   5 4.05
  77  0.678  0.417  0.801- 181 1.60 157 1.60 141 1.63 109 1.64  29 3.05  61 3.10  23 3.13  14 3.61
                             2 3.99   6 4.05
  78  0.681  0.915  0.300- 182 1.60 158 1.60 142 1.62 110 1.65  30 3.05  62 3.10  20 3.11  15 3.61
                             7 4.01   3 4.03
  79  0.677  0.916  0.800- 183 1.60 159 1.60 143 1.63 111 1.65  31 3.06  63 3.10  21 3.13  16 3.62
                             4 3.99   8 4.05
  80  0.011  0.075  0.425-  40 1.59  20 1.75  10 2.99   7 3.04
  81  0.009  0.075  0.923-  41 1.59  21 1.75   9 2.99   8 3.03
  82  0.009  0.575  0.425-  42 1.59  22 1.75  12 2.98   5 3.02
  83  0.010  0.575  0.925-  43 1.59  23 1.75  11 2.98   6 3.03
  84  0.516  0.071  0.427-  44 1.59 208 1.86  14 2.95   3 2.97
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.98   4 3.01
  86  0.509  0.576  0.426-  46 1.60  18 1.75  16 2.97   1 3.03
  87  0.509  0.575  0.924-  47 1.60  19 1.75  15 2.98   2 3.03
  88  0.491  0.425  0.075-  32 1.59  28 1.76   2 2.96  15 3.02
  89  0.491  0.424  0.576-  33 1.59  29 1.75   1 3.01  16 3.04
  90  0.491  0.924  0.076-  34 1.60  30 1.76   4 2.98  13 3.04
  91  0.489  0.925  0.574-  35 1.60  31 1.76   3 2.97  14 3.03
  92  0.991  0.425  0.076-  36 1.60  24 1.75   6 2.99  11 3.01
  93  0.991  0.426  0.575-  37 1.60  25 1.76   5 2.97  12 3.01
  94  0.990  0.925  0.074-  38 1.59  26 1.75   8 2.98   9 3.03
  95  0.990  0.924  0.576-  39 1.59  27 1.75   7 2.99  10 3.03
  96  0.353  0.171  0.164-  48 1.62  64 1.64   1 3.01  13 3.38
  97  0.351  0.177  0.674-  49 1.62  65 1.64   2 2.90  14 3.50
  98  0.354  0.673  0.168-  50 1.62  66 1.64   3 2.96  15 3.40
  99  0.354  0.675  0.669-  51 1.63  67 1.65   4 2.95  16 3.40
 100  0.854  0.173  0.169-  52 1.63  68 1.65   5 2.97   9 3.40
 101  0.857  0.173  0.669-  53 1.62  69 1.65   6 2.97  10 3.36
 102  0.854  0.672  0.168-  54 1.63  70 1.65   7 2.97  11 3.39
 103  0.854  0.672  0.668-  55 1.62  71 1.64   8 2.97  12 3.38
 104  0.147  0.328  0.332-  56 1.62  72 1.64   9 2.98   5 3.40
 105  0.146  0.328  0.832-  57 1.62  73 1.64  10 2.97   6 3.39
 106  0.141  0.825  0.331-  58 1.63  74 1.64  11 2.96   7 3.32
 107  0.145  0.828  0.833-  59 1.62  75 1.64  12 2.98   8 3.38
 108  0.646  0.328  0.333-  60 1.63  76 1.65  13 2.97   1 3.39
 109  0.646  0.328  0.833-  61 1.62  77 1.64  14 2.98   2 3.39
 110  0.648  0.827  0.332-  62 1.63  78 1.65  15 2.97   3 3.41
 111  0.645  0.827  0.831-  63 1.63  79 1.65  16 2.96   4 3.39
 112  0.385  0.160  0.007-  48 1.58  17 1.74  13 3.09
 113  0.389  0.164  0.518-  49 1.59 208 1.85  14 2.99
 114  0.385  0.660  0.008-  50 1.59  19 1.74  15 3.07
 115  0.385  0.660  0.509-  51 1.59  18 1.74  16 3.07
 116  0.885  0.158  0.008-  52 1.59  21 1.74   9 3.05
 117  0.888  0.159  0.509-  53 1.59  20 1.74  10 3.04
 118  0.885  0.659  0.008-  54 1.59  23 1.74  11 3.05
 119  0.885  0.659  0.508-  55 1.59  22 1.74  12 3.07
 120  0.115  0.342  0.492-  56 1.59  25 1.74   5 3.06
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.06
 122  0.114  0.839  0.492-  58 1.59  27 1.74   7 3.05
 123  0.114  0.839  0.992-  59 1.59  26 1.74   8 3.08
 124  0.615  0.340  0.492-  60 1.59  29 1.74   1 3.08
 125  0.615  0.341  0.993-  61 1.59  28 1.74   2 3.07
 126  0.615  0.842  0.491-  62 1.59  31 1.74   3 3.05
 127  0.614  0.841  0.991-  63 1.59  30 1.74   4 3.04
 128  0.374  0.003  0.154-  34 1.61  64 1.63  13 3.33
 129  0.374  0.006  0.652-  35 1.61  65 1.63  14 3.31
 130  0.374  0.504  0.154-  32 1.61  66 1.63  15 3.33
 131  0.375  0.506  0.653-  33 1.61  67 1.63  16 3.28
 132  0.874  0.003  0.154-  38 1.61  68 1.63   9 3.34
 133  0.874  0.003  0.655-  39 1.61  69 1.63  10 3.35
 134  0.874  0.503  0.154-  36 1.61  70 1.63  11 3.32
 135  0.875  0.503  0.655-  37 1.61  71 1.63  12 3.34
 136  0.125  0.496  0.346-  42 1.61  72 1.63   5 3.32
 137  0.126  0.497  0.846-  43 1.61  73 1.63   6 3.33
 138  0.128  0.998  0.347-  40 1.61  74 1.63   7 3.36
 139  0.126  0.997  0.845-  41 1.61  75 1.63   8 3.34
 140  0.625  0.497  0.347-  46 1.61  76 1.63   1 3.31
 141  0.626  0.497  0.846-  47 1.61  77 1.63   2 3.34
 142  0.633  0.998  0.345-  44 1.60  78 1.62   3 3.42
 143  0.626  0.997  0.846-  45 1.61  79 1.63   4 3.33
 144  0.371  0.141  0.313-  64 1.60 208 1.85   1 2.90
 145  0.373  0.135  0.816-  65 1.60  17 1.74   2 2.99
 146  0.373  0.637  0.316-  66 1.60  18 1.75   3 2.96
 147  0.373  0.638  0.816-  67 1.60  19 1.75   4 2.95
 148  0.873  0.136  0.316-  68 1.60  20 1.75   5 2.98
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.96
 150  0.873  0.637  0.316-  70 1.60  22 1.75   7 2.95
 151  0.873  0.637  0.816-  71 1.60  23 1.75   8 2.96
 152  0.127  0.363  0.185-  72 1.60  24 1.75   9 2.96
 153  0.127  0.364  0.684-  73 1.60  25 1.75  10 2.98
 154  0.123  0.862  0.183-  74 1.60  26 1.75  11 2.97
 155  0.127  0.862  0.685-  75 1.60  27 1.75  12 2.94
 156  0.626  0.363  0.185-  76 1.60  28 1.75  13 2.96
 157  0.628  0.363  0.685-  77 1.60  29 1.75  14 2.95
 158  0.630  0.862  0.184-  78 1.60  30 1.75  15 2.95
 159  0.626  0.864  0.684-  79 1.60  31 1.75  16 2.98
 160  0.364  0.321  0.127-  32 1.62  48 1.63   1 3.45
 161  0.362  0.324  0.631-  33 1.63  49 1.63   2 3.43
 162  0.364  0.820  0.128-  34 1.63  50 1.63   3 3.44
 163  0.362  0.822  0.627-  35 1.63  51 1.63   4 3.49
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.45
 165  0.868  0.321  0.629-  37 1.63  53 1.63   6 3.44
 166  0.864  0.820  0.127-  38 1.63  54 1.63   7 3.47
 167  0.864  0.820  0.629-  39 1.63  55 1.63   8 3.42
 168  0.137  0.180  0.373-  40 1.63  56 1.63   9 3.47
 169  0.135  0.180  0.871-  41 1.63  57 1.63  10 3.41
 170  0.135  0.679  0.372-  42 1.63  58 1.63  11 3.46
 171  0.136  0.679  0.872-  43 1.63  59 1.63  12 3.45
 172  0.637  0.179  0.373-  44 1.63  60 1.63  13 3.45
 173  0.636  0.179  0.873-  45 1.63  61 1.63  14 3.46
 174  0.636  0.680  0.373-  46 1.63  62 1.63  15 3.46
 175  0.636  0.680  0.872-  47 1.63  63 1.63  16 3.44
 176  0.298  0.469  0.344-  72 1.60  18 1.74   1 2.97
 177  0.298  0.469  0.843-  73 1.60  19 1.74   2 2.98
 178  0.295  0.960  0.340-  74 1.60 208 1.85   3 2.93
 179  0.298  0.967  0.844-  75 1.60  17 1.74   4 2.97
 180  0.798  0.468  0.344-  76 1.60  22 1.74   5 2.98
 181  0.798  0.468  0.844-  77 1.60  23 1.75   6 2.97
 182  0.802  0.966  0.343-  78 1.60  20 1.75   7 2.92
 183  0.798  0.968  0.843-  79 1.60  21 1.74   8 2.97
 184  0.201  0.031  0.154-  64 1.59  26 1.74   9 2.97
 185  0.201  0.031  0.657-  65 1.59  27 1.74  10 2.97
 186  0.202  0.532  0.157-  66 1.60  24 1.74  11 2.97
 187  0.203  0.533  0.657-  67 1.60  25 1.74  12 2.97
 188  0.702  0.032  0.157-  68 1.60  30 1.74  13 2.97
 189  0.702  0.033  0.656-  69 1.60  31 1.75  14 2.96
 190  0.702  0.532  0.157-  70 1.60  28 1.74  15 2.97
 191  0.702  0.531  0.657-  71 1.60  29 1.74  16 2.99
 192  0.295  0.350  0.478-  56 1.63  33 1.63   1 3.05
 193  0.295  0.350  0.977-  57 1.63  32 1.63   2 3.03
 194  0.293  0.850  0.476-  58 1.63  35 1.63   3 3.06
 195  0.294  0.849  0.978-  59 1.63  34 1.63   4 3.05
 196  0.795  0.349  0.479-  60 1.63  37 1.63   5 3.06
 197  0.795  0.349  0.978-  61 1.63  36 1.63   6 3.05
 198  0.795  0.849  0.479-  62 1.63  39 1.63   7 3.05
 199  0.794  0.849  0.977-  63 1.63  38 1.63   8 3.05
 200  0.205  0.151  0.021-  48 1.62  41 1.63   9 3.05
 201  0.206  0.152  0.524-  49 1.62  40 1.63  10 3.04
 202  0.205  0.651  0.022-  50 1.63  43 1.63  11 3.05
 203  0.205  0.651  0.522-  51 1.63  42 1.63  12 3.04
 204  0.705  0.150  0.023-  52 1.63  45 1.63  13 3.05
 205  0.710  0.152  0.523-  53 1.62  44 1.62  14 3.08
 206  0.705  0.651  0.022-  54 1.63  47 1.63  15 3.04
 207  0.705  0.650  0.523-  55 1.63  46 1.63  16 3.05
 208  0.393  0.088  0.398- 144 1.85 113 1.85 178 1.85  84 1.86  64 3.12   3 3.68  14 3.70   1 4.27


  LATTYP: Found a triclinic cell.
 ALAT       =    16.0731484890
 B/A-ratio  =     1.5102828863
 C/A-ratio  =     1.0762127193
 COS(alpha) =     0.0023119112
 COS(beta)  =     0.3765635687
 COS(gamma) =     0.8111502438
  
  Lattice vectors:
  
 A1 = (   3.9687849250,   7.3020420025, -13.7577262352)
 A2 = (  18.6193670526,   7.3020420025, -13.7577262352)
 A3 = (  -7.0800728332,  -7.7345154870, -13.7577262352)


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 :    3030.7490

  direct lattice vectors                    reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430

  position of ions in fractional coordinates (direct lattice)
     0.429960998  0.352000372  0.361193814
     0.430519804  0.352147725  0.862971164
     0.430668862  0.851160230  0.361385949
     0.430867160  0.851705503  0.862684188
     0.930563651  0.351661483  0.361955417
     0.930684658  0.351691911  0.861717131
     0.930805384  0.850905621  0.362478278
     0.929852230  0.851217311  0.860785581
     0.069539863  0.148529970  0.137493979
     0.070351263  0.148071457  0.639049470
     0.068422457  0.647209205  0.137486308
     0.069678939  0.648665930  0.638439845
     0.569802445  0.148775605  0.138961338
     0.570682642  0.148909425  0.638184710
     0.569875890  0.648215326  0.137895783
     0.569134689  0.648238442  0.638517325
     0.391407529  0.086257228  0.896780717
     0.391214686  0.588472114  0.397560252
     0.391330897  0.588142147  0.896837788
     0.892814035  0.086608163  0.396745142
     0.890728611  0.087250174  0.896640753
     0.890966034  0.587461901  0.396930249
     0.891270633  0.587474528  0.897116550
     0.108966310  0.412576374  0.103214851
     0.109373745  0.413374497  0.603031945
     0.107250550  0.911593524  0.102115340
     0.108147869  0.911296591  0.603394893
     0.608669043  0.412459564  0.103684723
     0.608738131  0.411887766  0.603670021
     0.609014923  0.912152326  0.103006793
     0.608206818  0.913124546  0.602348860
     0.382856192  0.400641337  0.084699655
     0.382991442  0.401741521  0.586357586
     0.382745202  0.900046900  0.085514041
     0.381727536  0.901263675  0.583588077
     0.882969448  0.400023218  0.085373800
     0.884177993  0.400609190  0.585974847
     0.882312124  0.900023575  0.084555162
     0.882727303  0.899709354  0.586131407
     0.118481132  0.100599487  0.415503263
     0.116385863  0.099820202  0.913222080
     0.116601508  0.599417426  0.414842978
     0.117112572  0.599798277  0.914606962
     0.622402155  0.099433726  0.415479857
     0.617148068  0.099570595  0.915122636
     0.616769355  0.599921558  0.415364468
     0.617020306  0.600001171  0.914626015
     0.327203334  0.198714079  0.075951014
     0.327443432  0.202490284  0.583539914
     0.327664251  0.698343634  0.078138134
     0.327301423  0.699967933  0.578307159
     0.827870263  0.198097718  0.078374525
     0.831925839  0.198963189  0.579240594
     0.827627143  0.698286352  0.078102570
     0.827527263  0.697835058  0.578306826
     0.172885134  0.302092633  0.422147427
     0.172131675  0.302001889  0.921425141
     0.170256063  0.800716003  0.421246840
     0.171966084  0.801378837  0.922000016
     0.672562450  0.301537810  0.422801599
     0.672191341  0.301571903  0.922455789
     0.672465664  0.801659870  0.421937039
     0.671650538  0.801707618  0.921236831
     0.321060138  0.083369106  0.196274048
     0.321640468  0.083867127  0.699946414
     0.322537281  0.583688155  0.199390516
     0.322914297  0.585367282  0.699408172
     0.822420999  0.083276721  0.199429264
     0.822680470  0.083529866  0.699501520
     0.822420853  0.583406585  0.199369373
     0.822471176  0.583025698  0.699603537
     0.177660842  0.416692813  0.300887878
     0.177602157  0.416909420  0.800385654
     0.174260595  0.913650174  0.299289052
     0.177343816  0.916155736  0.800818784
     0.677163006  0.416523177  0.301419779
     0.677720040  0.416523554  0.801361647
     0.680950249  0.915375468  0.299855400
     0.677164830  0.916402636  0.800002522
     0.010919481  0.074680817  0.424739174
     0.009044299  0.074811901  0.923488240
     0.009030271  0.574646063  0.424680833
     0.009614524  0.575206865  0.924616458
     0.516118319  0.070778771  0.427025112
     0.509680079  0.074090348  0.925120800
     0.509349253  0.575712904  0.425620957
     0.509435015  0.575317694  0.924477762
     0.490579800  0.425341873  0.075152815
     0.490558092  0.424391156  0.576442557
     0.490536508  0.924416683  0.076047192
     0.489468262  0.924797578  0.573873176
     0.990606135  0.424938615  0.075594560
     0.991220865  0.426181989  0.575101566
     0.989508673  0.924797341  0.073980653
     0.990260865  0.924411213  0.576263182
     0.352951832  0.171280413  0.164480463
     0.350681921  0.176887425  0.673612242
     0.354074975  0.672520016  0.168074198
     0.353810604  0.675236350  0.669106236
     0.854113846  0.172536013  0.168568012
     0.856984313  0.172502968  0.668857114
     0.853601782  0.672388629  0.168083327
     0.854075560  0.671534823  0.667922391
     0.146738836  0.327505345  0.331899059
     0.145899508  0.328013940  0.831596134
     0.140555876  0.825290062  0.330600703
     0.145086746  0.827834968  0.832547701
     0.646263544  0.327669106  0.332935104
     0.645820745  0.327794683  0.832752306
     0.647693623  0.827137984  0.331572287
     0.645465826  0.827158803  0.830922463
     0.385128555  0.160037769  0.006719472
     0.389084500  0.163827958  0.518084076
     0.385129795  0.659594050  0.008128490
     0.384760428  0.660400616  0.508557091
     0.884934274  0.158293504  0.008263892
     0.888254167  0.158643113  0.508648365
     0.884937326  0.658661559  0.008267044
     0.884592118  0.658952050  0.507991531
     0.115400200  0.341600102  0.491845536
     0.115364500  0.341346748  0.991970931
     0.113627092  0.839496636  0.492024818
     0.114092904  0.839381281  0.991688676
     0.614656550  0.340076018  0.492391733
     0.615369926  0.340926840  0.992862533
     0.614670804  0.841551561  0.491207713
     0.614299506  0.841268170  0.991086321
     0.374140271  0.003416545  0.154169043
     0.374137297  0.005667246  0.651548633
     0.374116424  0.503587061  0.153618867
     0.375308716  0.506344518  0.653078283
     0.873912028  0.003142328  0.153638229
     0.873992205  0.002650951  0.655091011
     0.874079210  0.503200438  0.153883204
     0.874708893  0.503035646  0.655098708
     0.125398246  0.496243862  0.346322548
     0.125535059  0.496646709  0.845745745
     0.128054228  0.997901366  0.347202888
     0.125682882  0.996904064  0.844827144
     0.625237748  0.496519653  0.346779194
     0.626023933  0.496911473  0.846182366
     0.632504384  0.998213494  0.345416146
     0.626006086  0.996735119  0.846125472
     0.371330860  0.141117948  0.312655472
     0.373025946  0.135075293  0.815640179
     0.373205997  0.636957876  0.315538697
     0.373327809  0.637565914  0.815531690
     0.872950916  0.135968448  0.315563319
     0.871961004  0.136943406  0.815736837
     0.873085059  0.636687454  0.315527363
     0.872603896  0.636709884  0.815783135
     0.127332577  0.363463354  0.184691874
     0.127417842  0.363959876  0.684256012
     0.123301510  0.862113461  0.183410721
     0.127114224  0.861980706  0.684609521
     0.626369371  0.363303788  0.185233701
     0.627541194  0.362934007  0.685182234
     0.629534361  0.862198581  0.183722212
     0.626454423  0.863966187  0.683901344
     0.363696484  0.320796903  0.126910199
     0.362316034  0.324379999  0.631301553
     0.363566583  0.820460655  0.128078532
     0.362310034  0.821971608  0.626588609
     0.864240003  0.320211743  0.127794505
     0.868175191  0.321043129  0.628939870
     0.863981492  0.820349087  0.127143922
     0.863889033  0.819952453  0.628596789
     0.136880290  0.180028223  0.372693115
     0.135092818  0.179753064  0.870897118
     0.135369854  0.678781688  0.371978164
     0.136364649  0.679329318  0.871941434
     0.636801202  0.179474658  0.372924915
     0.635618598  0.179448609  0.872771008
     0.635784252  0.679528689  0.372768900
     0.635641762  0.679638823  0.872004344
     0.298029125  0.468887653  0.343956209
     0.297986790  0.468730059  0.843443900
     0.295122734  0.960405555  0.340353319
     0.297867532  0.967030431  0.844073878
     0.797548167  0.468086707  0.343667182
     0.798179109  0.467877565  0.844008142
     0.801532704  0.965701560  0.342641999
     0.797626324  0.967570548  0.842646595
     0.200861301  0.030707913  0.154209383
     0.201420444  0.030666524  0.656858447
     0.202111865  0.532183409  0.156872308
     0.202582007  0.532944658  0.656522342
     0.701953355  0.031920595  0.156657154
     0.702058416  0.032596991  0.655749323
     0.702014771  0.531920658  0.157072745
     0.702075299  0.531299396  0.656619568
     0.295204051  0.349655736  0.478413846
     0.294616340  0.349564649  0.977083013
     0.292837089  0.849987745  0.476218244
     0.294414716  0.849483123  0.978060960
     0.794944148  0.349274328  0.478931893
     0.794675266  0.349013320  0.977886393
     0.794687802  0.849024925  0.478587989
     0.793920817  0.849481087  0.977239673
     0.204863444  0.151279490  0.020585133
     0.205847106  0.152400759  0.523551867
     0.205302495  0.650502995  0.022129511
     0.204890993  0.650799836  0.522343472
     0.705481362  0.150497003  0.022586766
     0.710091007  0.151743533  0.523049861
     0.705231233  0.650865211  0.022158245
     0.705117904  0.650491402  0.522755719
     0.392524354  0.088297425  0.398181331

  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
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197
               198         198
               199         199
               200         200
               201         201
               202         202
               203         203
               204         204
               205         205
               206         206
               207         207
               208         208

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



 KPOINTS: Num irrep kpoints: 1                    

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)
     0.068256673  0.016349602  0.028368171     1.000000000  0.000000000 -0.000000000
    -0.000000000  0.066504584  0.035297931     0.000000000  1.000000000  0.000000000
     0.000000000 -0.000000000  0.072686430     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.075703607  0.075291458  0.072686430

  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
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    768
   number of dos      NEDOS =    301   number of ions     NIONS =    208
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 680400
   max r-space proj   IRMAX =   4888   max aug-charges    IRDMAX=  18786
   dimension x,y,z NGX =    84 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  180 NGZF=  180
   support grid    NGXF=   168 NGYF=  180 NGZF=  180
   ions per type =              16  15  48 128   1
   NGX,Y,Z   is equivalent  to a cutoff of   9.53,  9.68,  9.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.06, 19.35, 18.62 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  K16 Al15 Fe1 Si48 O128                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.  27.24 28.75 29.89*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   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     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.491E-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 =  39.10 26.98 28.09 16.00 55.85
  Ionic Valenz
   ZVAL   =   7.00  3.00  4.00  6.00  8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =    1126.0000    total number of electrons
   NUPDOWN=       6.0000    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 =  0.33E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.57        98.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.176895  2.224009 18.845176  1.385081
  Thomas-Fermi vector in A             =   2.313251

 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       =     11    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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=fast      Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.3850 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.6150 LDA exchange part
   AGGAX   =    0.6150 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

 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


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


 quasi-Newton-method for 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          205
 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  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



 k-points in units of 2pi/SCALE and weight: Num irrep kpoints: 1                    
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: Num irrep kpoints: 1                    
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.42996100  0.35200037  0.36119381
   0.43051980  0.35214772  0.86297116
   0.43066886  0.85116023  0.36138595
   0.43086716  0.85170550  0.86268419
   0.93056365  0.35166148  0.36195542
   0.93068466  0.35169191  0.86171713
   0.93080538  0.85090562  0.36247828
   0.92985223  0.85121731  0.86078558
   0.06953986  0.14852997  0.13749398
   0.07035126  0.14807146  0.63904947
   0.06842246  0.64720920  0.13748631
   0.06967894  0.64866593  0.63843984
   0.56980245  0.14877560  0.13896134
   0.57068264  0.14890942  0.63818471
   0.56987589  0.64821533  0.13789578
   0.56913469  0.64823844  0.63851733
   0.39140753  0.08625723  0.89678072
   0.39121469  0.58847211  0.39756025
   0.39133090  0.58814215  0.89683779
   0.89281403  0.08660816  0.39674514
   0.89072861  0.08725017  0.89664075
   0.89096603  0.58746190  0.39693025
   0.89127063  0.58747453  0.89711655
   0.10896631  0.41257637  0.10321485
   0.10937374  0.41337450  0.60303195
   0.10725055  0.91159352  0.10211534
   0.10814787  0.91129659  0.60339489
   0.60866904  0.41245956  0.10368472
   0.60873813  0.41188777  0.60367002
   0.60901492  0.91215233  0.10300679
   0.60820682  0.91312455  0.60234886
   0.38285619  0.40064134  0.08469965
   0.38299144  0.40174152  0.58635759
   0.38274520  0.90004690  0.08551404
   0.38172754  0.90126368  0.58358808
   0.88296945  0.40002322  0.08537380
   0.88417799  0.40060919  0.58597485
   0.88231212  0.90002357  0.08455516
   0.88272730  0.89970935  0.58613141
   0.11848113  0.10059949  0.41550326
   0.11638586  0.09982020  0.91322208
   0.11660151  0.59941743  0.41484298
   0.11711257  0.59979828  0.91460696
   0.62240215  0.09943373  0.41547986
   0.61714807  0.09957060  0.91512264
   0.61676936  0.59992156  0.41536447
   0.61702031  0.60000117  0.91462601
   0.32720333  0.19871408  0.07595101
   0.32744343  0.20249028  0.58353991
   0.32766425  0.69834363  0.07813813
   0.32730142  0.69996793  0.57830716
   0.82787026  0.19809772  0.07837453
   0.83192584  0.19896319  0.57924059
   0.82762714  0.69828635  0.07810257
   0.82752726  0.69783506  0.57830683
   0.17288513  0.30209263  0.42214743
   0.17213167  0.30200189  0.92142514
   0.17025606  0.80071600  0.42124684
   0.17196608  0.80137884  0.92200002
   0.67256245  0.30153781  0.42280160
   0.67219134  0.30157190  0.92245579
   0.67246566  0.80165987  0.42193704
   0.67165054  0.80170762  0.92123683
   0.32106014  0.08336911  0.19627405
   0.32164047  0.08386713  0.69994641
   0.32253728  0.58368815  0.19939052
   0.32291430  0.58536728  0.69940817
   0.82242100  0.08327672  0.19942926
   0.82268047  0.08352987  0.69950152
   0.82242085  0.58340658  0.19936937
   0.82247118  0.58302570  0.69960354
   0.17766084  0.41669281  0.30088788
   0.17760216  0.41690942  0.80038565
   0.17426059  0.91365017  0.29928905
   0.17734382  0.91615574  0.80081878
   0.67716301  0.41652318  0.30141978
   0.67772004  0.41652355  0.80136165
   0.68095025  0.91537547  0.29985540
   0.67716483  0.91640264  0.80000252
   0.01091948  0.07468082  0.42473917
   0.00904430  0.07481190  0.92348824
   0.00903027  0.57464606  0.42468083
   0.00961452  0.57520687  0.92461646
   0.51611832  0.07077877  0.42702511
   0.50968008  0.07409035  0.92512080
   0.50934925  0.57571290  0.42562096
   0.50943502  0.57531769  0.92447776
   0.49057980  0.42534187  0.07515281
   0.49055809  0.42439116  0.57644256
   0.49053651  0.92441668  0.07604719
   0.48946826  0.92479758  0.57387318
   0.99060614  0.42493861  0.07559456
   0.99122086  0.42618199  0.57510157
   0.98950867  0.92479734  0.07398065
   0.99026086  0.92441121  0.57626318
   0.35295183  0.17128041  0.16448046
   0.35068192  0.17688742  0.67361224
   0.35407497  0.67252002  0.16807420
   0.35381060  0.67523635  0.66910624
   0.85411385  0.17253601  0.16856801
   0.85698431  0.17250297  0.66885711
   0.85360178  0.67238863  0.16808333
   0.85407556  0.67153482  0.66792239
   0.14673884  0.32750535  0.33189906
   0.14589951  0.32801394  0.83159613
   0.14055588  0.82529006  0.33060070
   0.14508675  0.82783497  0.83254770
   0.64626354  0.32766911  0.33293510
   0.64582074  0.32779468  0.83275231
   0.64769362  0.82713798  0.33157229
   0.64546583  0.82715880  0.83092246
   0.38512855  0.16003777  0.00671947
   0.38908450  0.16382796  0.51808408
   0.38512979  0.65959405  0.00812849
   0.38476043  0.66040062  0.50855709
   0.88493427  0.15829350  0.00826389
   0.88825417  0.15864311  0.50864837
   0.88493733  0.65866156  0.00826704
   0.88459212  0.65895205  0.50799153
   0.11540020  0.34160010  0.49184554
   0.11536450  0.34134675  0.99197093
   0.11362709  0.83949664  0.49202482
   0.11409290  0.83938128  0.99168868
   0.61465655  0.34007602  0.49239173
   0.61536993  0.34092684  0.99286253
   0.61467080  0.84155156  0.49120771
   0.61429951  0.84126817  0.99108632
   0.37414027  0.00341655  0.15416904
   0.37413730  0.00566725  0.65154863
   0.37411642  0.50358706  0.15361887
   0.37530872  0.50634452  0.65307828
   0.87391203  0.00314233  0.15363823
   0.87399221  0.00265095  0.65509101
   0.87407921  0.50320044  0.15388320
   0.87470889  0.50303565  0.65509871
   0.12539825  0.49624386  0.34632255
   0.12553506  0.49664671  0.84574574
   0.12805423  0.99790137  0.34720289
   0.12568288  0.99690406  0.84482714
   0.62523775  0.49651965  0.34677919
   0.62602393  0.49691147  0.84618237
   0.63250438  0.99821349  0.34541615
   0.62600609  0.99673512  0.84612547
   0.37133086  0.14111795  0.31265547
   0.37302595  0.13507529  0.81564018
   0.37320600  0.63695788  0.31553870
   0.37332781  0.63756591  0.81553169
   0.87295092  0.13596845  0.31556332
   0.87196100  0.13694341  0.81573684
   0.87308506  0.63668745  0.31552736
   0.87260390  0.63670988  0.81578313
   0.12733258  0.36346335  0.18469187
   0.12741784  0.36395988  0.68425601
   0.12330151  0.86211346  0.18341072
   0.12711422  0.86198071  0.68460952
   0.62636937  0.36330379  0.18523370
   0.62754119  0.36293401  0.68518223
   0.62953436  0.86219858  0.18372221
   0.62645442  0.86396619  0.68390134
   0.36369648  0.32079690  0.12691020
   0.36231603  0.32438000  0.63130155
   0.36356658  0.82046065  0.12807853
   0.36231003  0.82197161  0.62658861
   0.86424000  0.32021174  0.12779450
   0.86817519  0.32104313  0.62893987
   0.86398149  0.82034909  0.12714392
   0.86388903  0.81995245  0.62859679
   0.13688029  0.18002822  0.37269311
   0.13509282  0.17975306  0.87089712
   0.13536985  0.67878169  0.37197816
   0.13636465  0.67932932  0.87194143
   0.63680120  0.17947466  0.37292491
   0.63561860  0.17944861  0.87277101
   0.63578425  0.67952869  0.37276890
   0.63564176  0.67963882  0.87200434
   0.29802913  0.46888765  0.34395621
   0.29798679  0.46873006  0.84344390
   0.29512273  0.96040556  0.34035332
   0.29786753  0.96703043  0.84407388
   0.79754817  0.46808671  0.34366718
   0.79817911  0.46787756  0.84400814
   0.80153270  0.96570156  0.34264200
   0.79762632  0.96757055  0.84264660
   0.20086130  0.03070791  0.15420938
   0.20142044  0.03066652  0.65685845
   0.20211186  0.53218341  0.15687231
   0.20258201  0.53294466  0.65652234
   0.70195336  0.03192060  0.15665715
   0.70205842  0.03259699  0.65574932
   0.70201477  0.53192066  0.15707274
   0.70207530  0.53129940  0.65661957
   0.29520405  0.34965574  0.47841385
   0.29461634  0.34956465  0.97708301
   0.29283709  0.84998775  0.47621824
   0.29441472  0.84948312  0.97806096
   0.79494415  0.34927433  0.47893189
   0.79467527  0.34901332  0.97788639
   0.79468780  0.84902492  0.47858799
   0.79392082  0.84948109  0.97723967
   0.20486344  0.15127949  0.02058513
   0.20584711  0.15240076  0.52355187
   0.20530249  0.65050299  0.02212951
   0.20489099  0.65079984  0.52234347
   0.70548136  0.15049700  0.02258677
   0.71009101  0.15174353  0.52304986
   0.70523123  0.65086521  0.02215824
   0.70511790  0.65049140  0.52275572
   0.39252435  0.08829743  0.39818133

 position of ions in cartesian coordinates  (Angst):
   3.59787003  2.65542143  4.96920562
   1.61407976 -1.00636218 11.87252103
   1.80964188 10.15966435  4.97184896
  -0.17896174  6.50736259 11.86857288
  10.93018826  2.64476445  4.97968353
   8.94840473 -1.00405905 11.85526838
   9.13351489 10.14785967  4.98687691
   7.14075349  6.51388556 11.84245237
  -0.06184857  1.22939262  1.89160453
  -2.03887552 -2.43988110  8.79186766
  -1.87429392  8.72786762  1.89149898
  -3.84930930  5.09178798  8.78348060
   7.26058114  1.22237141  1.91179204
   5.29168435 -2.42096643  8.77997053
   5.46704190  8.74000622  1.89713242
   3.46924038  5.08479427  8.78454656
   1.86454359 -5.25131869 12.33766359
   2.03417740  5.94559311  5.46952512
   0.05554325  2.29488601 12.33844877
  11.19371047 -1.59476106  5.45831104
   9.17686728 -5.23536618 12.33573801
   9.36196442  5.93500330  5.46085770
   7.38124964  2.28281178 12.34228389
  -0.29920406  5.45004920  1.42000166
  -2.27977606  1.81236480  8.29634841
  -2.11729944 12.96157793  1.40487489
  -4.09255445  9.29674873  8.30134174
   7.02028778  5.44486175  1.42646603
   5.03902529  1.78535023  8.30512688
   5.22829008 12.96347096  1.41713926
   3.23116793  9.33187306  8.28695072
   3.82991171  5.40578605  1.16527466
   1.83695820  1.75920175  8.06694715
   2.02633232 12.90917983  1.17647877
   0.03029171  9.29051841  8.02884500
  11.15641279  5.39156903  1.17454937
   9.18523028  1.74497017  8.06168152
   9.34916813 12.91583088  1.16328677
   7.36573426  9.24857527  8.06383544
  -0.27555717 -1.52135231  5.71638015
  -2.27878624 -5.16743379 12.56385937
  -2.09707894  5.98397373  5.70729612
  -4.07441904  2.34040282 12.58291220
   7.11147081 -1.53871043  5.71605813
   5.05102769 -5.18506495 12.59000670
   5.22678575  5.98774621  5.71447064
   3.24871390  2.34331452 12.58317432
   3.77657274  2.43337818  1.04491326
   1.75197830 -1.21627617  8.02818238
   1.97511729  9.93011627  1.07500305
  -0.02111192  6.30228490  7.95619158
  11.10423626  2.40641365  1.07825526
   9.17270592 -1.23791771  7.96903351
   9.30021216  9.92951464  1.07451378
   7.31517118  6.27021623  7.95618699
  -0.23059888  1.45989501  5.80778873
  -2.22283653 -2.18721631 12.67671483
  -2.06144602  8.96405009  5.79539870
  -4.02616221  5.31749610 12.68462381
   7.08936672  1.44677557  5.81678865
   5.10078695 -2.20120767 12.69089421
   5.29007819  8.97320274  5.80489427
   3.29635065  5.32801266 12.67412412
   3.62447589 -0.17961699  2.70028463
   1.63221704 -3.84996524  9.62967115
   1.83173699  7.32070258  2.74316013
  -0.15324979  3.69480094  9.62226616
  10.95751475 -0.20404567  2.74369322
   8.97572515 -3.85178785  9.62355041
   9.15642038  7.31662312  2.74286925
   7.17320768  3.65816501  9.62495393
  -0.09213718  4.06852951  4.13953306
  -2.07617635  0.42443280 11.01148671
  -1.92551082 11.55273214  4.11753685
  -3.87982782  7.92821600 11.01744560
   7.22436028  4.06209481  4.14685080
   5.24835805  0.41150396 11.02491415
   5.48932583 11.57453913  4.12532850
   3.44519130  7.93788891 11.00621569
  -1.79470139 -1.97852089  5.84344528
  -3.80207381 -5.61843647 12.70509839
  -3.62288489  5.53966128  5.84264264
  -5.60048207  1.89754289 12.72062010
   5.61173737 -2.05388625  5.87489459
   3.52865136 -5.64120716 12.72755870
   3.69950582  5.54883807  5.85557661
   1.72233037  1.90022213 12.71871196
   5.35705010  5.84690852  1.03393185
   3.37064511  2.17217425  7.93053889
   3.55533636 13.34474481  1.04623645
   1.56254978  9.71532592  7.89519005
  12.68242622  5.83761926  1.04000926
  10.70451820  2.20889419  7.91208991
  10.87239967 13.36555855  1.01780557
   8.89135910  9.69206439  7.92807109
   3.90125739  1.37442453  2.26287718
   1.82717243 -2.25896696  9.26737282
   2.09812242  8.88510102  2.31231881
   0.09597735  5.26738835  9.20538042
  11.22282770  1.36345698  2.31911257
   9.27946088 -2.29017194  9.20195307
   9.41691793  8.88305875  2.31244440
   7.44318048  5.22037462  9.18909340
  -0.34701060  2.50101209  4.56617639
  -2.34432928 -1.14014943 11.44087194
  -2.22532501  9.99546124  4.54831396
  -4.16023086  6.36848980 11.45396335
   6.96661550  2.49590923  4.58043002
   4.97600897 -1.15188872 11.45677825
   5.19402649 10.01615308  4.56168075
   3.17949953  6.37019017 11.43160377
   5.03927745  2.35735124  0.09244466
   3.05408701 -1.31966318  7.12765888
   3.23443950  9.85866928  0.11182953
   1.24002954  6.21664660  6.99658923
  12.36187508  2.31984608  0.11369236
  10.42333589 -1.32872544  6.99784496
  10.55971947  9.84363609  0.11373573
   8.57031668  6.19899489  6.98880841
  -1.49169845  1.54501281  6.76667623
  -3.47619909 -2.11073341 13.64726451
  -3.31167312  9.03035353  6.76914275
  -5.28749161  5.38005252 13.64338131
   5.82601930  1.51810748  6.77419066
   3.84714527 -2.12355789 13.65953092
   4.02475056  9.06721907  6.75790125
   2.03642085  5.41282325 13.63509428
   4.85720354 -1.07437574  2.12101548
   2.87506094 -4.67241962  8.96382773
   3.05756136  6.45048437  2.11344632
   1.08285053  2.84487340  8.98487223
  12.18224505 -1.07462300  2.11371270
  10.19503126 -4.74364091  9.01256279
  10.38265063  6.44274070  2.11708300
   8.40325285  2.78036613  9.01266868
  -1.32465602  4.93293757  4.76461081
  -3.30620583  1.29218583 11.63553842
  -3.09607027 12.46971119  4.77672229
  -5.10218351  8.82104199 11.62290056
   5.99547801  4.93375007  4.77089321
   4.02356106  1.29297875 11.64154534
   4.30038517 12.48745138  4.75214077
   2.22329838  8.80902118 11.64076261
   3.69108299 -0.16109524  4.30142839
   1.74144284 -3.92477143 11.22135429
   1.92123319  7.27357690  4.34109500
  -0.06353685  3.63174987 11.21986173
  11.04711527 -0.25975923  4.34143375
   9.04401984 -3.89738725 11.22268408
   9.24577141  7.26959344  4.34093908
   7.25323373  3.61704206 11.22332104
  -0.17660076  4.11660980  2.54094024
  -2.15980255  0.47623746  9.41380689
  -2.02657386 11.62394582  2.52331449
  -3.95938749  7.96217496  9.41867037
   7.13300309  4.11025402  2.54839455
   5.16731462  0.45404860  9.42654960
   5.38848928 11.62295122  2.52759989
   3.35189656  7.99720090  9.40892747
   3.66926391  3.89697746  1.74599578
   1.63431337  0.26776805  8.68527394
   1.86307281 11.40166899  1.76206938
  -0.13925769  7.78424700  8.62043454
  11.00111580  3.88172144  1.75816181
   9.06683600  0.23483812  8.65278255
   9.19855363 11.40681595  1.74921127
   7.20846903  7.73922205  8.64806253
  -0.12217492 -0.01441606  5.12740984
  -2.12463592 -3.65646006 11.98156413
  -1.93783871  7.49033969  5.11757375
  -3.90948349  3.84782137 11.99593155
   7.20303128 -0.02443238  5.13059888
   5.20201763 -3.67472122 12.00734459
   5.38769478  7.49579804  5.12845247
   3.40385243  3.85201588 11.99679704
   1.31240787  4.53887347  4.73205535
  -0.67000397  0.88922370 11.60387027
  -0.48618536 11.95591911  4.68248779
  -2.46899201  8.37734576 11.61253734
   8.63468450  4.52894048  4.72807900
   6.65893577  0.87228499 11.61163296
   6.90485746 12.01884076  4.71397482
   4.85648445  8.39588933 11.59290117
   2.22010967 -0.66430209  2.12157048
   0.23354449 -4.33528902  9.03687869
   0.42168607  6.85671823  2.15820627
  -1.55717140  3.21969926  9.03225465
   9.54731754 -0.66394125  2.15524623
   7.56563107 -4.29816258  9.02161967
   7.74570552  6.85130377  2.16096382
   5.76623600  3.19425025  9.03359225
   1.16682595  1.76422057  6.58188672
  -0.82056696 -1.87845225 13.44244060
  -0.66119554  9.30352397  6.55168023
  -2.62797068  5.63145960 13.45589494
   8.48762700  1.75470271  6.58901387
   6.50438470 -1.89260866 13.45349328
   6.68527235  9.27174250  6.58428253
   4.69335132  5.63742606 13.44459589
   2.37480372  2.12440925  0.28320462
   0.38900965 -1.53141495  7.20288325
   0.57704130  9.61973506  0.30445175
  -1.41529821  5.97161518  7.18625849
   9.70402189  2.09802733  0.31074254
   7.78083583 -1.53763170  7.19597680
   7.89986970  9.62497173  0.30484706
   5.91279201  5.96396714  7.19193006
   3.85239123 -1.57984749  5.47806974



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   81615

 maximum and minimum number of plane-waves per node :     81615    81615

 maximum number of plane-waves:     81615
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   28   IZMAX=   29
   IXMIN=  -27   IYMIN=  -28   IZMIN=  -29


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 56; NGY = 60; NGZ = 64


 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.807 (default was   1.338)
       energy cutoff for augmentation   2080.0
 for species   2 augmentation radius   1.405 (default was   1.041)
       energy cutoff for augmentation   2080.0
 for species   3 augmentation radius   1.335 (default was   0.989)
       energy cutoff for augmentation   2080.0
 for species   4 augmentation radius   0.974 (default was   0.722)
       energy cutoff for augmentation   2080.0
 for species   5 augmentation radius   1.364 (default was   1.010)
       energy cutoff for augmentation   2080.0
 Maximum index for augmentation-charges in exchange         1766
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   227151. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      59808. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 57   NGZ = 59
  (NGX  =168   NGY  =180   NGZ  =180)
  gives a total of 184965 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1125.0000000 magnetization       6.0000000
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator         4700
 Maximum index for augmentation-charges          800 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0122: real time      0.0123


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




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


    POTLOK:  cpu time      0.1244: real time      0.1251
    SETDIJ:  cpu time      1.0798: real time      1.0864
    TRIAL :  cpu time      6.4060: real time      6.4503
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      7.6298: real time      7.6816

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1615597E+05  (-0.6022501E+05)
 number of electron    1125.0000000 magnetization       6.0000000
 augmentation part     1125.0000000 magnetization       6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -23886.36542282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2939.31598505
  PAW double counting   =     55551.14373172   -77558.93800075
  entropy T*S    EENTRO =        -0.04871899
  eigenvalues    EBANDS =     -1404.60831578
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -16155.97219588 eV

  energy without entropy =   -16155.92347689  energy(sigma->0) =   -16155.94783639
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      8.2706: real time      8.3217
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      8.2718: real time      8.3232

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.9505947E+04  (-0.9158000E+04)
 number of electron    1125.0000000 magnetization       6.0000000
 augmentation part     1125.0000000 magnetization       6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -23886.36542282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2939.31598505
  PAW double counting   =     55551.14373172   -77558.93800075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10910.60362810
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -25661.91878922 eV

  energy without entropy =   -25661.91878922  energy(sigma->0) =   -25661.91878922
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time     42.0152: real time     42.2382
    CORREC:  cpu time      0.1670: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time     42.1827: real time     42.4066

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.8207562E+03  (-0.8163344E+03)
 number of electron    1125.0000000 magnetization       6.0000000
 augmentation part     1125.0000000 magnetization       6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -23886.36542282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2939.31598505
  PAW double counting   =     55551.14373172   -77558.93800075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11731.35985962
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26482.67502074 eV

  energy without entropy =   -26482.67502074  energy(sigma->0) =   -26482.67502074
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      9.2886: real time      9.3844
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      9.3312: real time      9.4298

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1383056E+02  (-0.1379557E+02)
 number of electron    1125.0000000 magnetization       6.0000000
 augmentation part     1125.0000000 magnetization       6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -23886.36542282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2939.31598505
  PAW double counting   =     55551.14373172   -77558.93800075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11745.19041714
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26496.50557826 eV

  energy without entropy =   -26496.50557826  energy(sigma->0) =   -26496.50557826
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2221: real time      0.2238
    SETDIJ:  cpu time      2.7550: real time      2.7735
    TRIAL :  cpu time    101.6752: real time    104.2375
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2702: real time      0.2733
    --------------------------------------------
      LOOP:  cpu time    104.9235: real time    107.5093

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.2410358E+05  (-0.2992683E+02)
 number of electron    1125.9999976 magnetization       5.9999986
 augmentation part      163.2754369 magnetization       3.3364097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -23886.36542282
  -exchange      EXHF   =      5196.41084891
  -V(xc)+E(xc)   XCENC  =      1838.17411120
  PAW double counting   =     56513.10724940   -55621.80476505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -14635.97942267
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2392.92885534 eV

  energy without entropy =    -2392.92885534  energy(sigma->0) =    -2392.92885534
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2258: real time      0.2273
    SETDIJ:  cpu time      2.7106: real time      2.7253
    TRIAL :  cpu time    100.4336: real time    101.4195
    CORREC:  cpu time    127.5325: real time    131.6578
    CHARGE:  cpu time      3.2971: real time      3.5632
    --------------------------------------------
      LOOP:  cpu time    234.2113: real time    239.6162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7801677E+03  (-0.4080630E+03)
 number of electron    1125.9999975 magnetization       5.9999983
 augmentation part      146.5515313 magnetization       3.8655479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -32394.45126066
  -exchange      EXHF   =      5241.63226167
  -V(xc)+E(xc)   XCENC  =      2182.40226772
  PAW double counting   =    342593.38506629  -341753.28595660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5685.97204711
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1612.76112300 eV

  energy without entropy =    -1612.76112300  energy(sigma->0) =    -1612.76112300
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2264: real time      0.2282
    SETDIJ:  cpu time      2.6983: real time      2.7140
    TRIAL :  cpu time     88.9219: real time     90.1466
    CORREC:  cpu time    129.5177: real time    132.8560
    CHARGE:  cpu time      2.8749: real time      3.3002
    --------------------------------------------
      LOOP:  cpu time    224.3060: real time    229.3150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4103711E+03  (-0.3993366E+02)
 number of electron    1125.9999975 magnetization       5.9999984
 augmentation part      141.7624298 magnetization       3.6630284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27606.12781922
  -exchange      EXHF   =      4861.33738075
  -V(xc)+E(xc)   XCENC  =      1996.52681437
  PAW double counting   =    326305.44859661  -325444.66526711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10339.18051975
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2023.13226866 eV

  energy without entropy =    -2023.13226866  energy(sigma->0) =    -2023.13226866
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2530: real time      0.2545
    SETDIJ:  cpu time      2.7014: real time      2.7167
    TRIAL :  cpu time     86.6676: real time     87.4265
    CORREC:  cpu time    132.4786: real time    136.3112
    CHARGE:  cpu time      3.4239: real time      3.4431
    --------------------------------------------
      LOOP:  cpu time    225.6045: real time    230.2450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3998356E+02  (-0.1679860E+02)
 number of electron    1125.9999975 magnetization       5.9999984
 augmentation part      141.2200019 magnetization       3.6078047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27364.24050295
  -exchange      EXHF   =      4840.09893044
  -V(xc)+E(xc)   XCENC  =      1982.30088843
  PAW double counting   =    321643.81698735  -320760.61878749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10608.00189352
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2063.11583206 eV

  energy without entropy =    -2063.11583206  energy(sigma->0) =    -2063.11583206
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2282: real time      0.2297
    SETDIJ:  cpu time      2.7003: real time      2.7158
    TRIAL :  cpu time     99.0857: real time     99.7454
    CORREC:  cpu time    136.5253: real time    137.4209
    CHARGE:  cpu time      3.9465: real time      3.9691
    --------------------------------------------
      LOOP:  cpu time    242.5384: real time    244.1359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1670609E+02  (-0.7829391E+01)
 number of electron    1125.9999975 magnetization       5.9999984
 augmentation part      141.5813329 magnetization       3.5787444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27288.89884617
  -exchange      EXHF   =      4828.68775511
  -V(xc)+E(xc)   XCENC  =      1977.08136138
  PAW double counting   =    319562.44656552  -318679.89473224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10682.77257158
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2079.82192229 eV

  energy without entropy =    -2079.82192229  energy(sigma->0) =    -2079.82192229
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3873: real time      0.3895
    SETDIJ:  cpu time      2.7057: real time      2.7201
    TRIAL :  cpu time     86.6514: real time     87.3408
    CORREC:  cpu time     92.9339: real time     95.4405
    CHARGE:  cpu time      0.2513: real time      0.2527
    --------------------------------------------
      LOOP:  cpu time    183.0031: real time    186.2198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7793684E+01  (-0.2577939E+01)
 number of electron    1125.9999975 magnetization       5.9999984
 augmentation part      141.6903829 magnetization       3.5432683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27182.32476142
  -exchange      EXHF   =      4815.68111218
  -V(xc)+E(xc)   XCENC  =      1973.11720799
  PAW double counting   =    318286.96749067  -317407.58820087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10776.99700098
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2087.61560674 eV

  energy without entropy =    -2087.61560674  energy(sigma->0) =    -2087.61560674
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2244: real time      0.2258
    SETDIJ:  cpu time      2.9725: real time      2.9890
    TRIAL :  cpu time    100.4183: real time    101.0947
    CORREC:  cpu time     91.4366: real time     91.9902
    CHARGE:  cpu time      0.2522: real time      0.2536
    --------------------------------------------
      LOOP:  cpu time    195.3049: real time    196.5677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2575854E+01  (-0.6094795E+00)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9218580 magnetization       3.5506104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27102.34137856
  -exchange      EXHF   =      4806.72512160
  -V(xc)+E(xc)   XCENC  =      1970.52209370
  PAW double counting   =    317802.91648914  -316923.60467697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10847.93765493
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.19146033 eV

  energy without entropy =    -2090.19146033  energy(sigma->0) =    -2090.19146033
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2276: real time      0.2289
    SETDIJ:  cpu time      2.9657: real time      2.9819
    TRIAL :  cpu time    108.2372: real time    111.4413
    CORREC:  cpu time     99.1868: real time    101.9155
    CHARGE:  cpu time      0.2517: real time      0.2532
    --------------------------------------------
      LOOP:  cpu time    210.8796: real time    216.8345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6093873E+00  (-0.1450317E+00)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      142.0062570 magnetization       3.5519161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27099.56531942
  -exchange      EXHF   =      4805.20352921
  -V(xc)+E(xc)   XCENC  =      1970.54507142
  PAW double counting   =    318297.17543417  -317419.61273126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10848.07537747
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.80084766 eV

  energy without entropy =    -2090.80084766  energy(sigma->0) =    -2090.80084766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2243: real time      0.2258
    SETDIJ:  cpu time      2.7079: real time      2.7228
    TRIAL :  cpu time     87.5718: real time     89.1511
    CORREC:  cpu time     87.5638: real time     88.2972
    CHARGE:  cpu time      0.2491: real time      0.2505
    --------------------------------------------
      LOOP:  cpu time    178.3179: real time    180.6558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1451100E+00  (-0.4712006E-01)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      142.0143966 magnetization       3.5520271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27105.56123727
  -exchange      EXHF   =      4805.50664275
  -V(xc)+E(xc)   XCENC  =      1970.87124581
  PAW double counting   =    318887.68217207  -318010.58199017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10842.39133655
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.94595768 eV

  energy without entropy =    -2090.94595768  energy(sigma->0) =    -2090.94595768
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2251: real time      0.2264
    SETDIJ:  cpu time      2.7059: real time      2.7209
    TRIAL :  cpu time     98.8490: real time     99.9784
    CORREC:  cpu time     93.1276: real time     93.7287
    CHARGE:  cpu time      0.2537: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    195.1727: real time    196.9232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4713726E-01  (-0.1585822E-01)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      142.0043498 magnetization       3.5540145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27102.64351750
  -exchange      EXHF   =      4805.49197784
  -V(xc)+E(xc)   XCENC  =      1970.87202085
  PAW double counting   =    319466.04812358  -318588.94206327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10845.34818213
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.99309494 eV

  energy without entropy =    -2090.99309494  energy(sigma->0) =    -2090.99309494
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2289: real time      0.2307
    SETDIJ:  cpu time      2.7067: real time      2.7220
    TRIAL :  cpu time    101.9116: real time    104.4909
    CORREC:  cpu time     98.1114: real time     98.7300
    CHARGE:  cpu time      0.2518: real time      0.2533
    --------------------------------------------
      LOOP:  cpu time    203.2133: real time    206.4320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585043E-01  (-0.4820649E-02)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9980471 magnetization       3.5542491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27102.78114015
  -exchange      EXHF   =      4805.67733697
  -V(xc)+E(xc)   XCENC  =      1970.92744542
  PAW double counting   =    319836.76888535  -318959.61587490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10845.51414376
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.00894537 eV

  energy without entropy =    -2091.00894537  energy(sigma->0) =    -2091.00894537
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2271: real time      0.2287
    SETDIJ:  cpu time      2.7073: real time      2.7215
    TRIAL :  cpu time    103.3318: real time    104.0542
    CORREC:  cpu time    129.0077: real time    132.2459
    CHARGE:  cpu time      0.2512: real time      0.2525
    --------------------------------------------
      LOOP:  cpu time    235.5259: real time    239.5162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4811008E-02  (-0.1404236E-02)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9949627 magnetization       3.5543519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27105.93622801
  -exchange      EXHF   =      4806.00582713
  -V(xc)+E(xc)   XCENC  =      1971.05255057
  PAW double counting   =    319902.32347550  -319025.06840591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10842.91952135
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01375638 eV

  energy without entropy =    -2091.01375638  energy(sigma->0) =    -2091.01375638
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2276: real time      0.2290
    SETDIJ:  cpu time      2.7044: real time      2.7194
    TRIAL :  cpu time    138.7978: real time    146.1247
    CORREC:  cpu time    155.0416: real time    164.5404
    CHARGE:  cpu time      3.7469: real time      3.7662
    --------------------------------------------
      LOOP:  cpu time    300.5201: real time    317.3840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1402236E-02  (-0.4961858E-03)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9928298 magnetization       3.5546265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27106.80377358
  -exchange      EXHF   =      4806.10987606
  -V(xc)+E(xc)   XCENC  =      1971.08452392
  PAW double counting   =    319786.49903336  -318909.20369145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10842.22967261
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01515862 eV

  energy without entropy =    -2091.01515862  energy(sigma->0) =    -2091.01515862
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4262: real time      0.4290
    SETDIJ:  cpu time      2.7016: real time      2.7187
    TRIAL :  cpu time     90.3164: real time     90.9828
    CORREC:  cpu time     92.3632: real time     93.1829
    CHARGE:  cpu time      0.2542: real time      0.2556
    --------------------------------------------
      LOOP:  cpu time    186.1586: real time    187.6690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4958275E-03  (-0.1774487E-03)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9923234 magnetization       3.5546886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27106.87669185
  -exchange      EXHF   =      4806.12663556
  -V(xc)+E(xc)   XCENC  =      1971.08391344
  PAW double counting   =    319602.28722183  -318724.98353465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10842.18174447
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01565445 eV

  energy without entropy =    -2091.01565445  energy(sigma->0) =    -2091.01565445
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2302: real time      0.2316
    SETDIJ:  cpu time      2.7095: real time      2.7230
    TRIAL :  cpu time     88.4561: real time     90.9515
    CORREC:  cpu time     96.2233: real time     98.8101
    CHARGE:  cpu time      0.2545: real time      0.2559
    --------------------------------------------
      LOOP:  cpu time    187.8745: real time    192.9863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1773962E-03  (-0.6128450E-04)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9926964 magnetization       3.5546660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27107.19657291
  -exchange      EXHF   =      4806.15110399
  -V(xc)+E(xc)   XCENC  =      1971.09222414
  PAW double counting   =    319424.98225888  -318547.67246732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.90092431
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01583184 eV

  energy without entropy =    -2091.01583184  energy(sigma->0) =    -2091.01583184
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2276: real time      0.2290
    SETDIJ:  cpu time      2.7017: real time      2.7161
    TRIAL :  cpu time     91.3898: real time     91.9718
    CORREC:  cpu time     90.8181: real time     91.4659
    CHARGE:  cpu time      0.2549: real time      0.2563
    --------------------------------------------
      LOOP:  cpu time    185.3938: real time    186.6431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6130778E-04  (-0.2006501E-04)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9926226 magnetization       3.5546330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27107.41905682
  -exchange      EXHF   =      4806.16624108
  -V(xc)+E(xc)   XCENC  =      1971.09813186
  PAW double counting   =    319305.62147193  -318428.31264090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.69858599
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01589315 eV

  energy without entropy =    -2091.01589315  energy(sigma->0) =    -2091.01589315
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2283: real time      0.2298
    SETDIJ:  cpu time      2.7030: real time      2.7168
    TRIAL :  cpu time     91.9850: real time     94.0253
    CORREC:  cpu time    128.8530: real time    134.4649
    CHARGE:  cpu time      3.2965: real time      3.3142
    --------------------------------------------
      LOOP:  cpu time    227.0666: real time    234.7646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2008552E-04  (-0.6866251E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9924668 magnetization       3.5545865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27107.42313498
  -exchange      EXHF   =      4806.16592965
  -V(xc)+E(xc)   XCENC  =      1971.09710593
  PAW double counting   =    319247.30518684  -318369.99751634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.69203002
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01591324 eV

  energy without entropy =    -2091.01591324  energy(sigma->0) =    -2091.01591324
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.3148: real time      0.3168
    SETDIJ:  cpu time      2.6992: real time      2.7145
    TRIAL :  cpu time     90.1992: real time     92.3383
    CORREC:  cpu time    132.5021: real time    141.3634
    CHARGE:  cpu time      3.6579: real time      3.7170
    --------------------------------------------
      LOOP:  cpu time    229.4268: real time    240.5059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6857612E-05  (-0.2781717E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9925608 magnetization       3.5545768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27107.40846690
  -exchange      EXHF   =      4806.16517956
  -V(xc)+E(xc)   XCENC  =      1971.09614398
  PAW double counting   =    319223.59412019  -318346.28516624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.70627636
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01592009 eV

  energy without entropy =    -2091.01592009  energy(sigma->0) =    -2091.01592009
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2252: real time      0.2267
    SETDIJ:  cpu time      2.7005: real time      2.7160
    TRIAL :  cpu time     92.8582: real time     93.4775
    CORREC:  cpu time     90.1524: real time     91.8047
    CHARGE:  cpu time      0.2552: real time      0.2565
    --------------------------------------------
      LOOP:  cpu time    186.2336: real time    188.5265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2800119E-05  (-0.1193875E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9926497 magnetization       3.5545890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27107.42734337
  -exchange      EXHF   =      4806.16694418
  -V(xc)+E(xc)   XCENC  =      1971.09674355
  PAW double counting   =    319214.21978170  -318336.91056088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.69003375
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01592289 eV

  energy without entropy =    -2091.01592289  energy(sigma->0) =    -2091.01592289
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2228: real time      0.2243
    SETDIJ:  cpu time      2.7002: real time      2.7145
    TRIAL :  cpu time     88.9135: real time     89.5109
    CORREC:  cpu time     87.3702: real time     87.8865
    CHARGE:  cpu time      0.2512: real time      0.2525
    --------------------------------------------
      LOOP:  cpu time    179.4588: real time    180.6014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204983E-05  (-0.4862697E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9926492 magnetization       3.5546012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27107.43239812
  -exchange      EXHF   =      4806.16734043
  -V(xc)+E(xc)   XCENC  =      1971.09693283
  PAW double counting   =    319210.66602574  -318333.35706468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.68530599
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01592410 eV

  energy without entropy =    -2091.01592410  energy(sigma->0) =    -2091.01592410
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2242: real time      0.2258
    SETDIJ:  cpu time      2.7086: real time      2.7223
    TRIAL :  cpu time     92.5866: real time     94.3005
    CORREC:  cpu time    143.6647: real time    146.5468
    EDDIAG:  cpu time    123.4669: real time    124.5173
    CHARGE:  cpu time      3.4751: real time      3.4971
    --------------------------------------------
      LOOP:  cpu time    366.1272: real time    371.8232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4898502E-06  (-0.2588742E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9926719 magnetization       3.5546175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27107.42046327
  -exchange      EXHF   =      4806.16549431
  -V(xc)+E(xc)   XCENC  =      1971.09654368
  PAW double counting   =    319209.14376215  -318331.83477176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.69586736
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01592459 eV

  energy without entropy =    -2091.01592459  energy(sigma->0) =    -2091.01592459
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7600


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2246       2  -5.2059       3  -5.1631       4  -5.2178       5  -5.2419
       6  -5.2394       7  -5.2000       8  -5.2387       9  -5.2455      10  -5.2307
      11  -5.2354      12  -5.2219      13  -5.2533      14  -5.1696      15  -5.2330
      16  -5.2434      17 -70.7569      18 -70.8211      19 -70.8208      20 -70.7958
      21 -70.8159      22 -70.8115      23 -70.8061      24 -70.8273      25 -70.8112
      26 -70.8119      27 -70.7979      28 -70.8196      29 -70.7999      30 -70.8322
      31 -70.8397      32 -82.0610      33 -82.0599      34 -82.0751      35 -82.0777
      36 -82.0684      37 -82.0625      38 -82.0490      39 -82.0500      40 -82.0495
      41 -82.0635      42 -82.0530      43 -82.0502      44 -81.9712      45 -82.0583
      46 -82.0647      47 -82.0604      48 -82.0026      49 -81.9968      50 -82.0482
      51 -82.0551      52 -82.0571      53 -82.0185      54 -82.0444      55 -82.0457
      56 -82.0411      57 -82.0621      58 -82.0541      59 -82.0452      60 -82.0520
      61 -82.0431      62 -82.0528      63 -82.0506      64 -81.6911      65 -81.6852
      66 -81.7129      67 -81.7168      68 -81.7084      69 -81.7172      70 -81.7170
      71 -81.7066      72 -81.7114      73 -81.6965      74 -81.7077      75 -81.7173
      76 -81.7190      77 -81.7045      78 -81.6995      79 -81.7113      80 -63.4545
      81 -63.4910      82 -63.4835      83 -63.4821      84 -63.4743      85 -63.4931
      86 -63.4895      87 -63.4837      88 -63.4964      89 -63.4749      90 -63.4955
      91 -63.4782      92 -63.4930      93 -63.4832      94 -63.4792      95 -63.4752
      96 -64.2870      97 -64.2955      98 -64.3071      99 -64.3076     100 -64.3075
     101 -64.3105     102 -64.3067     103 -64.3098     104 -64.3040     105 -64.3051
     106 -64.3306     107 -64.3111     108 -64.3071     109 -64.3006     110 -64.3168
     111 -64.3102     112 -63.3785     113 -63.4324     114 -63.3941     115 -63.3941
     116 -63.4027     117 -63.3923     118 -63.3828     119 -63.3941     120 -63.3888
     121 -63.4051     122 -63.3932     123 -63.3849     124 -63.3862     125 -63.3854
     126 -63.3889     127 -63.3966     128 -64.2255     129 -64.2025     130 -64.2061
     131 -64.2051     132 -64.1914     133 -64.1947     134 -64.2063     135 -64.1981
     136 -64.1999     137 -64.1867     138 -64.2277     139 -64.2112     140 -64.2039
     141 -64.1972     142 -64.1773     143 -64.1957     144 -63.2844     145 -63.1398
     146 -63.1721     147 -63.1809     148 -63.1711     149 -63.1662     150 -63.1722
     151 -63.1670     152 -63.1779     153 -63.1587     154 -63.2009     155 -63.1728
     156 -63.1755     157 -63.1552     158 -63.1803     159 -63.1695     160 -64.1964
     161 -64.2134     162 -64.1983     163 -64.1934     164 -64.2054     165 -64.2030
     166 -64.1856     167 -64.1965     168 -64.1938     169 -64.2064     170 -64.1953
     171 -64.1940     172 -64.1923     173 -64.1933     174 -64.1990     175 -64.2002
     176 -63.1617     177 -63.1531     178 -63.2822     179 -63.1725     180 -63.1631
     181 -63.1566     182 -63.1583     183 -63.1605     184 -63.1935     185 -63.1583
     186 -63.1650     187 -63.1646     188 -63.1586     189 -63.1676     190 -63.1617
     191 -63.1553     192 -64.2729     193 -64.2927     194 -64.2724     195 -64.2883
     196 -64.2847     197 -64.2715     198 -64.2763     199 -64.2755     200 -64.2777
     201 -64.2950     202 -64.2759     203 -64.2709     204 -64.2794     205 -64.2495
     206 -64.2731     207 -64.2782     208 -41.9835



 E-fermi :  -1.5411     XC(G=0):  -6.3791     alpha+bet : -9.1601

 Fermi energy:         5.9773705029

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7491      1.00000
      2     -23.7228      1.00000
      3     -23.7164      1.00000
      4     -23.7130      1.00000
      5     -23.5948      1.00000
      6     -23.5903      1.00000
      7     -23.5775      1.00000
      8     -23.5751      1.00000
      9     -23.3424      1.00000
     10     -23.3157      1.00000
     11     -23.3057      1.00000
     12     -23.2927      1.00000
     13     -23.2882      1.00000
     14     -23.2718      1.00000
     15     -23.2580      1.00000
     16     -23.2411      1.00000
     17     -23.0554      1.00000
     18     -23.0338      1.00000
     19     -23.0192      1.00000
     20     -23.0034      1.00000
     21     -22.9948      1.00000
     22     -22.9908      1.00000
     23     -22.9788      1.00000
     24     -22.9779      1.00000
     25     -22.9725      1.00000
     26     -22.9694      1.00000
     27     -22.9538      1.00000
     28     -22.9497      1.00000
     29     -22.6132      1.00000
     30     -22.5829      1.00000
     31     -22.5667      1.00000
     32     -22.5499      1.00000
     33     -22.4451      1.00000
     34     -22.3810      1.00000
     35     -22.3643      1.00000
     36     -22.3549      1.00000
     37     -22.3517      1.00000
     38     -22.3352      1.00000
     39     -22.3212      1.00000
     40     -22.3138      1.00000
     41     -22.3082      1.00000
     42     -22.2998      1.00000
     43     -22.2896      1.00000
     44     -22.2765      1.00000
     45     -21.8607      1.00000
     46     -21.8555      1.00000
     47     -21.8512      1.00000
     48     -21.8495      1.00000
     49     -21.8471      1.00000
     50     -21.8437      1.00000
     51     -21.8433      1.00000
     52     -21.8413      1.00000
     53     -21.8408      1.00000
     54     -21.8395      1.00000
     55     -21.8386      1.00000
     56     -21.8383      1.00000
     57     -21.8363      1.00000
     58     -21.8313      1.00000
     59     -21.8311      1.00000
     60     -21.8294      1.00000
     61     -21.8252      1.00000
     62     -21.8232      1.00000
     63     -21.8176      1.00000
     64     -21.8134      1.00000
     65     -21.7397      1.00000
     66     -21.5527      1.00000
     67     -21.5246      1.00000
     68     -21.5032      1.00000
     69     -21.4979      1.00000
     70     -21.4845      1.00000
     71     -21.4281      1.00000
     72     -21.4186      1.00000
     73     -21.4112      1.00000
     74     -21.3907      1.00000
     75     -21.3862      1.00000
     76     -21.3773      1.00000
     77     -21.3712      1.00000
     78     -21.3673      1.00000
     79     -21.3607      1.00000
     80     -21.2936      1.00000
     81     -21.2737      1.00000
     82     -21.2220      1.00000
     83     -21.1732      1.00000
     84     -21.1502      1.00000
     85     -21.1350      1.00000
     86     -21.1314      1.00000
     87     -21.1276      1.00000
     88     -21.1016      1.00000
     89     -21.0982      1.00000
     90     -21.0774      1.00000
     91     -21.0683      1.00000
     92     -21.0588      1.00000
     93     -21.0429      1.00000
     94     -21.0284      1.00000
     95     -21.0225      1.00000
     96     -21.0156      1.00000
     97     -21.0053      1.00000
     98     -21.0044      1.00000
     99     -20.9997      1.00000
    100     -20.9888      1.00000
    101     -20.9827      1.00000
    102     -20.9781      1.00000
    103     -20.9733      1.00000
    104     -20.9677      1.00000
    105     -20.9637      1.00000
    106     -20.9616      1.00000
    107     -20.9607      1.00000
    108     -20.9550      1.00000
    109     -20.9374      1.00000
    110     -20.9266      1.00000
    111     -20.9186      1.00000
    112     -20.9169      1.00000
    113     -20.8208      1.00000
    114     -20.7817      1.00000
    115     -20.7763      1.00000
    116     -20.7690      1.00000
    117     -20.7653      1.00000
    118     -20.7606      1.00000
    119     -20.7579      1.00000
    120     -20.7519      1.00000
    121     -20.6956      1.00000
    122     -20.5997      1.00000
    123     -20.5973      1.00000
    124     -20.5956      1.00000
    125     -20.5935      1.00000
    126     -20.5906      1.00000
    127     -20.5905      1.00000
    128     -20.5859      1.00000
    129     -13.5354      1.00000
    130     -13.5275      1.00000
    131     -13.5260      1.00000
    132     -13.5219      1.00000
    133     -13.5199      1.00000
    134     -13.5182      1.00000
    135     -13.5179      1.00000
    136     -13.5148      1.00000
    137     -13.5123      1.00000
    138     -13.5085      1.00000
    139     -13.5059      1.00000
    140     -13.5049      1.00000
    141     -13.5031      1.00000
    142     -13.4987      1.00000
    143     -13.4979      1.00000
    144     -13.4970      1.00000
    145     -13.4955      1.00000
    146     -13.4923      1.00000
    147     -13.4890      1.00000
    148     -13.4881      1.00000
    149     -13.4868      1.00000
    150     -13.4861      1.00000
    151     -13.4818      1.00000
    152     -13.4794      1.00000
    153     -13.4768      1.00000
    154     -13.4750      1.00000
    155     -13.4621      1.00000
    156     -13.4588      1.00000
    157     -13.4578      1.00000
    158     -13.4544      1.00000
    159     -13.4532      1.00000
    160     -13.4513      1.00000
    161     -13.4498      1.00000
    162     -13.4491      1.00000
    163     -13.4446      1.00000
    164     -13.4426      1.00000
    165     -13.4412      1.00000
    166     -13.4396      1.00000
    167     -13.4378      1.00000
    168     -13.4323      1.00000
    169     -13.4298      1.00000
    170     -13.4288      1.00000
    171     -13.4262      1.00000
    172     -13.4201      1.00000
    173     -13.4159      1.00000
    174     -13.4058      1.00000
    175     -13.3831      1.00000
    176     -13.3731      1.00000
    177     -11.5609      1.00000
    178     -11.4513      1.00000
    179     -11.3872      1.00000
    180     -11.3518      1.00000
    181     -10.9613      1.00000
    182     -10.9555      1.00000
    183     -10.8502      1.00000
    184     -10.8301      1.00000
    185     -10.7955      1.00000
    186     -10.7341      1.00000
    187     -10.7303      1.00000
    188     -10.6931      1.00000
    189     -10.6826      1.00000
    190     -10.6162      1.00000
    191     -10.5734      1.00000
    192     -10.5210      1.00000
    193     -10.1862      1.00000
    194     -10.1566      1.00000
    195     -10.1076      1.00000
    196     -10.0899      1.00000
    197     -10.0484      1.00000
    198     -10.0066      1.00000
    199      -9.9579      1.00000
    200      -9.9250      1.00000
    201      -9.8968      1.00000
    202      -9.8362      1.00000
    203      -9.8002      1.00000
    204      -9.7839      1.00000
    205      -9.2520      1.00000
    206      -9.1741      1.00000
    207      -9.1420      1.00000
    208      -9.0570      1.00000
    209      -8.9985      1.00000
    210      -8.9230      1.00000
    211      -8.9027      1.00000
    212      -8.8885      1.00000
    213      -8.8659      1.00000
    214      -8.8492      1.00000
    215      -8.8113      1.00000
    216      -8.7773      1.00000
    217      -8.6853      1.00000
    218      -8.6441      1.00000
    219      -8.5887      1.00000
    220      -8.5536      1.00000
    221      -8.4350      1.00000
    222      -8.4099      1.00000
    223      -8.3743      1.00000
    224      -8.3610      1.00000
    225      -8.3377      1.00000
    226      -8.1816      1.00000
    227      -8.1705      1.00000
    228      -8.0803      1.00000
    229      -8.0181      1.00000
    230      -7.9875      1.00000
    231      -7.9856      1.00000
    232      -7.9749      1.00000
    233      -7.9649      1.00000
    234      -7.9495      1.00000
    235      -7.9402      1.00000
    236      -7.9368      1.00000
    237      -7.9112      1.00000
    238      -7.8722      1.00000
    239      -7.8512      1.00000
    240      -7.8396      1.00000
    241      -7.8183      1.00000
    242      -7.8091      1.00000
    243      -7.7844      1.00000
    244      -7.7503      1.00000
    245      -7.7213      1.00000
    246      -7.7088      1.00000
    247      -7.6937      1.00000
    248      -7.6411      1.00000
    249      -7.5896      1.00000
    250      -7.5616      1.00000
    251      -7.5510      1.00000
    252      -7.5351      1.00000
    253      -7.5012      1.00000
    254      -7.4816      1.00000
    255      -7.4515      1.00000
    256      -7.4143      1.00000
    257      -7.4056      1.00000
    258      -7.3822      1.00000
    259      -7.3645      1.00000
    260      -7.3318      1.00000
    261      -7.0929      1.00000
    262      -6.8373      1.00000
    263      -6.8318      1.00000
    264      -6.8196      1.00000
    265      -6.8064      1.00000
    266      -6.8000      1.00000
    267      -6.7788      1.00000
    268      -6.7733      1.00000
    269      -6.7674      1.00000
    270      -6.7562      1.00000
    271      -6.7496      1.00000
    272      -6.6961      1.00000
    273      -6.6711      1.00000
    274      -6.6402      1.00000
    275      -6.6194      1.00000
    276      -6.6068      1.00000
    277      -6.6030      1.00000
    278      -6.5809      1.00000
    279      -6.5547      1.00000
    280      -6.5160      1.00000
    281      -6.4628      1.00000
    282      -6.4523      1.00000
    283      -6.4416      1.00000
    284      -6.4343      1.00000
    285      -6.4257      1.00000
    286      -6.3998      1.00000
    287      -6.3949      1.00000
    288      -6.3780      1.00000
    289      -6.3252      1.00000
    290      -6.3197      1.00000
    291      -6.3076      1.00000
    292      -6.2792      1.00000
    293      -6.2720      1.00000
    294      -6.2620      1.00000
    295      -6.2419      1.00000
    296      -6.2087      1.00000
    297      -6.1849      1.00000
    298      -6.1803      1.00000
    299      -6.1607      1.00000
    300      -6.1522      1.00000
    301      -6.1305      1.00000
    302      -6.1156      1.00000
    303      -6.1084      1.00000
    304      -6.0765      1.00000
    305      -6.0529      1.00000
    306      -6.0171      1.00000
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    768      12.8404      0.00000
 Fermi energy:        -1.5410571937

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7409      1.00000
      2     -23.7144      1.00000
      3     -23.7073      1.00000
      4     -23.7054      1.00000
      5     -23.5886      1.00000
      6     -23.5805      1.00000
      7     -23.5701      1.00000
      8     -23.5666      1.00000
      9     -23.3327      1.00000
     10     -23.3069      1.00000
     11     -23.2948      1.00000
     12     -23.2849      1.00000
     13     -23.2784      1.00000
     14     -23.2622      1.00000
     15     -23.2494      1.00000
     16     -23.2326      1.00000
     17     -23.0438      1.00000
     18     -23.0250      1.00000
     19     -23.0065      1.00000
     20     -22.9964      1.00000
     21     -22.9881      1.00000
     22     -22.9818      1.00000
     23     -22.9719      1.00000
     24     -22.9694      1.00000
     25     -22.9643      1.00000
     26     -22.9585      1.00000
     27     -22.9457      1.00000
     28     -22.9404      1.00000
     29     -22.6015      1.00000
     30     -22.5729      1.00000
     31     -22.5534      1.00000
     32     -22.5421      1.00000
     33     -22.4345      1.00000
     34     -22.3717      1.00000
     35     -22.3520      1.00000
     36     -22.3473      1.00000
     37     -22.3411      1.00000
     38     -22.3251      1.00000
     39     -22.3114      1.00000
     40     -22.3039      1.00000
     41     -22.2996      1.00000
     42     -22.2901      1.00000
     43     -22.2802      1.00000
     44     -22.2676      1.00000
     45     -21.8515      1.00000
     46     -21.8477      1.00000
     47     -21.8427      1.00000
     48     -21.8412      1.00000
     49     -21.8398      1.00000
     50     -21.8367      1.00000
     51     -21.8365      1.00000
     52     -21.8346      1.00000
     53     -21.8344      1.00000
     54     -21.8325      1.00000
     55     -21.8320      1.00000
     56     -21.8318      1.00000
     57     -21.8297      1.00000
     58     -21.8247      1.00000
     59     -21.8241      1.00000
     60     -21.8228      1.00000
     61     -21.8182      1.00000
     62     -21.8162      1.00000
     63     -21.8105      1.00000
     64     -21.8069      1.00000
     65     -21.7264      1.00000
     66     -21.5414      1.00000
     67     -21.5162      1.00000
     68     -21.4939      1.00000
     69     -21.4885      1.00000
     70     -21.4706      1.00000
     71     -21.4201      1.00000
     72     -21.4112      1.00000
     73     -21.4025      1.00000
     74     -21.3837      1.00000
     75     -21.3781      1.00000
     76     -21.3708      1.00000
     77     -21.3652      1.00000
     78     -21.3606      1.00000
     79     -21.3545      1.00000
     80     -21.2561      1.00000
     81     -21.2142      1.00000
     82     -21.1508      1.00000
     83     -21.1307      1.00000
     84     -21.1267      1.00000
     85     -21.1022      1.00000
     86     -21.0873      1.00000
     87     -21.0779      1.00000
     88     -21.0737      1.00000
     89     -21.0691      1.00000
     90     -21.0558      1.00000
     91     -21.0267      1.00000
     92     -21.0234      1.00000
     93     -21.0207      1.00000
     94     -21.0053      1.00000
     95     -21.0033      1.00000
     96     -20.9960      1.00000
     97     -20.9906      1.00000
     98     -20.9785      1.00000
     99     -20.9779      1.00000
    100     -20.9674      1.00000
    101     -20.9616      1.00000
    102     -20.9586      1.00000
    103     -20.9554      1.00000
    104     -20.9545      1.00000
    105     -20.9492      1.00000
    106     -20.9435      1.00000
    107     -20.9293      1.00000
    108     -20.9159      1.00000
    109     -20.9119      1.00000
    110     -20.8958      1.00000
    111     -20.8744      1.00000
    112     -20.7762      1.00000
    113     -20.7682      1.00000
    114     -20.7634      1.00000
    115     -20.7597      1.00000
    116     -20.7547      1.00000
    117     -20.7520      1.00000
    118     -20.7464      1.00000
    119     -20.7225      1.00000
    120     -20.5940      1.00000
    121     -20.5914      1.00000
    122     -20.5898      1.00000
    123     -20.5877      1.00000
    124     -20.5849      1.00000
    125     -20.5847      1.00000
    126     -20.5800      1.00000
    127     -20.5518      1.00000
    128     -20.4363      1.00000
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    724      11.6935      0.00000
    725      11.7185      0.00000
    726      11.7297      0.00000
    727      11.7460      0.00000
    728      11.7804      0.00000
    729      11.8233      0.00000
    730      11.8637      0.00000
    731      11.8730      0.00000
    732      11.8957      0.00000
    733      11.9076      0.00000
    734      11.9263      0.00000
    735      11.9439      0.00000
    736      11.9477      0.00000
    737      11.9836      0.00000
    738      11.9982      0.00000
    739      12.0184      0.00000
    740      12.0326      0.00000
    741      12.0399      0.00000
    742      12.0793      0.00000
    743      12.0858      0.00000
    744      12.1080      0.00000
    745      12.1228      0.00000
    746      12.1509      0.00000
    747      12.1867      0.00000
    748      12.2083      0.00000
    749      12.2410      0.00000
    750      12.2462      0.00000
    751      12.2747      0.00000
    752      12.2834      0.00000
    753      12.3196      0.00000
    754      12.3418      0.00000
    755      12.3522      0.00000
    756      12.3703      0.00000
    757      12.3944      0.00000
    758      12.4318      0.00000
    759      12.4486      0.00000
    760      12.4871      0.00000
    761      12.5337      0.00000
    762      12.5636      0.00000
    763      12.6161      0.00000
    764      12.6616      0.00000
    765      12.6954      0.00000
    766      12.7324      0.00000
    767      12.7495      0.00000
    768      12.8286      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
-14.256  -0.000  -0.014 -13.289  -0.000  -0.013   0.001  -0.002
 -0.000 -14.280  -0.003  -0.000 -13.311  -0.003  -0.001   0.002
 -0.014  -0.003 -14.287  -0.013  -0.003 -13.317   0.001  -0.001
-13.289  -0.000  -0.013 -12.387  -0.000  -0.012   0.001  -0.002
 -0.000 -13.311  -0.003  -0.000 -12.406  -0.003  -0.001   0.002
 -0.013  -0.003 -13.317  -0.012  -0.003 -12.412   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.255  -0.000  -0.014 -13.288  -0.000  -0.013   0.001  -0.002
 -0.000 -14.279  -0.003  -0.000 -13.310  -0.003  -0.001   0.002
 -0.014  -0.003 -14.286  -0.013  -0.003 -13.317   0.001  -0.001
-13.288  -0.000  -0.013 -12.386  -0.000  -0.012   0.001  -0.002
 -0.000 -13.310  -0.003  -0.000 -12.406  -0.003  -0.001   0.002
 -0.013  -0.003 -13.317  -0.012  -0.003 -12.411   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.831   0.079  -0.144  -0.837  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.079   2.592  -0.018  -0.082  -0.619   0.014  -0.053   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.144  -0.018   2.483   0.132   0.014  -0.515   0.034  -0.001  -0.010  -0.004  -0.011  -0.025   0.008
 -0.837  -0.082   0.132   0.852   0.085  -0.118  -0.047  -0.002  -0.008  -0.005  -0.011   0.004   0.015
 -0.082  -0.619   0.014   0.085   0.658  -0.009   0.058   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.515  -0.118  -0.009   0.561  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.053   0.034  -0.047   0.058  -0.038   0.282   0.014  -0.008   0.007  -0.002   0.001  -0.011
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.014   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.010  -0.008   0.004   0.011  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.005  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021   0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003  -0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.005   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001   0.000   0.003   0.002   0.000  -0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.005   0.000  -0.002  -0.006  -0.000   0.046   0.001   0.001   0.000  -0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   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  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -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   0.001   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.033   0.031   6.105
    2        0.041   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.031   6.105
    7        0.041   6.036   0.032   6.109
    8        0.040   6.033   0.031   6.105
    9        0.040   6.033   0.031   6.104
   10        0.040   6.034   0.031   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.036   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.104
   17        0.427   0.473   0.000   0.901
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.426   0.469   0.000   0.895
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.894
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.892
   25        0.425   0.468   0.000   0.893
   26        0.425   0.469   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.425   0.468   0.000   0.893
   29        0.425   0.469   0.000   0.893
   30        0.424   0.467   0.000   0.891
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.693
   33        0.665   1.026   0.000   1.691
   34        0.665   1.025   0.000   1.690
   35        0.664   1.022   0.000   1.686
   36        0.665   1.025   0.000   1.690
   37        0.665   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.027   0.000   1.692
   40        0.665   1.029   0.000   1.694
   41        0.665   1.026   0.000   1.691
   42        0.665   1.027   0.000   1.692
   43        0.665   1.027   0.000   1.692
   44        0.669   1.033   0.000   1.702
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.026   0.000   1.690
   48        0.669   1.034   0.000   1.703
   49        0.670   1.033   0.000   1.703
   50        0.667   1.027   0.000   1.693
   51        0.666   1.025   0.000   1.691
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.027   0.000   1.693
   55        0.667   1.028   0.000   1.694
   56        0.667   1.027   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.667   1.027   0.000   1.693
   59        0.667   1.028   0.000   1.695
   60        0.666   1.026   0.000   1.692
   61        0.666   1.027   0.000   1.693
   62        0.666   1.026   0.000   1.693
   63        0.667   1.027   0.000   1.693
   64        0.670   1.031   0.000   1.701
   65        0.669   1.029   0.000   1.698
   66        0.668   1.027   0.000   1.694
   67        0.668   1.026   0.000   1.694
   68        0.668   1.026   0.000   1.694
   69        0.668   1.025   0.000   1.693
   70        0.668   1.026   0.000   1.693
   71        0.668   1.027   0.000   1.695
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.696
   74        0.670   1.030   0.000   1.700
   75        0.668   1.027   0.000   1.695
   76        0.668   1.025   0.000   1.693
   77        0.668   1.026   0.000   1.694
   78        0.669   1.029   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.701   0.000   5.260
   81        1.558   3.697   0.000   5.255
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.698   0.000   5.255
   86        1.558   3.697   0.000   5.255
   87        1.558   3.697   0.000   5.255
   88        1.558   3.697   0.000   5.255
   89        1.558   3.698   0.000   5.256
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.254
   92        1.558   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.698   0.000   5.256
   96        1.560   3.736   0.000   5.296
   97        1.559   3.732   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.728   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.559   3.728   0.000   5.287
  107        1.559   3.730   0.000   5.289
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.287
  110        1.558   3.728   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.559   3.706   0.000   5.265
  113        1.563   3.652   0.000   5.215
  114        1.559   3.701   0.000   5.260
  115        1.559   3.701   0.000   5.259
  116        1.559   3.701   0.000   5.260
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.261
  121        1.558   3.701   0.000   5.260
  122        1.559   3.703   0.000   5.262
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.703   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.702   0.000   5.260
  128        1.557   3.745   0.000   5.302
  129        1.556   3.743   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.747   0.000   5.304
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.303
  135        1.557   3.747   0.000   5.303
  136        1.557   3.747   0.000   5.303
  137        1.557   3.748   0.000   5.305
  138        1.557   3.750   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.746   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.558   3.752   0.000   5.310
  143        1.557   3.748   0.000   5.305
  144        1.565   3.636   0.000   5.202
  145        1.561   3.692   0.000   5.253
  146        1.560   3.687   0.000   5.247
  147        1.560   3.686   0.000   5.247
  148        1.560   3.686   0.000   5.246
  149        1.561   3.687   0.000   5.247
  150        1.560   3.687   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.247
  153        1.560   3.686   0.000   5.247
  154        1.561   3.687   0.000   5.248
  155        1.561   3.687   0.000   5.247
  156        1.560   3.686   0.000   5.246
  157        1.561   3.687   0.000   5.248
  158        1.560   3.685   0.000   5.246
  159        1.560   3.686   0.000   5.246
  160        1.563   3.725   0.000   5.288
  161        1.563   3.722   0.000   5.284
  162        1.563   3.724   0.000   5.286
  163        1.562   3.723   0.000   5.285
  164        1.562   3.724   0.000   5.286
  165        1.562   3.724   0.000   5.286
  166        1.562   3.724   0.000   5.286
  167        1.563   3.724   0.000   5.286
  168        1.563   3.724   0.000   5.287
  169        1.562   3.723   0.000   5.285
  170        1.563   3.724   0.000   5.287
  171        1.563   3.724   0.000   5.286
  172        1.562   3.724   0.000   5.286
  173        1.562   3.724   0.000   5.286
  174        1.562   3.724   0.000   5.286
  175        1.562   3.724   0.000   5.286
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.694   0.000   5.254
  181        1.561   3.693   0.000   5.254
  182        1.561   3.693   0.000   5.254
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.256
  186        1.561   3.693   0.000   5.254
  187        1.561   3.694   0.000   5.254
  188        1.561   3.693   0.000   5.254
  189        1.560   3.691   0.000   5.252
  190        1.561   3.694   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.733   0.000   5.293
  193        1.561   3.732   0.000   5.292
  194        1.560   3.731   0.000   5.291
  195        1.561   3.732   0.000   5.292
  196        1.560   3.732   0.000   5.293
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.735   0.000   5.296
  202        1.561   3.733   0.000   5.293
  203        1.561   3.733   0.000   5.294
  204        1.561   3.733   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.733   0.000   5.293
  207        1.561   3.733   0.000   5.294
  208        0.444   0.677   5.760   6.881
--------------------------------------------------
tot        239.108 628.759   6.270 874.137



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.007   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.001   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    156.9067: real time    157.8524
    FORNL :  cpu time      2.0183: real time      2.0310
    STRESS:  cpu time      6.1502: real time      6.1873
    FORCOR:  cpu time      3.4808: real time      3.5012
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14539.57517-13326.16838-14546.16632   334.63977  -207.23257   905.07307
  Hartree  8685.04447  9765.17522  8657.19210   205.78930  -165.37589   714.33731
  E(xc)   -3264.90500 -3260.84320 -3263.84514    -1.10082    -0.07086     0.19913
  Local   -9984.76577-12261.22517 -9928.62130  -538.25724   379.05631 -1616.70034
  n-local  -525.11964  -577.72551  -543.81164    14.69570     0.31726    -1.61466
  augment   650.46658   657.86677   652.83644    -3.40176    -0.09863    -0.59982
  Kinetic 19633.94984 19651.78207 19637.78237    -8.61096     4.72341    -1.55031
  Fock    -3086.48395 -3083.86292 -3087.01505    -0.64503    -0.88466     0.43559
  -------------------------------------------------------------------------------------
  Total     -34.16825   -37.78074   -24.42815     3.10896    10.43438    -0.42003
  in kB     -18.06273   -19.97244   -12.91371     1.64352     5.51604    -0.22205
  external pressure =      -16.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.373E+01 -.246E+02 0.289E+02   -.406E+01 0.242E+02 -.285E+02   0.241E+00 0.297E+00 -.338E+00
   0.181E+01 -.721E+01 0.183E+02   -.215E+01 0.690E+01 -.179E+02   0.249E+00 0.229E+00 -.291E+00
   -.102E+02 0.188E+02 0.336E+02   0.986E+01 -.189E+02 -.331E+02   0.280E+00 0.124E+00 -.418E+00
   0.374E+01 -.789E+01 0.284E+02   -.403E+01 0.757E+01 -.279E+02   0.207E+00 0.237E+00 -.362E+00
   0.553E+01 -.658E+01 0.299E+02   -.581E+01 0.633E+01 -.293E+02   0.200E+00 0.187E+00 -.388E+00
   0.595E+01 -.460E+01 0.236E+02   -.625E+01 0.432E+01 -.231E+02   0.220E+00 0.206E+00 -.352E+00
   0.797E+01 -.286E+01 0.271E+02   -.834E+01 0.259E+01 -.267E+02   0.267E+00 0.194E+00 -.350E+00
   0.547E+01 -.579E+01 0.270E+02   -.580E+01 0.551E+01 -.266E+02   0.236E+00 0.210E+00 -.362E+00
   -.178E+00 0.250E+01 -.240E+02   0.460E+00 -.221E+01 0.235E+02   -.204E+00 -.214E+00 0.376E+00
   -.507E+00 0.734E+01 -.283E+02   0.789E+00 -.708E+01 0.278E+02   -.203E+00 -.194E+00 0.374E+00
   -.521E+01 0.110E+02 -.230E+02   0.547E+01 -.107E+02 0.225E+02   -.189E+00 -.192E+00 0.383E+00
   -.266E+01 0.638E+01 -.273E+02   0.299E+01 -.608E+01 0.267E+02   -.241E+00 -.217E+00 0.380E+00
   -.866E+01 0.147E+01 -.226E+02   0.899E+01 -.118E+01 0.222E+02   -.242E+00 -.215E+00 0.344E+00
   -.156E+02 0.119E+02 -.546E+02   0.159E+02 -.116E+02 0.540E+02   -.156E+00 -.236E+00 0.489E+00
   -.332E+01 0.851E+01 -.268E+02   0.366E+01 -.821E+01 0.263E+02   -.248E+00 -.227E+00 0.369E+00
   -.624E+01 0.221E+01 -.274E+02   0.652E+01 -.195E+01 0.269E+02   -.203E+00 -.192E+00 0.362E+00
   -.144E+02 -.360E+01 -.564E+01   0.134E+02 0.337E+01 0.488E+01   0.967E+00 0.255E+00 0.786E+00
   -.124E+02 -.700E+01 -.604E+01   0.116E+02 0.632E+01 0.520E+01   0.770E+00 0.740E+00 0.881E+00
   -.121E+02 -.751E+01 -.627E+01   0.114E+02 0.680E+01 0.549E+01   0.785E+00 0.779E+00 0.808E+00
   -.106E+02 -.818E+01 -.479E+01   0.101E+02 0.748E+01 0.411E+01   0.438E+00 0.770E+00 0.714E+00
   -.115E+02 -.682E+01 -.730E+01   0.108E+02 0.621E+01 0.643E+01   0.764E+00 0.669E+00 0.907E+00
   -.116E+02 -.602E+01 -.512E+01   0.108E+02 0.536E+01 0.436E+01   0.792E+00 0.719E+00 0.790E+00
   -.121E+02 -.680E+01 -.539E+01   0.113E+02 0.616E+01 0.464E+01   0.819E+00 0.694E+00 0.773E+00
   0.126E+02 0.772E+01 0.638E+01   -.119E+02 -.706E+01 -.554E+01   -.788E+00 -.728E+00 -.872E+00
   0.130E+02 0.531E+01 0.559E+01   -.122E+02 -.471E+01 -.483E+01   -.787E+00 -.657E+00 -.790E+00
   0.142E+02 0.631E+01 0.909E+01   -.136E+02 -.569E+01 -.852E+01   -.708E+00 -.675E+00 -.579E+00
   0.131E+02 0.861E+01 0.496E+01   -.124E+02 -.796E+01 -.418E+01   -.805E+00 -.713E+00 -.811E+00
   0.119E+02 0.729E+01 0.475E+01   -.111E+02 -.660E+01 -.403E+01   -.864E+00 -.756E+00 -.737E+00
   0.101E+02 0.161E+01 0.260E+01   -.931E+01 -.100E+01 -.180E+01   -.796E+00 -.673E+00 -.840E+00
   0.124E+02 0.697E+01 0.710E+01   -.116E+02 -.629E+01 -.636E+01   -.918E+00 -.746E+00 -.766E+00
   0.113E+02 0.911E+01 0.300E+01   -.105E+02 -.856E+01 -.228E+01   -.847E+00 -.600E+00 -.741E+00
   -.191E+02 -.136E+02 -.184E+02   0.212E+02 0.137E+02 0.180E+02   -.207E+01 -.118E+00 0.415E+00
   -.170E+02 -.182E+02 -.213E+02   0.192E+02 0.185E+02 0.207E+02   -.210E+01 -.311E+00 0.537E+00
   -.224E+02 -.118E+02 -.118E+02   0.246E+02 0.120E+02 0.113E+02   -.210E+01 -.136E+00 0.534E+00
   -.190E+02 -.589E+01 -.227E+02   0.212E+02 0.603E+01 0.222E+02   -.219E+01 -.134E+00 0.524E+00
   -.189E+02 -.108E+02 -.183E+02   0.210E+02 0.111E+02 0.177E+02   -.206E+01 -.255E+00 0.635E+00
   -.186E+02 -.140E+02 -.176E+02   0.208E+02 0.143E+02 0.171E+02   -.214E+01 -.313E+00 0.497E+00
   -.177E+02 -.123E+02 -.160E+02   0.198E+02 0.126E+02 0.154E+02   -.211E+01 -.323E+00 0.581E+00
   -.179E+02 -.104E+02 -.183E+02   0.201E+02 0.107E+02 0.178E+02   -.212E+01 -.287E+00 0.537E+00
   0.264E+02 0.108E+02 0.190E+02   -.289E+02 -.111E+02 -.184E+02   0.248E+01 0.286E+00 -.542E+00
   0.206E+02 0.122E+02 0.189E+02   -.227E+02 -.124E+02 -.181E+02   0.202E+01 0.261E+00 -.740E+00
   0.191E+02 0.143E+02 0.186E+02   -.212E+02 -.144E+02 -.180E+02   0.208E+01 0.186E+00 -.556E+00
   0.193E+02 0.123E+02 0.183E+02   -.214E+02 -.127E+02 -.178E+02   0.203E+01 0.306E+00 -.479E+00
   -.615E+00 0.841E+01 0.193E+02   -.194E+01 -.928E+01 -.184E+02   0.251E+01 0.861E+00 -.878E+00
   0.185E+02 0.116E+02 0.173E+02   -.206E+02 -.119E+02 -.167E+02   0.203E+01 0.325E+00 -.515E+00
   0.188E+02 0.114E+02 0.186E+02   -.209E+02 -.117E+02 -.180E+02   0.207E+01 0.247E+00 -.633E+00
   0.185E+02 0.114E+02 0.174E+02   -.206E+02 -.117E+02 -.168E+02   0.210E+01 0.276E+00 -.593E+00
   -.726E+01 0.515E+01 -.220E+02   0.972E+01 -.532E+01 0.197E+02   -.243E+01 0.159E+00 0.230E+01
   0.565E+01 0.503E+01 -.386E+02   -.266E+01 -.524E+01 0.361E+02   -.294E+01 0.193E+00 0.253E+01
   -.982E+01 0.119E+02 -.227E+02   0.121E+02 -.117E+02 0.202E+02   -.223E+01 -.191E+00 0.252E+01
   -.920E+01 0.891E+01 -.269E+02   0.115E+02 -.884E+01 0.243E+02   -.222E+01 -.761E-01 0.263E+01
   -.838E+01 0.823E+01 -.254E+02   0.106E+02 -.813E+01 0.228E+02   -.222E+01 -.118E+00 0.256E+01
   -.130E+02 0.722E+01 -.292E+02   0.149E+02 -.724E+01 0.263E+02   -.183E+01 0.461E-02 0.289E+01
   -.671E+01 0.103E+02 -.244E+02   0.905E+01 -.101E+02 0.218E+02   -.230E+01 -.192E+00 0.263E+01
   -.751E+01 0.102E+02 -.250E+02   0.980E+01 -.100E+02 0.224E+02   -.225E+01 -.223E+00 0.252E+01
   0.128E+02 -.136E+02 0.267E+02   -.151E+02 0.134E+02 -.242E+02   0.227E+01 0.163E+00 -.255E+01
   0.919E+01 -.910E+01 0.231E+02   -.115E+02 0.900E+01 -.207E+02   0.228E+01 0.103E+00 -.246E+01
   0.909E+01 -.323E+01 0.245E+02   -.115E+02 0.295E+01 -.219E+02   0.237E+01 0.293E+00 -.257E+01
   0.718E+01 -.973E+01 0.275E+02   -.965E+01 0.949E+01 -.250E+02   0.244E+01 0.252E+00 -.249E+01
   0.215E+01 -.166E+02 0.249E+02   -.449E+01 0.163E+02 -.224E+02   0.231E+01 0.273E+00 -.256E+01
   0.723E+01 -.862E+01 0.237E+02   -.955E+01 0.848E+01 -.211E+02   0.228E+01 0.147E+00 -.259E+01
   0.752E+01 -.679E+01 0.258E+02   -.978E+01 0.664E+01 -.231E+02   0.222E+01 0.157E+00 -.261E+01
   0.790E+01 -.976E+01 0.263E+02   -.101E+02 0.960E+01 -.236E+02   0.220E+01 0.175E+00 -.262E+01
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 -----------------------------------------------------------------------------------------------
   0.569E+00 -.196E+01 0.286E+01   -.355E-13 -.469E-12 0.565E-12   -.633E+00 0.160E+01 -.260E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59787      2.65542      4.96921        -0.003899     -0.003485     -0.004825
      1.61408     -1.00636     11.87252        -0.002808      0.000685     -0.002887
      1.80964     10.15966      4.97185        -0.003374      0.003298     -0.004652
     -0.17896      6.50736     11.86857        -0.005080      0.000256     -0.003407
     10.93019      2.64476      4.97968        -0.005002     -0.002207     -0.003768
      8.94840     -1.00406     11.85527        -0.005189     -0.001350     -0.004370
      9.13351     10.14786      4.98688        -0.004482     -0.000430     -0.002764
      7.14075      6.51389     11.84245        -0.004297     -0.000820     -0.001918
     -0.06185      1.22939      1.89160         0.005553     -0.000196      0.005494
     -2.03888     -2.43988      8.79187         0.006057      0.001741      0.000493
     -1.87429      8.72787      1.89150         0.005588      0.001769      0.004692
     -3.84931      5.09179      8.78348         0.004053      0.000757      0.003898
      7.26058      1.22237      1.91179         0.002885     -0.001282      0.004886
      5.29168     -2.42097      8.77997         0.004248      0.001982      0.002209
      5.46704      8.74001      1.89713         0.004010      0.000706      0.003568
      3.46924      5.08479      8.78455         0.003713     -0.000158      0.003245
      1.86454     -5.25132     12.33766        -0.004968     -0.002758      0.003826
      2.03418      5.94559      5.46953        -0.004758      0.002224     -0.000506
      0.05554      2.29489     12.33845        -0.004680      0.003960      0.000741
     11.19371     -1.59476      5.45831        -0.006085      0.004466      0.000913
      9.17687     -5.23537     12.33574        -0.006496      0.003481      0.003904
      9.36196      5.93500      5.46086        -0.005942     -0.001631      0.000075
      7.38125      2.28281     12.34228        -0.003886      0.001869     -0.000229
     -0.29920      5.45005      1.42000         0.004551     -0.002649      0.000640
     -2.27978      1.81236      8.29635         0.005693      0.000435     -0.003443
     -2.11730     12.96158      1.40487         0.008601      0.002625      0.007379
     -4.09255      9.29675      8.30134         0.007493     -0.000895     -0.003109
      7.02029      5.44486      1.42647         0.003483     -0.005333      0.001496
      5.03903      1.78535      8.30513         0.004130     -0.006411     -0.011215
      5.22829     12.96347      1.41714         0.000480     -0.002908      0.002033
      3.23117      9.33187      8.28695         0.003054     -0.002792      0.001450
      3.82991      5.40579      1.16527        -0.005618      0.000486      0.004850
      1.83696      1.75920      8.06695        -0.001460     -0.000391     -0.005576
      2.02633     12.90918      1.17648        -0.009863      0.010494      0.005130
      0.03029      9.29052      8.02885        -0.006639      0.007635     -0.000930
     11.15641      5.39157      1.17455        -0.002766      0.000789      0.002682
      9.18523      1.74497      8.06168        -0.005530     -0.000327     -0.006187
      9.34917     12.91583      1.16329         0.001033      0.002929      0.004322
      7.36573      9.24858      8.06384        -0.005368      0.000370     -0.002293
     -0.27556     -1.52135      5.71638         0.016431      0.000889     -0.004236
     -2.27879     -5.16743     12.56386         0.008561     -0.003703      0.005256
     -2.09708      5.98397      5.70730         0.004972     -0.007049     -0.006059
     -4.07442      2.34040     12.58291         0.004485     -0.000434     -0.001811
      7.11147     -1.53871      5.71606        -0.008797      0.000822     -0.005767
      5.05103     -5.18506     12.59001        -0.002642      0.001890      0.003165
      5.22679      5.98775      5.71447         0.000812     -0.003610     -0.005962
      3.24871      2.34331     12.58317         0.005323     -0.004093     -0.003529
      3.77657      2.43338      1.04491        -0.001828     -0.016009      0.001294
      1.75198     -1.21628      8.02818         0.005241     -0.009683     -0.015736
      1.97512      9.93012      1.07500         0.000736     -0.005823     -0.001610
     -0.02111      6.30228      7.95619         0.000414     -0.004756     -0.004249
     11.10424      2.40641      1.07826        -0.001603     -0.010453     -0.002587
      9.17271     -1.23792      7.96903        -0.000829     -0.012550     -0.007688
      9.30021      9.92951      1.07451         0.001279     -0.009431      0.001664
      7.31517      6.27022      7.95619         0.000178     -0.014180     -0.004645
     -0.23060      1.45990      5.80779         0.006396      0.009198      0.002102
     -2.22284     -2.18722     12.67671         0.002497      0.006327      0.003918
     -2.06145      8.96405      5.79540         0.005479      0.015486      0.003656
     -4.02616      5.31750     12.68462         0.000172      0.017668      0.012673
      7.08937      1.44678      5.81679        -0.000264      0.007363      0.001633
      5.10079     -2.20121     12.69089         0.000604      0.009552      0.002160
      5.29008      8.97320      5.80489        -0.002321      0.009101      0.003530
      3.29635      5.32801     12.67412         0.002209      0.011675      0.005157
      3.62448     -0.17962      2.70028        -0.009366     -0.001947     -0.000082
      1.63222     -3.84997      9.62967        -0.003899      0.003729     -0.010369
      1.83174      7.32070      2.74316        -0.007933      0.005864     -0.004395
     -0.15325      3.69480      9.62227        -0.007505      0.006314     -0.007766
     10.95751     -0.20405      2.74369        -0.010172      0.004231     -0.002738
      8.97573     -3.85179      9.62355        -0.014330      0.008384     -0.005555
      9.15642      7.31662      2.74287        -0.009105      0.003438     -0.003122
      7.17321      3.65817      9.62495        -0.009843     -0.002338     -0.008123
     -0.09214      4.06853      4.13953         0.010942     -0.008604      0.003501
     -2.07618      0.42443     11.01149         0.006746     -0.004811     -0.002893
     -1.92551     11.55273      4.11754         0.016190      0.007251      0.009092
     -3.87983      7.92822     11.01745         0.006173     -0.003596      0.007334
      7.22436      4.06209      4.14685         0.007226     -0.011617      0.009576
      5.24836      0.41150     11.02491         0.013830     -0.008853     -0.003982
      5.48933     11.57454      4.12533         0.009156     -0.004725      0.007887
      3.44519      7.93789     11.00622         0.005886     -0.002769      0.004196
     -1.79470     -1.97852      5.84345        -0.005004     -0.006188      0.002861
     -3.80207     -5.61844     12.70510        -0.008440     -0.002735     -0.001049
     -3.62288      5.53966      5.84264        -0.005897     -0.003227      0.004992
     -5.60048      1.89754     12.72062        -0.005096     -0.007266      0.000526
      5.61174     -2.05389      5.87489         0.003145     -0.009679      0.004983
      3.52865     -5.64121     12.72756        -0.003727     -0.004015     -0.000539
      3.69951      5.54884      5.85558        -0.007086     -0.002843      0.002413
      1.72233      1.90022     12.71871        -0.004180     -0.004816      0.001520
      5.35705      5.84691      1.03393         0.006805      0.006486     -0.002270
      3.37065      2.17217      7.93054         0.005371      0.009291      0.000295
      3.55534     13.34474      1.04624         0.008995      0.004209     -0.003494
      1.56255      9.71533      7.89519         0.007180      0.003408      0.000123
     12.68243      5.83762      1.04001         0.003650      0.004637     -0.003401
     10.70452      2.20889      7.91209         0.006342      0.006160      0.001118
     10.87240     13.36556      1.01781         0.001689      0.004096     -0.003587
      8.89136      9.69206      7.92807         0.004103      0.004936     -0.002144
      3.90126      1.37442      2.26288         0.004130      0.011364      0.004921
      1.82717     -2.25897      9.26737         0.001730      0.002555      0.015606
      2.09812      8.88510      2.31232         0.005652      0.003638      0.006652
      0.09598      5.26739      9.20538         0.002831      0.006972      0.010113
     11.22283      1.36346      2.31911         0.004798      0.003742      0.006270
      9.27946     -2.29017      9.20195         0.008104     -0.000694      0.009563
      9.41692      8.88306      2.31244         0.006173      0.002859      0.007473
      7.44318      5.22037      9.18909         0.006128      0.003973      0.009951
     -0.34701      2.50101      4.56618        -0.006555      0.000433     -0.006917
     -2.34433     -1.14015     11.44087        -0.004068     -0.002843     -0.009041
     -2.22533      9.99546      4.54831        -0.010521     -0.009526     -0.007113
     -4.16023      6.36849     11.45396        -0.008093     -0.004857     -0.010893
      6.96662      2.49591      4.58043        -0.001984     -0.002091     -0.008862
      4.97601     -1.15189     11.45678        -0.007598     -0.002772     -0.007046
      5.19403     10.01615      4.56168        -0.003040     -0.004814     -0.008310
      3.17950      6.37019     11.43160        -0.007364     -0.004541     -0.006101
      5.03928      2.35735      0.09244         0.014582      0.005012     -0.002628
      3.05409     -1.31966      7.12766         0.010213      0.001202      0.011625
      3.23444      9.85867      0.11183         0.016443      0.000883     -0.005388
      1.24003      6.21665      6.99659         0.013015      0.005341      0.000252
     12.36188      2.31985      0.11369         0.013077      0.006141     -0.002652
     10.42334     -1.32873      6.99784         0.013727      0.000055      0.000270
     10.55972      9.84364      0.11374         0.014192      0.000619     -0.000713
      8.57032      6.19899      6.98881         0.012304      0.000670      0.004045
     -1.49170      1.54501      6.76668        -0.014561     -0.000290     -0.000264
     -3.47620     -2.11073     13.64726        -0.013784     -0.002635     -0.000252
     -3.31167      9.03035      6.76914        -0.015078     -0.005194      0.003440
     -5.28749      5.38005     13.64338        -0.016980     -0.004679     -0.004956
      5.82602      1.51811      6.77419        -0.011523     -0.003930      0.003979
      3.84715     -2.12356     13.65953        -0.013278     -0.003265     -0.000775
      4.02475      9.06722      6.75790        -0.012818     -0.003708      0.001567
      2.03642      5.41282     13.63509        -0.013419     -0.006269     -0.000426
      4.85720     -1.07438      2.12102         0.010998     -0.001540      0.000793
      2.87506     -4.67242      8.96383         0.004644      0.000540      0.007287
      3.05756      6.45048      2.11345         0.004693      0.000006      0.003777
      1.08285      2.84487      8.98487         0.004626      0.006147      0.009819
     12.18225     -1.07462      2.11371         0.006499     -0.003438      0.006217
     10.19503     -4.74364      9.01256         0.005941     -0.000836      0.008504
     10.38265      6.44274      2.11708         0.006207     -0.001497      0.006524
      8.40325      2.78037      9.01267         0.005398     -0.000427      0.009212
     -1.32466      4.93294      4.76461        -0.006454      0.000674     -0.007243
     -3.30621      1.29219     11.63554        -0.004619      0.000608     -0.006556
     -3.09607     12.46971      4.77672        -0.008374      0.002491     -0.009199
     -5.10218      8.82104     11.62290        -0.007119      0.003604     -0.005676
      5.99548      4.93375      4.77089        -0.006197      0.003498     -0.004856
      4.02356      1.29298     11.64155        -0.009596      0.002973     -0.002920
      4.30039     12.48745      4.75214        -0.000672     -0.005244     -0.007514
      2.22330      8.80902     11.64076        -0.002471     -0.003609     -0.007677
      3.69108     -0.16110      4.30143         0.004586      0.014393      0.003543
      1.74144     -3.92477     11.22135         0.002752      0.006351      0.009570
      1.92123      7.27358      4.34110         0.005273      0.006434      0.005270
     -0.06354      3.63175     11.21986         0.006716      0.004618      0.009650
     11.04712     -0.25976      4.34143         0.007299      0.005294      0.005788
      9.04402     -3.89739     11.22268         0.004917      0.004741      0.009338
      9.24577      7.26959      4.34094         0.004270      0.005419      0.007316
      7.25323      3.61704     11.22332         0.003841      0.002656      0.008372
     -0.17660      4.11661      2.54094        -0.005090     -0.002847     -0.009370
     -2.15980      0.47624      9.41381        -0.002391     -0.005064     -0.002362
     -2.02657     11.62395      2.52331        -0.006641     -0.008136     -0.012047
     -3.95939      7.96217      9.41867        -0.007699     -0.003952     -0.005069
      7.13300      4.11025      2.54839        -0.004406     -0.002698     -0.009316
      5.16731      0.45405      9.42655        -0.005844     -0.004273     -0.000866
      5.38849     11.62295      2.52760        -0.003198     -0.007642     -0.009385
      3.35190      7.99720      9.40893        -0.006295     -0.006120     -0.003274
      3.66926      3.89698      1.74600         0.001675      0.004287      0.007934
      1.63431      0.26777      8.68527        -0.002851      0.004852      0.015044
      1.86307     11.40167      1.76207         0.002267     -0.003686      0.005909
     -0.13926      7.78425      8.62043        -0.001008     -0.000691      0.010982
     11.00112      3.88172      1.75816         0.000118      0.001040      0.010489
      9.06684      0.23484      8.65278         0.002483     -0.005583      0.011685
      9.19855     11.40682      1.74921         0.000446     -0.003654      0.007748
      7.20847      7.73922      8.64806         0.001264     -0.003397      0.007756
     -0.12217     -0.01442      5.12741        -0.005662      0.003053     -0.009053
     -2.12464     -3.65646     11.98156         0.000389      0.004495     -0.010783
     -1.93784      7.49034      5.11757        -0.002072      0.000598     -0.010089
     -3.90948      3.84782     11.99593        -0.003300     -0.003577     -0.010181
      7.20303     -0.02443      5.13060         0.008150     -0.000396     -0.010279
      5.20202     -3.67472     12.00734        -0.001124      0.001169     -0.009668
      5.38769      7.49580      5.12845        -0.000180      0.001846     -0.009889
      3.40385      3.85202     11.99680         0.000114      0.000467     -0.011043
      1.31241      4.53887      4.73206         0.010533      0.002837      0.006861
     -0.67000      0.88922     11.60387         0.011099      0.000964      0.002519
     -0.48619     11.95592      4.68249         0.009104     -0.011622      0.001337
     -2.46899      8.37735     11.61254         0.009895      0.000102      0.001190
      8.63468      4.52894      4.72808         0.011535      0.002475      0.003196
      6.65894      0.87228     11.61163         0.008435      0.000442      0.003686
      6.90486     12.01884      4.71397         0.008196     -0.000771      0.002205
      4.85648      8.39589     11.59290         0.009423      0.000662      0.003037
      2.22011     -0.66430      2.12157        -0.015041     -0.001971     -0.008562
      0.23354     -4.33529      9.03688        -0.011580      0.000392     -0.001459
      0.42169      6.85672      2.15821        -0.011503     -0.000089     -0.004507
     -1.55717      3.21970      9.03225        -0.008200      0.003813     -0.000868
      9.54732     -0.66394      2.15525        -0.007353     -0.003816     -0.002725
      7.56563     -4.29816      9.02162        -0.006742     -0.002830     -0.003521
      7.74571      6.85130      2.16096        -0.008918      0.000148     -0.002960
      5.76624      3.19425      9.03359        -0.007975      0.001291     -0.002379
      1.16683      1.76422      6.58189         0.005267      0.007843     -0.001910
     -0.82057     -1.87845     13.44244         0.008047      0.004415     -0.006395
     -0.66120      9.30352      6.55168         0.006991      0.000179     -0.003280
     -2.62797      5.63146     13.45589         0.004750      0.002291     -0.006958
      8.48763      1.75470      6.58901         0.014611      0.001255     -0.001815
      6.50438     -1.89261     13.45349         0.005321      0.003095     -0.003768
      6.68527      9.27174      6.58428         0.009684      0.002636     -0.001370
      4.69335      5.63743     13.44460         0.005831      0.000082     -0.004122
      2.37480      2.12441      0.28320        -0.012489      0.000019      0.000491
      0.38901     -1.53141      7.20288        -0.013644     -0.002381      0.005564
      0.57704      9.61974      0.30445        -0.009151     -0.004680      0.001307
     -1.41530      5.97162      7.18626        -0.008281     -0.001317      0.004679
      9.70402      2.09803      0.31074        -0.007985     -0.001594      0.003398
      7.78084     -1.53763      7.19598        -0.001833     -0.006345      0.008636
      7.89987      9.62497      0.30485        -0.007172     -0.003413      0.002574
      5.91279      5.96397      7.19193        -0.008929     -0.002441      0.006315
      3.85239     -1.57985      5.47807        -0.006448      0.003497     -0.001081
 -----------------------------------------------------------------------------------
    total drift:                               -0.026873     -0.095657     -0.085616


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.01592459 eV

  energy  without entropy=    -2091.01592459  energy(sigma->0) =    -2091.01592459



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


    POTLOK:  cpu time      7.6510: real time      7.6954


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.118E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      5.0377: real time      5.9993
    FEWALD:  cpu time      0.0137: real time      0.0138
    ORTHCH:  cpu time      0.7219: real time      0.7262
    POTLOK:  cpu time      2.9183: real time      2.9334
    EDDIAG:  cpu time    126.8321: real time    127.6168
    CHARGE:  cpu time      3.5466: real time      3.5651
 writing wavefunctions
     LOOP+:  cpu time   4928.8654: real time   5035.0552


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




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


    POTLOK:  cpu time      0.2745: real time      0.2770
    SETDIJ:  cpu time      2.6999: real time      2.7144
    TRIAL :  cpu time     92.0286: real time     94.3271
    CORREC:  cpu time    132.7184: real time    133.5533
    CHARGE:  cpu time      3.4746: real time      3.4941
    --------------------------------------------
      LOOP:  cpu time    231.2110: real time    234.3812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2718050E-01  (-0.2218434E-01)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9804257 magnetization       3.5549027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27104.12298375
  -exchange      EXHF   =      4806.06642733
  -V(xc)+E(xc)   XCENC  =      1971.04693611
  PAW double counting   =    319195.21142249  -318317.83680557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.00031908
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.98874360 eV

  energy without entropy =    -2090.98874360  energy(sigma->0) =    -2090.98874360
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4252: real time      0.4277
    SETDIJ:  cpu time      2.7037: real time      2.7187
    TRIAL :  cpu time     86.6360: real time     87.1912
    CORREC:  cpu time    117.2524: real time    118.4649
    CHARGE:  cpu time      0.2508: real time      0.2524
    --------------------------------------------
      LOOP:  cpu time    207.3120: real time    209.1178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2218782E-01  (-0.4102855E-02)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9885601 magnetization       3.5550114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27097.52711564
  -exchange      EXHF   =      4805.90483773
  -V(xc)+E(xc)   XCENC  =      1970.96071427
  PAW double counting   =    319085.98513422  -318208.60194752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10843.37913336
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01093141 eV

  energy without entropy =    -2091.01093141  energy(sigma->0) =    -2091.01093141
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2255: real time      0.2272
    SETDIJ:  cpu time      2.7004: real time      2.7155
    TRIAL :  cpu time     90.7692: real time     91.6221
    CORREC:  cpu time    125.4539: real time    127.3510
    CHARGE:  cpu time      3.3567: real time      3.4271
    --------------------------------------------
      LOOP:  cpu time    222.5065: real time    225.3561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4102841E-02  (-0.6371402E-03)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9869085 magnetization       3.5549806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27100.03223370
  -exchange      EXHF   =      4806.05212880
  -V(xc)+E(xc)   XCENC  =      1971.04221925
  PAW double counting   =    319072.90738693  -318195.56147343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.06964098
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01503425 eV

  energy without entropy =    -2091.01503425  energy(sigma->0) =    -2091.01503425
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2270: real time      0.2283
    SETDIJ:  cpu time      2.7168: real time      2.7315
    TRIAL :  cpu time     92.8623: real time     93.6005
    CORREC:  cpu time    115.3402: real time    118.2714
    CHARGE:  cpu time      3.3930: real time      3.4092
    --------------------------------------------
      LOOP:  cpu time    214.5789: real time    218.2841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6376138E-03  (-0.1327644E-03)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9852408 magnetization       3.5548723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27099.97154376
  -exchange      EXHF   =      4806.01439073
  -V(xc)+E(xc)   XCENC  =      1971.02853560
  PAW double counting   =    319068.21085937  -318190.87449025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.07000243
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01567187 eV

  energy without entropy =    -2091.01567187  energy(sigma->0) =    -2091.01567187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4225: real time      0.4247
    SETDIJ:  cpu time      2.6946: real time      2.7080
    TRIAL :  cpu time     87.6651: real time     88.5530
    CORREC:  cpu time     88.2822: real time     88.6600
    CHARGE:  cpu time      0.2543: real time      0.2555
    --------------------------------------------
      LOOP:  cpu time    179.3568: real time    180.6521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329319E-03  (-0.3468705E-04)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9854885 magnetization       3.5548182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27099.62919360
  -exchange      EXHF   =      4805.97900392
  -V(xc)+E(xc)   XCENC  =      1971.01294815
  PAW double counting   =    319051.04481453  -318173.70762500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.36233169
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01580480 eV

  energy without entropy =    -2091.01580480  energy(sigma->0) =    -2091.01580480
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2258: real time      0.2272
    SETDIJ:  cpu time      2.6970: real time      2.7095
    TRIAL :  cpu time    107.2091: real time    110.8453
    CORREC:  cpu time    138.4339: real time    146.2440
    CHARGE:  cpu time      0.2515: real time      0.2530
    --------------------------------------------
      LOOP:  cpu time    248.8241: real time    260.2889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3470502E-04  (-0.1186397E-04)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9859411 magnetization       3.5548126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27099.72349804
  -exchange      EXHF   =      4805.98419449
  -V(xc)+E(xc)   XCENC  =      1971.01604997
  PAW double counting   =    319038.79065008  -318161.45342559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.27638930
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01583950 eV

  energy without entropy =    -2091.01583950  energy(sigma->0) =    -2091.01583950
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2260: real time      0.2273
    SETDIJ:  cpu time      2.6968: real time      2.7118
    TRIAL :  cpu time    131.0593: real time    133.3179
    CORREC:  cpu time    132.2421: real time    133.3089
    CHARGE:  cpu time      3.5738: real time      3.5952
    --------------------------------------------
      LOOP:  cpu time    269.8094: real time    273.1750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185427E-04  (-0.5497746E-05)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9859740 magnetization       3.5548043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27099.83773289
  -exchange      EXHF   =      4805.99155076
  -V(xc)+E(xc)   XCENC  =      1971.02005379
  PAW double counting   =    319034.39126688  -318157.05497994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.17258884
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01585136 eV

  energy without entropy =    -2091.01585136  energy(sigma->0) =    -2091.01585136
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2483: real time      0.2499
    SETDIJ:  cpu time      2.7033: real time      2.7204
    TRIAL :  cpu time     93.5706: real time     97.3121
    CORREC:  cpu time    102.3911: real time    103.2718
    CHARGE:  cpu time      0.2536: real time      0.2551
    --------------------------------------------
      LOOP:  cpu time    199.2171: real time    203.8622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5485279E-05  (-0.2569492E-05)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9857936 magnetization       3.5547847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27099.84694056
  -exchange      EXHF   =      4805.99099295
  -V(xc)+E(xc)   XCENC  =      1971.02012718
  PAW double counting   =    319033.31155477  -318155.97537693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.16279314
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01585684 eV

  energy without entropy =    -2091.01585684  energy(sigma->0) =    -2091.01585684
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2274: real time      0.2288
    SETDIJ:  cpu time      2.6923: real time      2.7069
    TRIAL :  cpu time     94.3868: real time     95.4693
    CORREC:  cpu time    130.8288: real time    131.6762
    CHARGE:  cpu time      3.6537: real time      3.6741
    --------------------------------------------
      LOOP:  cpu time    231.7897: real time    233.7657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2571846E-05  (-0.1007065E-05)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9857528 magnetization       3.5547754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27099.81721525
  -exchange      EXHF   =      4805.98792385
  -V(xc)+E(xc)   XCENC  =      1971.01884904
  PAW double counting   =    319033.38543107  -318156.04852819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.18889882
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01585942 eV

  energy without entropy =    -2091.01585942  energy(sigma->0) =    -2091.01585942
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2269: real time      0.2282
    SETDIJ:  cpu time      2.7024: real time      2.7168
    TRIAL :  cpu time    136.1960: real time    139.6469
    CORREC:  cpu time    138.2589: real time    143.0661
    CHARGE:  cpu time      3.4046: real time      3.4231
    --------------------------------------------
      LOOP:  cpu time    280.8348: real time    289.1300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017333E-05  (-0.3549381E-06)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9857763 magnetization       3.5547763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27099.82440388
  -exchange      EXHF   =      4805.98811757
  -V(xc)+E(xc)   XCENC  =      1971.01903820
  PAW double counting   =    319033.37609564  -318156.03881761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.18246923
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01586043 eV

  energy without entropy =    -2091.01586043  energy(sigma->0) =    -2091.01586043
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2402: real time      0.2417
    SETDIJ:  cpu time      2.6932: real time      2.7096
    TRIAL :  cpu time     99.3671: real time    100.0675
    CORREC:  cpu time     99.2826: real time    104.1814
    EDDIAG:  cpu time    137.7944: real time    141.4150
    CHARGE:  cpu time      4.1019: real time      4.1238
    --------------------------------------------
      LOOP:  cpu time    343.5179: real time    352.7910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3636924E-06  (-0.1377789E-06)
 number of electron    1125.9999976 magnetization       5.9999984
 augmentation part      141.9857861 magnetization       3.5547785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.13114022
  -Hartree energ DENC   =    -27099.83899240
  -exchange      EXHF   =      4805.98932554
  -V(xc)+E(xc)   XCENC  =      1971.01952451
  PAW double counting   =    319033.14242053  -318155.80507350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.16935819
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01586080 eV

  energy without entropy =    -2091.01586080  energy(sigma->0) =    -2091.01586080
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8008


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2286       2  -5.1999       3  -5.1647       4  -5.2144       5  -5.2412
       6  -5.2349       7  -5.1964       8  -5.2342       9  -5.2462      10  -5.2260
      11  -5.2315      12  -5.2172      13  -5.2551      14  -5.1717      15  -5.2284
      16  -5.2399      17 -70.7531      18 -70.8185      19 -70.8111      20 -70.7928
      21 -70.8087      22 -70.8076      23 -70.7990      24 -70.8227      25 -70.8082
      26 -70.8123      27 -70.7914      28 -70.8146      29 -70.8021      30 -70.8274
      31 -70.8369      32 -82.0595      33 -82.0628      34 -82.0806      35 -82.0806
      36 -82.0667      37 -82.0635      38 -82.0476      39 -82.0454      40 -82.0535
      41 -82.0624      42 -82.0510      43 -82.0447      44 -81.9791      45 -82.0590
      46 -82.0652      47 -82.0531      48 -82.0108      49 -82.0062      50 -82.0520
      51 -82.0569      52 -82.0621      53 -82.0211      54 -82.0450      55 -82.0455
      56 -82.0500      57 -82.0619      58 -82.0575      59 -82.0488      60 -82.0665
      61 -82.0458      62 -82.0565      63 -82.0494      64 -81.7094      65 -81.6877
      66 -81.7168      67 -81.7165      68 -81.7134      69 -81.7178      70 -81.7190
      71 -81.7079      72 -81.7180      73 -81.6950      74 -81.7185      75 -81.7200
      76 -81.7274      77 -81.7074      78 -81.7021      79 -81.7109      80 -63.4465
      81 -63.4829      82 -63.4769      83 -63.4727      84 -63.4832      85 -63.4904
      86 -63.4860      87 -63.4725      88 -63.4887      89 -63.4743      90 -63.4921
      91 -63.4753      92 -63.4866      93 -63.4777      94 -63.4754      95 -63.4658
      96 -64.2986      97 -64.2977      98 -64.3107      99 -64.3076     100 -64.3126
     101 -64.3121     102 -64.3084     103 -64.3092     104 -64.3119     105 -64.3030
     106 -64.3337     107 -64.3131     108 -64.3200     109 -64.3038     110 -64.3198
     111 -64.3094     112 -63.3808     113 -63.4473     114 -63.3920     115 -63.3948
     116 -63.4033     117 -63.3937     118 -63.3799     119 -63.3935     120 -63.3906
     121 -63.4032     122 -63.3922     123 -63.3876     124 -63.3973     125 -63.3844
     126 -63.3905     127 -63.3933     128 -64.2387     129 -64.2070     130 -64.2061
     131 -64.2023     132 -64.1910     133 -64.1887     134 -64.2045     135 -64.1973
     136 -64.2008     137 -64.1816     138 -64.2364     139 -64.2110     140 -64.2070
     141 -64.1917     142 -64.1793     143 -64.1928     144 -63.2987     145 -63.1335
     146 -63.1712     147 -63.1734     148 -63.1712     149 -63.1604     150 -63.1689
     151 -63.1613     152 -63.1776     153 -63.1558     154 -63.2023     155 -63.1678
     156 -63.1745     157 -63.1576     158 -63.1762     159 -63.1662     160 -64.1947
     161 -64.2120     162 -64.1983     163 -64.1895     164 -64.2025     165 -64.1988
     166 -64.1813     167 -64.1887     168 -64.1977     169 -64.2002     170 -64.1886
     171 -64.1857     172 -64.1996     173 -64.1907     174 -64.1959     175 -64.1906
     176 -63.1673     177 -63.1499     178 -63.2989     179 -63.1761     180 -63.1685
     181 -63.1584     182 -63.1612     183 -63.1599     184 -63.2078     185 -63.1597
     186 -63.1673     187 -63.1659     188 -63.1630     189 -63.1716     190 -63.1631
     191 -63.1590     192 -64.2838     193 -64.2928     194 -64.2806     195 -64.2958
     196 -64.2942     197 -64.2732     198 -64.2780     199 -64.2755     200 -64.2853
     201 -64.3042     202 -64.2764     203 -64.2712     204 -64.2841     205 -64.2544
     206 -64.2705     207 -64.2791     208 -42.0001



 E-fermi :  -1.5605     XC(G=0):  -6.3793     alpha+bet : -9.1601

 Fermi energy:         5.9251862519

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7486      1.00000
      2     -23.7228      1.00000
      3     -23.7167      1.00000
      4     -23.7106      1.00000
      5     -23.5931      1.00000
      6     -23.5897      1.00000
      7     -23.5769      1.00000
      8     -23.5721      1.00000
      9     -23.3440      1.00000
     10     -23.3171      1.00000
     11     -23.3080      1.00000
     12     -23.2932      1.00000
     13     -23.2876      1.00000
     14     -23.2713      1.00000
     15     -23.2571      1.00000
     16     -23.2397      1.00000
     17     -23.0566      1.00000
     18     -23.0342      1.00000
     19     -23.0205      1.00000
     20     -23.0032      1.00000
     21     -22.9968      1.00000
     22     -22.9934      1.00000
     23     -22.9803      1.00000
     24     -22.9753      1.00000
     25     -22.9734      1.00000
     26     -22.9662      1.00000
     27     -22.9506      1.00000
     28     -22.9452      1.00000
     29     -22.6135      1.00000
     30     -22.5829      1.00000
     31     -22.5675      1.00000
     32     -22.5495      1.00000
     33     -22.4413      1.00000
     34     -22.3769      1.00000
     35     -22.3606      1.00000
     36     -22.3542      1.00000
     37     -22.3504      1.00000
     38     -22.3373      1.00000
     39     -22.3236      1.00000
     40     -22.3149      1.00000
     41     -22.3092      1.00000
     42     -22.3016      1.00000
     43     -22.2894      1.00000
     44     -22.2765      1.00000
     45     -21.8654      1.00000
     46     -21.8607      1.00000
     47     -21.8531      1.00000
     48     -21.8519      1.00000
     49     -21.8469      1.00000
     50     -21.8435      1.00000
     51     -21.8423      1.00000
     52     -21.8413      1.00000
     53     -21.8398      1.00000
     54     -21.8380      1.00000
     55     -21.8374      1.00000
     56     -21.8359      1.00000
     57     -21.8312      1.00000
     58     -21.8301      1.00000
     59     -21.8294      1.00000
     60     -21.8281      1.00000
     61     -21.8266      1.00000
     62     -21.8251      1.00000
     63     -21.8196      1.00000
     64     -21.8134      1.00000
     65     -21.7374      1.00000
     66     -21.5512      1.00000
     67     -21.5213      1.00000
     68     -21.5027      1.00000
     69     -21.4963      1.00000
     70     -21.4835      1.00000
     71     -21.4267      1.00000
     72     -21.4167      1.00000
     73     -21.4078      1.00000
     74     -21.3885      1.00000
     75     -21.3839      1.00000
     76     -21.3732      1.00000
     77     -21.3683      1.00000
     78     -21.3651      1.00000
     79     -21.3572      1.00000
     80     -21.2984      1.00000
     81     -21.2769      1.00000
     82     -21.2183      1.00000
     83     -21.1742      1.00000
     84     -21.1492      1.00000
     85     -21.1372      1.00000
     86     -21.1322      1.00000
     87     -21.1257      1.00000
     88     -21.1005      1.00000
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    682      10.6817      0.00000
    683      10.7115      0.00000
    684      10.7291      0.00000
    685      10.7803      0.00000
    686      10.8317      0.00000
    687      10.8689      0.00000
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    689      10.8810      0.00000
    690      10.9110      0.00000
    691      10.9203      0.00000
    692      10.9219      0.00000
    693      10.9285      0.00000
    694      10.9673      0.00000
    695      10.9885      0.00000
    696      10.9957      0.00000
    697      11.0049      0.00000
    698      11.0182      0.00000
    699      11.1032      0.00000
    700      11.1624      0.00000
    701      11.1727      0.00000
    702      11.1766      0.00000
    703      11.1875      0.00000
    704      11.2010      0.00000
    705      11.2107      0.00000
    706      11.2244      0.00000
    707      11.2596      0.00000
    708      11.2707      0.00000
    709      11.3443      0.00000
    710      11.3633      0.00000
    711      11.3944      0.00000
    712      11.4079      0.00000
    713      11.4107      0.00000
    714      11.4269      0.00000
    715      11.4603      0.00000
    716      11.4793      0.00000
    717      11.4933      0.00000
    718      11.5019      0.00000
    719      11.5197      0.00000
    720      11.5258      0.00000
    721      11.5515      0.00000
    722      11.5983      0.00000
    723      11.6224      0.00000
    724      11.6519      0.00000
    725      11.6686      0.00000
    726      11.6874      0.00000
    727      11.7036      0.00000
    728      11.7320      0.00000
    729      11.7824      0.00000
    730      11.8239      0.00000
    731      11.8342      0.00000
    732      11.8496      0.00000
    733      11.8703      0.00000
    734      11.8822      0.00000
    735      11.9065      0.00000
    736      11.9301      0.00000
    737      11.9347      0.00000
    738      11.9532      0.00000
    739      11.9743      0.00000
    740      11.9862      0.00000
    741      12.0077      0.00000
    742      12.0078      0.00000
    743      12.0357      0.00000
    744      12.0597      0.00000
    745      12.0925      0.00000
    746      12.1018      0.00000
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    750      12.1908      0.00000
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    759      12.4023      0.00000
    760      12.4300      0.00000
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    763      12.5308      0.00000
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    765      12.6093      0.00000
    766      12.6689      0.00000
    767      12.7161      0.00000
    768      12.7627      0.00000
 Fermi energy:        -1.5605052915

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7401      1.00000
      2     -23.7141      1.00000
      3     -23.7066      1.00000
      4     -23.7041      1.00000
      5     -23.5867      1.00000
      6     -23.5802      1.00000
      7     -23.5677      1.00000
      8     -23.5657      1.00000
      9     -23.3340      1.00000
     10     -23.3083      1.00000
     11     -23.2967      1.00000
     12     -23.2857      1.00000
     13     -23.2777      1.00000
     14     -23.2612      1.00000
     15     -23.2485      1.00000
     16     -23.2313      1.00000
     17     -23.0448      1.00000
     18     -23.0256      1.00000
     19     -23.0079      1.00000
     20     -22.9964      1.00000
     21     -22.9896      1.00000
     22     -22.9847      1.00000
     23     -22.9715      1.00000
     24     -22.9671      1.00000
     25     -22.9662      1.00000
     26     -22.9558      1.00000
     27     -22.9413      1.00000
     28     -22.9373      1.00000
     29     -22.6014      1.00000
     30     -22.5729      1.00000
     31     -22.5538      1.00000
     32     -22.5419      1.00000
     33     -22.4307      1.00000
     34     -22.3676      1.00000
     35     -22.3483      1.00000
     36     -22.3433      1.00000
     37     -22.3429      1.00000
     38     -22.3276      1.00000
     39     -22.3129      1.00000
     40     -22.3052      1.00000
     41     -22.3011      1.00000
     42     -22.2920      1.00000
     43     -22.2797      1.00000
     44     -22.2680      1.00000
     45     -21.8560      1.00000
     46     -21.8525      1.00000
     47     -21.8443      1.00000
     48     -21.8432      1.00000
     49     -21.8401      1.00000
     50     -21.8360      1.00000
     51     -21.8358      1.00000
     52     -21.8348      1.00000
     53     -21.8321      1.00000
     54     -21.8315      1.00000
     55     -21.8310      1.00000
     56     -21.8295      1.00000
     57     -21.8249      1.00000
     58     -21.8235      1.00000
     59     -21.8228      1.00000
     60     -21.8212      1.00000
     61     -21.8202      1.00000
     62     -21.8181      1.00000
     63     -21.8126      1.00000
     64     -21.8071      1.00000
     65     -21.7237      1.00000
     66     -21.5397      1.00000
     67     -21.5123      1.00000
     68     -21.4928      1.00000
     69     -21.4863      1.00000
     70     -21.4696      1.00000
     71     -21.4185      1.00000
     72     -21.4091      1.00000
     73     -21.3989      1.00000
     74     -21.3813      1.00000
     75     -21.3760      1.00000
     76     -21.3665      1.00000
     77     -21.3621      1.00000
     78     -21.3587      1.00000
     79     -21.3511      1.00000
     80     -21.2543      1.00000
     81     -21.2078      1.00000
     82     -21.1477      1.00000
     83     -21.1271      1.00000
     84     -21.1211      1.00000
     85     -21.0997      1.00000
     86     -21.0844      1.00000
     87     -21.0773      1.00000
     88     -21.0716      1.00000
     89     -21.0683      1.00000
     90     -21.0551      1.00000
     91     -21.0241      1.00000
     92     -21.0208      1.00000
     93     -21.0175      1.00000
     94     -21.0026      1.00000
     95     -20.9990      1.00000
     96     -20.9925      1.00000
     97     -20.9878      1.00000
     98     -20.9775      1.00000
     99     -20.9751      1.00000
    100     -20.9672      1.00000
    101     -20.9589      1.00000
    102     -20.9579      1.00000
    103     -20.9532      1.00000
    104     -20.9511      1.00000
    105     -20.9488      1.00000
    106     -20.9436      1.00000
    107     -20.9274      1.00000
    108     -20.9139      1.00000
    109     -20.9092      1.00000
    110     -20.8975      1.00000
    111     -20.8827      1.00000
    112     -20.7755      1.00000
    113     -20.7675      1.00000
    114     -20.7628      1.00000
    115     -20.7586      1.00000
    116     -20.7537      1.00000
    117     -20.7504      1.00000
    118     -20.7454      1.00000
    119     -20.7344      1.00000
    120     -20.5920      1.00000
    121     -20.5908      1.00000
    122     -20.5907      1.00000
    123     -20.5875      1.00000
    124     -20.5834      1.00000
    125     -20.5814      1.00000
    126     -20.5799      1.00000
    127     -20.5657      1.00000
    128     -20.4503      1.00000
    129     -13.5340      1.00000
    130     -13.5243      1.00000
    131     -13.5202      1.00000
    132     -13.5167      1.00000
    133     -13.5147      1.00000
    134     -13.5113      1.00000
    135     -13.5111      1.00000
    136     -13.5075      1.00000
    137     -13.5067      1.00000
    138     -13.5048      1.00000
    139     -13.5042      1.00000
    140     -13.4996      1.00000
    141     -13.4993      1.00000
    142     -13.4938      1.00000
    143     -13.4927      1.00000
    144     -13.4911      1.00000
    145     -13.4895      1.00000
    146     -13.4847      1.00000
    147     -13.4827      1.00000
    148     -13.4810      1.00000
    149     -13.4793      1.00000
    150     -13.4789      1.00000
    151     -13.4786      1.00000
    152     -13.4750      1.00000
    153     -13.4702      1.00000
    154     -13.4686      1.00000
    155     -13.4574      1.00000
    156     -13.4536      1.00000
    157     -13.4520      1.00000
    158     -13.4516      1.00000
    159     -13.4513      1.00000
    160     -13.4463      1.00000
    161     -13.4452      1.00000
    162     -13.4434      1.00000
    163     -13.4420      1.00000
    164     -13.4360      1.00000
    165     -13.4342      1.00000
    166     -13.4328      1.00000
    167     -13.4313      1.00000
    168     -13.4297      1.00000
    169     -13.4276      1.00000
    170     -13.4230      1.00000
    171     -13.4196      1.00000
    172     -13.4189      1.00000
    173     -13.4073      1.00000
    174     -13.3994      1.00000
    175     -13.3817      1.00000
    176     -13.3716      1.00000
    177     -11.5519      1.00000
    178     -11.4396      1.00000
    179     -11.3726      1.00000
    180     -11.3358      1.00000
    181     -10.9527      1.00000
    182     -10.9420      1.00000
    183     -10.8241      1.00000
    184     -10.8223      1.00000
    185     -10.7856      1.00000
    186     -10.7163      1.00000
    187     -10.7112      1.00000
    188     -10.6772      1.00000
    189     -10.6652      1.00000
    190     -10.6003      1.00000
    191     -10.5568      1.00000
    192     -10.4991      1.00000
    193     -10.1578      1.00000
    194     -10.1314      1.00000
    195     -10.0875      1.00000
    196     -10.0640      1.00000
    197     -10.0383      1.00000
    198      -9.9957      1.00000
    199      -9.9433      1.00000
    200      -9.9065      1.00000
    201      -9.8426      1.00000
    202      -9.8203      1.00000
    203      -9.7769      1.00000
    204      -9.7715      1.00000
    205      -9.2274      1.00000
    206      -9.0589      1.00000
    207      -8.9226      1.00000
    208      -8.9162      1.00000
    209      -8.9127      1.00000
    210      -8.8664      1.00000
    211      -8.8591      1.00000
    212      -8.8568      1.00000
    213      -8.8388      1.00000
    214      -8.7911      1.00000
    215      -8.7540      1.00000
    216      -8.6479      1.00000
    217      -8.6064      1.00000
    218      -8.4450      1.00000
    219      -8.4090      1.00000
    220      -8.3758      1.00000
    221      -8.2115      1.00000
    222      -8.1766      1.00000
    223      -8.0741      1.00000
    224      -8.0132      1.00000
    225      -7.9941      1.00000
    226      -7.9888      1.00000
    227      -7.9760      1.00000
    228      -7.9643      1.00000
    229      -7.9558      1.00000
    230      -7.9544      1.00000
    231      -7.9374      1.00000
    232      -7.9073      1.00000
    233      -7.8677      1.00000
    234      -7.8501      1.00000
    235      -7.8408      1.00000
    236      -7.8233      1.00000
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    238      -7.7837      1.00000
    239      -7.7498      1.00000
    240      -7.7142      1.00000
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    242      -7.7053      1.00000
    243      -7.6345      1.00000
    244      -7.5804      1.00000
    245      -7.5600      1.00000
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    247      -7.5305      1.00000
    248      -7.4967      1.00000
    249      -7.4889      1.00000
    250      -7.4412      1.00000
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    252      -7.4015      1.00000
    253      -7.3758      1.00000
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    255      -7.3285      1.00000
    256      -6.9856      1.00000
    257      -6.8338      1.00000
    258      -6.8281      1.00000
    259      -6.8152      1.00000
    260      -6.8046      1.00000
    261      -6.7976      1.00000
    262      -6.7754      1.00000
    263      -6.7699      1.00000
    264      -6.7646      1.00000
    265      -6.7526      1.00000
    266      -6.7467      1.00000
    267      -6.7117      1.00000
    268      -6.6704      1.00000
    269      -6.6475      1.00000
    270      -6.6165      1.00000
    271      -6.6053      1.00000
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    275      -6.5178      1.00000
    276      -6.5009      1.00000
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    300      -6.0877      1.00000
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    497      -2.8284      1.00000
    498      -2.8059      1.00000
    499      -2.8007      1.00000
    500      -2.7791      1.00000
    501      -2.7619      1.00000
    502      -2.7499      1.00000
    503      -2.7487      1.00000
    504      -2.7409      1.00000
    505      -2.7362      1.00000
    506      -2.7312      1.00000
    507      -2.7250      1.00000
    508      -2.7163      1.00000
    509      -2.7000      1.00000
    510      -2.6927      1.00000
    511      -2.6784      1.00000
    512      -2.6537      1.00000
    513      -2.6221      1.00000
    514      -2.6003      1.00000
    515      -2.5990      1.00000
    516      -2.5829      1.00000
    517      -2.5749      1.00000
    518      -2.5678      1.00000
    519      -2.5602      1.00000
    520      -2.5450      1.00000
    521      -2.5263      1.00000
    522      -2.5217      1.00000
    523      -2.4994      1.00000
    524      -2.4988      1.00000
    525      -2.4908      1.00000
    526      -2.4845      1.00000
    527      -2.4623      1.00000
    528      -2.4576      1.00000
    529      -2.4554      1.00000
    530      -2.4346      1.00000
    531      -2.4165      1.00000
    532      -2.3976      1.00000
    533      -2.3936      1.00000
    534      -2.3807      1.00000
    535      -2.3631      1.00000
    536      -2.3588      1.00000
    537      -2.3099      1.00000
    538      -2.2684      1.00000
    539      -2.2454      1.00000
    540      -2.2266      1.00000
    541      -2.1911      1.00000
    542      -2.1717      1.00000
    543      -2.1492      1.00000
    544      -2.1235      1.00000
    545      -2.0749      1.00000
    546      -2.0617      1.00000
    547      -2.0311      1.00000
    548      -1.9983      1.00000
    549      -1.9934      1.00000
    550      -1.9629      1.00000
    551      -1.9593      1.00000
    552      -1.9530      1.00000
    553      -1.9473      1.00000
    554      -1.9391      1.00000
    555      -1.9340      1.00000
    556      -1.9019      1.00000
    557      -1.8903      1.00000
    558      -1.8625      1.00000
    559      -1.8435      1.00000
    560      -1.8128      1.00000
    561       4.6390      0.00000
    562       4.7115      0.00000
    563       5.0731      0.00000
    564       5.1799      0.00000
    565       5.1984      0.00000
    566       5.7945      0.00000
    567       7.0658      0.00000
    568       7.0764      0.00000
    569       7.1269      0.00000
    570       7.1397      0.00000
    571       7.1518      0.00000
    572       7.2184      0.00000
    573       7.2835      0.00000
    574       7.3627      0.00000
    575       7.3891      0.00000
    576       7.4858      0.00000
    577       7.5076      0.00000
    578       7.5141      0.00000
    579       7.8687      0.00000
    580       8.2635      0.00000
    581       8.3239      0.00000
    582       8.3340      0.00000
    583       8.3522      0.00000
    584       8.3691      0.00000
    585       8.4026      0.00000
    586       8.4186      0.00000
    587       8.5013      0.00000
    588       8.5259      0.00000
    589       8.5297      0.00000
    590       8.5966      0.00000
    591       8.6338      0.00000
    592       8.7459      0.00000
    593       8.8239      0.00000
    594       8.8311      0.00000
    595       8.8392      0.00000
    596       8.9420      0.00000
    597       8.9802      0.00000
    598       9.0506      0.00000
    599       9.0624      0.00000
    600       9.1248      0.00000
    601       9.1502      0.00000
    602       9.1690      0.00000
    603       9.1901      0.00000
    604       9.2096      0.00000
    605       9.2278      0.00000
    606       9.2386      0.00000
    607       9.2472      0.00000
    608       9.2566      0.00000
    609       9.3102      0.00000
    610       9.3267      0.00000
    611       9.3414      0.00000
    612       9.3599      0.00000
    613       9.3705      0.00000
    614       9.3800      0.00000
    615       9.3878      0.00000
    616       9.4041      0.00000
    617       9.4331      0.00000
    618       9.4638      0.00000
    619       9.4692      0.00000
    620       9.5045      0.00000
    621       9.5450      0.00000
    622       9.5768      0.00000
    623       9.5974      0.00000
    624       9.6128      0.00000
    625       9.6427      0.00000
    626       9.6525      0.00000
    627       9.6807      0.00000
    628       9.6855      0.00000
    629       9.7046      0.00000
    630       9.7334      0.00000
    631       9.7410      0.00000
    632       9.7589      0.00000
    633       9.7599      0.00000
    634       9.7696      0.00000
    635       9.7735      0.00000
    636       9.7841      0.00000
    637       9.7998      0.00000
    638       9.8212      0.00000
    639       9.8369      0.00000
    640       9.8555      0.00000
    641       9.8963      0.00000
    642       9.9118      0.00000
    643       9.9177      0.00000
    644       9.9368      0.00000
    645       9.9613      0.00000
    646      10.0392      0.00000
    647      10.0694      0.00000
    648      10.0839      0.00000
    649      10.0938      0.00000
    650      10.1193      0.00000
    651      10.1613      0.00000
    652      10.1770      0.00000
    653      10.1863      0.00000
    654      10.2031      0.00000
    655      10.2258      0.00000
    656      10.2445      0.00000
    657      10.2860      0.00000
    658      10.3000      0.00000
    659      10.3159      0.00000
    660      10.3297      0.00000
    661      10.3346      0.00000
    662      10.3393      0.00000
    663      10.3409      0.00000
    664      10.3631      0.00000
    665      10.3885      0.00000
    666      10.4198      0.00000
    667      10.4820      0.00000
    668      10.5006      0.00000
    669      10.5241      0.00000
    670      10.5279      0.00000
    671      10.5400      0.00000
    672      10.5455      0.00000
    673      10.5520      0.00000
    674      10.5769      0.00000
    675      10.5916      0.00000
    676      10.5984      0.00000
    677      10.6290      0.00000
    678      10.6540      0.00000
    679      10.6640      0.00000
    680      10.6867      0.00000
    681      10.6922      0.00000
    682      10.7032      0.00000
    683      10.7281      0.00000
    684      10.7498      0.00000
    685      10.7974      0.00000
    686      10.8484      0.00000
    687      10.8785      0.00000
    688      10.8893      0.00000
    689      10.8984      0.00000
    690      10.9280      0.00000
    691      10.9371      0.00000
    692      10.9436      0.00000
    693      10.9498      0.00000
    694      10.9895      0.00000
    695      11.0017      0.00000
    696      11.0233      0.00000
    697      11.0322      0.00000
    698      11.0424      0.00000
    699      11.1292      0.00000
    700      11.1753      0.00000
    701      11.1841      0.00000
    702      11.1921      0.00000
    703      11.2044      0.00000
    704      11.2163      0.00000
    705      11.2295      0.00000
    706      11.2466      0.00000
    707      11.2806      0.00000
    708      11.3028      0.00000
    709      11.3602      0.00000
    710      11.3888      0.00000
    711      11.3986      0.00000
    712      11.4149      0.00000
    713      11.4270      0.00000
    714      11.4454      0.00000
    715      11.4716      0.00000
    716      11.4866      0.00000
    717      11.5156      0.00000
    718      11.5200      0.00000
    719      11.5400      0.00000
    720      11.5463      0.00000
    721      11.5585      0.00000
    722      11.6228      0.00000
    723      11.6441      0.00000
    724      11.6584      0.00000
    725      11.6882      0.00000
    726      11.6969      0.00000
    727      11.7088      0.00000
    728      11.7373      0.00000
    729      11.7947      0.00000
    730      11.8282      0.00000
    731      11.8401      0.00000
    732      11.8715      0.00000
    733      11.8780      0.00000
    734      11.8948      0.00000
    735      11.9079      0.00000
    736      11.9196      0.00000
    737      11.9569      0.00000
    738      11.9706      0.00000
    739      11.9787      0.00000
    740      11.9912      0.00000
    741      12.0023      0.00000
    742      12.0364      0.00000
    743      12.0413      0.00000
    744      12.0665      0.00000
    745      12.0871      0.00000
    746      12.1063      0.00000
    747      12.1404      0.00000
    748      12.1636      0.00000
    749      12.1827      0.00000
    750      12.1880      0.00000
    751      12.2195      0.00000
    752      12.2293      0.00000
    753      12.2746      0.00000
    754      12.2832      0.00000
    755      12.3050      0.00000
    756      12.3138      0.00000
    757      12.3410      0.00000
    758      12.3667      0.00000
    759      12.3936      0.00000
    760      12.4314      0.00000
    761      12.4611      0.00000
    762      12.4982      0.00000
    763      12.5414      0.00000
    764      12.5939      0.00000
    765      12.6216      0.00000
    766      12.6641      0.00000
    767      12.6724      0.00000
    768      12.7563      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
-14.259  -0.000  -0.014 -13.292  -0.000  -0.013   0.001  -0.002
 -0.000 -14.283  -0.003  -0.000 -13.313  -0.003  -0.001   0.002
 -0.014  -0.003 -14.290  -0.013  -0.003 -13.320   0.001  -0.001
-13.292  -0.000  -0.013 -12.388  -0.000  -0.012   0.001  -0.002
 -0.000 -13.313  -0.003  -0.000 -12.408  -0.003  -0.001   0.002
 -0.013  -0.003 -13.320  -0.012  -0.003 -12.414   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.607
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.607  13.705
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.257  -0.000  -0.014 -13.290  -0.000  -0.013   0.001  -0.002
 -0.000 -14.281  -0.004  -0.000 -13.312  -0.003  -0.001   0.002
 -0.014  -0.004 -14.289  -0.013  -0.003 -13.319   0.001  -0.001
-13.290  -0.000  -0.013 -12.387  -0.000  -0.012   0.001  -0.002
 -0.000 -13.312  -0.003  -0.000 -12.407  -0.003  -0.001   0.002
 -0.013  -0.003 -13.319  -0.012  -0.003 -12.413   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.705
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.831   0.079  -0.145  -0.838  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.079   2.593  -0.018  -0.082  -0.620   0.014  -0.052   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.145  -0.018   2.482   0.132   0.014  -0.515   0.034  -0.001  -0.011  -0.004  -0.011  -0.025   0.008
 -0.838  -0.082   0.132   0.853   0.085  -0.118  -0.047  -0.002  -0.008  -0.005  -0.011   0.004   0.015
 -0.082  -0.620   0.014   0.085   0.658  -0.009   0.058   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.515  -0.118  -0.009   0.561  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.052   0.034  -0.047   0.058  -0.038   0.283   0.014  -0.008   0.007  -0.002   0.001  -0.011
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.014   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.011  -0.008   0.004   0.011  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.005  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021   0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003  -0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.006   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001   0.000   0.003   0.002   0.000  -0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.006   0.000  -0.002  -0.006  -0.000   0.046   0.001   0.001   0.000  -0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   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  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -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   0.001   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.034   0.032   6.105
    2        0.040   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.032   6.105
    7        0.041   6.036   0.033   6.109
    8        0.040   6.034   0.031   6.105
    9        0.040   6.033   0.031   6.105
   10        0.040   6.034   0.032   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.036   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.104
   17        0.427   0.474   0.000   0.901
   18        0.425   0.468   0.000   0.893
   19        0.425   0.468   0.000   0.893
   20        0.426   0.469   0.000   0.895
   21        0.425   0.469   0.000   0.894
   22        0.425   0.469   0.000   0.894
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.893
   25        0.425   0.468   0.000   0.893
   26        0.425   0.470   0.000   0.895
   27        0.426   0.470   0.000   0.896
   28        0.425   0.468   0.000   0.893
   29        0.425   0.469   0.000   0.894
   30        0.424   0.467   0.000   0.892
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.692
   33        0.665   1.025   0.000   1.690
   34        0.665   1.025   0.000   1.689
   35        0.664   1.022   0.000   1.685
   36        0.665   1.025   0.000   1.689
   37        0.665   1.025   0.000   1.690
   38        0.665   1.026   0.000   1.692
   39        0.665   1.027   0.000   1.692
   40        0.665   1.028   0.000   1.694
   41        0.665   1.026   0.000   1.691
   42        0.665   1.026   0.000   1.692
   43        0.665   1.026   0.000   1.692
   44        0.668   1.033   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.026   0.000   1.690
   48        0.669   1.033   0.000   1.702
   49        0.670   1.032   0.000   1.702
   50        0.666   1.026   0.000   1.693
   51        0.666   1.025   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.668   1.031   0.000   1.699
   54        0.666   1.026   0.000   1.692
   55        0.667   1.027   0.000   1.694
   56        0.667   1.027   0.000   1.693
   57        0.666   1.026   0.000   1.692
   58        0.666   1.026   0.000   1.693
   59        0.667   1.027   0.000   1.694
   60        0.666   1.025   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.666   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.693
   64        0.670   1.030   0.000   1.700
   65        0.669   1.028   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.668   1.026   0.000   1.693
   68        0.668   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.668   1.025   0.000   1.693
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.695
   74        0.670   1.029   0.000   1.699
   75        0.668   1.026   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.668   1.026   0.000   1.694
   78        0.669   1.028   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.700   0.000   5.259
   81        1.558   3.697   0.000   5.254
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.696   0.000   5.254
   87        1.558   3.697   0.000   5.254
   88        1.558   3.696   0.000   5.254
   89        1.558   3.697   0.000   5.255
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.253
   92        1.558   3.696   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.697   0.000   5.255
   96        1.560   3.736   0.000   5.295
   97        1.560   3.731   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.728   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.559   3.727   0.000   5.286
  107        1.559   3.730   0.000   5.289
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.288
  110        1.558   3.728   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.559   3.705   0.000   5.265
  113        1.563   3.653   0.000   5.215
  114        1.559   3.701   0.000   5.259
  115        1.559   3.701   0.000   5.259
  116        1.559   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.701   0.000   5.260
  121        1.558   3.701   0.000   5.259
  122        1.559   3.703   0.000   5.261
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.702   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.701   0.000   5.260
  128        1.557   3.745   0.000   5.302
  129        1.557   3.743   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.746   0.000   5.303
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.557   3.750   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.746   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.557   3.747   0.000   5.304
  144        1.565   3.636   0.000   5.201
  145        1.561   3.691   0.000   5.252
  146        1.560   3.686   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.686   0.000   5.247
  150        1.560   3.686   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.246
  153        1.560   3.686   0.000   5.247
  154        1.561   3.686   0.000   5.247
  155        1.561   3.686   0.000   5.247
  156        1.560   3.685   0.000   5.246
  157        1.561   3.687   0.000   5.248
  158        1.560   3.685   0.000   5.245
  159        1.560   3.685   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.283
  162        1.563   3.723   0.000   5.286
  163        1.562   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.723   0.000   5.285
  166        1.562   3.724   0.000   5.286
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.722   0.000   5.285
  170        1.563   3.724   0.000   5.286
  171        1.563   3.723   0.000   5.285
  172        1.562   3.723   0.000   5.286
  173        1.562   3.723   0.000   5.286
  174        1.562   3.723   0.000   5.285
  175        1.562   3.723   0.000   5.285
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.693   0.000   5.254
  181        1.561   3.693   0.000   5.254
  182        1.561   3.693   0.000   5.254
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.256
  186        1.561   3.693   0.000   5.254
  187        1.561   3.694   0.000   5.254
  188        1.561   3.693   0.000   5.254
  189        1.560   3.692   0.000   5.252
  190        1.561   3.693   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.733   0.000   5.294
  193        1.561   3.732   0.000   5.292
  194        1.560   3.731   0.000   5.291
  195        1.561   3.732   0.000   5.292
  196        1.560   3.732   0.000   5.293
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.734   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.735   0.000   5.295
  202        1.561   3.732   0.000   5.293
  203        1.561   3.733   0.000   5.293
  204        1.561   3.733   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.732   0.000   5.293
  207        1.561   3.732   0.000   5.293
  208        0.444   0.676   5.759   6.880
--------------------------------------------------
tot        239.105 628.710   6.270 874.085



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.006   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.000   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081

    FORLOC:  cpu time      0.0418: real time      0.0422
    FORHF :  cpu time    195.8316: real time    198.2733
    FORNL :  cpu time      1.9352: real time      2.0118
    STRESS:  cpu time      5.9159: real time      6.0868
    FORCOR:  cpu time      3.6334: real time      3.6596
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14542.04189-13331.34882-14546.40116   335.58021  -207.50729   905.38627
  Hartree  8683.25019  9761.06361  8655.53048   205.85546  -165.33031   713.72278
  E(xc)   -3264.80121 -3260.74651 -3263.74951    -1.10363    -0.06722     0.19564
  Local   -9980.51416-12252.13368 -9926.56658  -539.08733   379.30211 -1616.14067
  n-local  -525.41898  -577.93152  -543.94801    14.78990     0.24402    -1.49207
  augment   650.42517   657.87682   652.81396    -3.42410    -0.09658    -0.61939
  Kinetic 19633.04310 19651.36285 19636.91298    -8.87190     4.73043    -1.76247
  Fock    -3086.30818 -3083.69907 -3086.85485    -0.64911    -0.89139     0.43620
  -------------------------------------------------------------------------------------
  Total     -35.14559   -38.33594   -25.04232     3.08950    10.38376    -0.27370
  in kB     -18.57939   -20.26594   -13.23839     1.63323     5.48928    -0.14469
  external pressure =      -17.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.370E+01 -.246E+02 0.289E+02   -.403E+01 0.242E+02 -.284E+02   0.241E+00 0.291E+00 -.339E+00
   0.180E+01 -.721E+01 0.183E+02   -.214E+01 0.690E+01 -.179E+02   0.249E+00 0.228E+00 -.293E+00
   -.102E+02 0.188E+02 0.336E+02   0.987E+01 -.189E+02 -.330E+02   0.276E+00 0.128E+00 -.418E+00
   0.374E+01 -.790E+01 0.284E+02   -.402E+01 0.758E+01 -.279E+02   0.203E+00 0.239E+00 -.362E+00
   0.552E+01 -.660E+01 0.298E+02   -.579E+01 0.634E+01 -.293E+02   0.198E+00 0.186E+00 -.390E+00
   0.594E+01 -.461E+01 0.236E+02   -.624E+01 0.433E+01 -.231E+02   0.217E+00 0.205E+00 -.354E+00
   0.795E+01 -.287E+01 0.271E+02   -.831E+01 0.261E+01 -.267E+02   0.266E+00 0.194E+00 -.353E+00
   0.547E+01 -.581E+01 0.270E+02   -.579E+01 0.552E+01 -.265E+02   0.236E+00 0.209E+00 -.362E+00
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   -.238E+01 0.752E+02 0.876E+02   0.233E+01 -.894E+02 -.107E+03   0.335E-01 0.115E+02 0.155E+02
   -.251E+01 0.705E+02 0.893E+02   0.197E+01 -.844E+02 -.108E+03   0.436E+00 0.113E+02 0.154E+02
   -.752E+01 0.667E+02 0.785E+02   0.731E+01 -.807E+02 -.976E+02   0.158E+00 0.114E+02 0.154E+02
   -.191E+01 0.749E+02 0.925E+02   0.176E+01 -.888E+02 -.112E+03   0.117E+00 0.113E+02 0.156E+02
   -.578E+00 0.734E+02 0.875E+02   0.513E-01 -.871E+02 -.107E+03   0.415E+00 0.111E+02 0.155E+02
   0.124E+02 0.696E+01 -.149E+03   -.176E+02 -.798E+01 0.174E+03   0.424E+01 0.803E+00 -.204E+02
   0.217E+02 -.159E+00 -.157E+03   -.279E+02 0.900E-01 0.182E+03   0.507E+01 0.381E-01 -.202E+02
   0.676E+01 0.139E+02 -.138E+03   -.122E+02 -.148E+02 0.163E+03   0.437E+01 0.673E+00 -.202E+02
   0.118E+02 0.114E+02 -.150E+03   -.174E+02 -.119E+02 0.175E+03   0.452E+01 0.410E+00 -.199E+02
   0.116E+02 0.896E+01 -.147E+03   -.167E+02 -.973E+01 0.172E+03   0.408E+01 0.601E+00 -.201E+02
   0.861E+01 0.653E+01 -.149E+03   -.130E+02 -.726E+01 0.174E+03   0.353E+01 0.588E+00 -.203E+02
   0.128E+02 0.925E+01 -.143E+03   -.177E+02 -.989E+01 0.168E+03   0.401E+01 0.516E+00 -.201E+02
   0.134E+02 0.110E+02 -.148E+03   -.186E+02 -.118E+02 0.173E+03   0.418E+01 0.639E+00 -.202E+02
   0.850E+00 -.149E+02 0.152E+03   0.424E+01 0.157E+02 -.177E+03   -.412E+01 -.608E+00 0.202E+02
   -.920E+01 -.867E+01 0.145E+03   0.141E+02 0.956E+01 -.170E+03   -.396E+01 -.716E+00 0.202E+02
   -.136E+02 -.280E+01 0.148E+03   0.191E+02 0.350E+01 -.173E+03   -.446E+01 -.549E+00 0.202E+02
   -.132E+02 -.939E+01 0.150E+03   0.187E+02 0.102E+02 -.175E+03   -.446E+01 -.622E+00 0.203E+02
   -.245E+02 -.199E+02 0.151E+03   0.286E+02 0.207E+02 -.176E+03   -.329E+01 -.676E+00 0.202E+02
   -.120E+02 -.803E+01 0.145E+03   0.170E+02 0.883E+01 -.169E+03   -.399E+01 -.630E+00 0.201E+02
   -.119E+02 -.655E+01 0.148E+03   0.170E+02 0.726E+01 -.172E+03   -.410E+01 -.568E+00 0.201E+02
   -.129E+02 -.971E+01 0.146E+03   0.180E+02 0.104E+02 -.171E+03   -.416E+01 -.553E+00 0.200E+02
   -.106E+03 0.390E+02 -.527E+01   0.126E+03 -.454E+02 0.873E+01   -.162E+02 0.522E+01 -.280E+01
   -.106E+03 0.401E+02 -.942E+01   0.126E+03 -.466E+02 0.129E+02   -.162E+02 0.534E+01 -.280E+01
   -.715E+02 0.119E+03 0.406E+02   0.937E+02 -.125E+03 -.369E+02   -.180E+02 0.480E+01 -.307E+01
   -.109E+03 0.440E+02 -.640E+01   0.129E+03 -.508E+02 0.100E+02   -.162E+02 0.559E+01 -.292E+01
   -.108E+03 0.420E+02 -.433E+01   0.128E+03 -.485E+02 0.760E+01   -.163E+02 0.529E+01 -.263E+01
   -.108E+03 0.428E+02 -.820E+01   0.128E+03 -.494E+02 0.116E+02   -.163E+02 0.539E+01 -.277E+01
   -.110E+03 0.455E+02 -.479E+01   0.130E+03 -.524E+02 0.810E+01   -.167E+02 0.565E+01 -.267E+01
   -.107E+03 0.433E+02 -.661E+01   0.127E+03 -.500E+02 0.985E+01   -.163E+02 0.542E+01 -.261E+01
   0.115E+03 -.455E+02 0.221E+02   -.135E+03 0.517E+02 -.256E+02   0.162E+02 -.503E+01 0.279E+01
   0.109E+03 -.354E+02 0.381E+01   -.129E+03 0.416E+02 -.725E+01   0.161E+02 -.503E+01 0.278E+01
   0.108E+03 -.399E+02 0.677E+01   -.128E+03 0.465E+02 -.100E+02   0.163E+02 -.534E+01 0.263E+01
   0.108E+03 -.429E+02 0.525E+01   -.128E+03 0.492E+02 -.868E+01   0.162E+02 -.514E+01 0.277E+01
   0.106E+03 -.456E+02 0.907E+01   -.126E+03 0.522E+02 -.124E+02   0.163E+02 -.542E+01 0.271E+01
   0.105E+03 -.396E+02 0.150E+01   -.124E+03 0.464E+02 -.523E+01   0.161E+02 -.551E+01 0.300E+01
   0.107E+03 -.408E+02 0.560E+01   -.128E+03 0.474E+02 -.887E+01   0.163E+02 -.530E+01 0.264E+01
   0.106E+03 -.468E+02 0.497E+01   -.126E+03 0.534E+02 -.853E+01   0.162E+02 -.535E+01 0.286E+01
   -.680E+02 -.578E+02 0.738E+02   0.822E+02 0.640E+02 -.873E+02   -.114E+02 -.503E+01 0.110E+02
   -.730E+02 -.483E+02 0.730E+02   0.868E+02 0.548E+02 -.866E+02   -.112E+02 -.530E+01 0.110E+02
   -.716E+02 -.339E+02 0.711E+02   0.853E+02 0.410E+02 -.847E+02   -.111E+02 -.571E+01 0.110E+02
   -.751E+02 -.483E+02 0.795E+02   0.889E+02 0.550E+02 -.930E+02   -.111E+02 -.544E+01 0.109E+02
   -.760E+02 -.522E+02 0.741E+02   0.896E+02 0.586E+02 -.875E+02   -.110E+02 -.516E+01 0.108E+02
   -.749E+02 -.464E+02 0.742E+02   0.888E+02 0.530E+02 -.879E+02   -.113E+02 -.530E+01 0.111E+02
   -.733E+02 -.444E+02 0.733E+02   0.871E+02 0.509E+02 -.867E+02   -.113E+02 -.524E+01 0.108E+02
   -.733E+02 -.485E+02 0.763E+02   0.872E+02 0.552E+02 -.897E+02   -.112E+02 -.543E+01 0.109E+02
   0.763E+02 0.456E+02 -.734E+02   -.902E+02 -.521E+02 0.871E+02   0.113E+02 0.520E+01 -.111E+02
   0.878E+02 0.477E+02 -.764E+02   -.101E+03 -.543E+02 0.889E+02   0.111E+02 0.534E+01 -.102E+02
   0.734E+02 0.512E+02 -.722E+02   -.873E+02 -.578E+02 0.857E+02   0.112E+02 0.541E+01 -.109E+02
   0.730E+02 0.500E+02 -.747E+02   -.867E+02 -.568E+02 0.883E+02   0.111E+02 0.557E+01 -.110E+02
   0.732E+02 0.465E+02 -.753E+02   -.871E+02 -.531E+02 0.888E+02   0.112E+02 0.533E+01 -.110E+02
   0.617E+02 0.438E+02 -.809E+02   -.762E+02 -.501E+02 0.945E+02   0.117E+02 0.504E+01 -.110E+02
   0.739E+02 0.484E+02 -.742E+02   -.877E+02 -.548E+02 0.877E+02   0.112E+02 0.525E+01 -.109E+02
   0.743E+02 0.474E+02 -.755E+02   -.882E+02 -.540E+02 0.891E+02   0.113E+02 0.535E+01 -.110E+02
   -.282E+02 -.227E+02 -.113E+02   0.277E+02 0.219E+02 0.107E+02   0.544E+00 0.765E+00 0.666E+00
 -----------------------------------------------------------------------------------------------
   0.569E+00 -.195E+01 0.283E+01   -.558E-12 -.696E-12 0.639E-13   -.642E+00 0.161E+01 -.252E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59768      2.65525      4.96897        -0.003709      0.000144     -0.004275
      1.61394     -1.00633     11.87238        -0.002509      0.001598     -0.001815
      1.80948     10.15982      4.97162        -0.000946      0.001007     -0.004307
     -0.17921      6.50737     11.86841        -0.003052     -0.000466     -0.003575
     10.92995      2.64466      4.97950        -0.003367     -0.001105     -0.002908
      8.94815     -1.00412     11.85506        -0.003316     -0.000600     -0.003369
      9.13330     10.14784      4.98674        -0.003607     -0.000345     -0.001677
      7.14055      6.51385     11.84236        -0.003891     -0.000490     -0.002437
     -0.06158      1.22938      1.89187         0.003121     -0.000217      0.002816
     -2.03858     -2.43980      8.79189         0.004637      0.000351      0.000269
     -1.87402      8.72795      1.89173         0.004311      0.000741      0.002813
     -3.84911      5.09182      8.78367         0.003100      0.000499      0.003347
      7.26072      1.22231      1.91203         0.003356     -0.001329      0.002411
      5.29189     -2.42087      8.78008         0.004293      0.000327      0.003631
      5.46724      8.74004      1.89730         0.003678      0.000279      0.001250
      3.46942      5.08479      8.78470         0.002692     -0.000396      0.003475
      1.86430     -5.25145     12.33785         0.008734      0.007996     -0.007996
      2.03395      5.94570      5.46950         0.008195      0.009870      0.001115
      0.05532      2.29508     12.33848         0.013519      0.002565     -0.006191
     11.19342     -1.59455      5.45836         0.014838      0.001323     -0.002660
      9.17655     -5.23520     12.33593         0.012237      0.002001     -0.005242
      9.36168      5.93492      5.46086         0.010550      0.009914      0.003151
      7.38106      2.28290     12.34227         0.010703      0.003586     -0.000229
     -0.29898      5.44992      1.42003        -0.010741     -0.002154     -0.004523
     -2.27950      1.81239      8.29618        -0.008329     -0.004254      0.007749
     -2.11688     12.96170      1.40523        -0.022523     -0.017412     -0.013773
     -4.09219      9.29671      8.30119        -0.015815     -0.005061      0.008365
      7.02046      5.44460      1.42654        -0.010920      0.000285     -0.001479
      5.03922      1.78504      8.30459        -0.009931     -0.001188      0.013180
      5.22831     12.96333      1.41724        -0.003826     -0.011216     -0.002443
      3.23132      9.33174      8.28702        -0.007068     -0.007838      0.003371
      3.82964      5.40581      1.16551         0.027774      0.006600     -0.008799
      1.83689      1.75918      8.06668         0.012127      0.011575      0.025250
      2.02586     12.90969      1.17673         0.045154     -0.028012     -0.009339
      0.02997      9.29089      8.02880         0.025574     -0.012101      0.010998
     11.15628      5.39161      1.17468         0.017382     -0.000530      0.002468
      9.18496      1.74495      8.06138         0.027957     -0.005084      0.027833
      9.34922     12.91597      1.16350         0.008746     -0.012202     -0.000430
      7.36548      9.24859      8.06372         0.026879     -0.004383      0.016106
     -0.27476     -1.52131      5.71618        -0.049138      0.000887     -0.001542
     -2.27837     -5.16761     12.56411        -0.040050      0.012762     -0.021781
     -2.09684      5.98363      5.70700        -0.024933      0.020130      0.009804
     -4.07420      2.34038     12.58282        -0.022677     -0.001991     -0.010288
      7.11105     -1.53867      5.71578         0.025277     -0.010092      0.000915
      5.05090     -5.18497     12.59016        -0.001655     -0.009327     -0.020723
      5.22682      5.98757      5.71418        -0.016464      0.010875      0.005545
      3.24897      2.34312     12.58300        -0.023625      0.012789     -0.002373
      3.77648      2.43261      1.04498         0.012795      0.038032     -0.015420
      1.75223     -1.21674      8.02742        -0.020039      0.019610      0.042218
      1.97515      9.92984      1.07493         0.014160      0.001812     -0.017905
     -0.02109      6.30206      7.95599         0.005251      0.009052      0.002093
     11.10416      2.40591      1.07813         0.015934      0.022059      0.002688
      9.17267     -1.23852      7.96866         0.016481      0.011021      0.011863
      9.30027      9.92906      1.07459         0.010034      0.006865     -0.013115
      7.31518      6.26953      7.95596         0.004446      0.018828      0.007057
     -0.23029      1.46034      5.80789        -0.031562     -0.005386      0.009113
     -2.22272     -2.18691     12.67690        -0.011440     -0.004084     -0.003075
     -2.06118      8.96480      5.79558        -0.022528     -0.027867      0.009227
     -4.02615      5.31835     12.68524        -0.013666     -0.038088     -0.025434
      7.08935      1.44713      5.81687         0.001442     -0.008852      0.005703
      5.10082     -2.20075     12.69100        -0.009297     -0.012868      0.001598
      5.28997      8.97364      5.80506        -0.003156     -0.014965     -0.001649
      3.29646      5.32858     12.67437        -0.012767     -0.019307     -0.001885
      3.62402     -0.17971      2.70028         0.000735      0.010003     -0.002217
      1.63203     -3.84979      9.62917        -0.007710     -0.006571      0.034678
      1.83135      7.32099      2.74295         0.001191     -0.012018      0.010256
     -0.15361      3.69511      9.62189         0.003815      0.001022      0.028821
     10.95702     -0.20384      2.74356         0.007893     -0.008898      0.010510
      8.97503     -3.85138      9.62328         0.022429     -0.018240      0.022514
      9.15598      7.31679      2.74272         0.004415     -0.005771      0.014388
      7.17273      3.65805      9.62456         0.014208      0.005827      0.031076
     -0.09161      4.06811      4.13970        -0.009674      0.021818     -0.016335
     -2.07585      0.42420     11.01135        -0.010237      0.016333      0.008980
     -1.92473     11.55308      4.11798        -0.030406     -0.023617     -0.037232
     -3.87953      7.92804     11.01780        -0.005754      0.005175     -0.020364
      7.22471      4.06153      4.14731        -0.001412      0.025250     -0.031170
      5.24903      0.41108     11.02472        -0.024217      0.023783      0.015642
      5.48977     11.57431      4.12571        -0.003226      0.002861     -0.032695
      3.44548      7.93776     11.00642         0.003356     -0.000460     -0.008961
     -1.79494     -1.97882      5.84358         0.030670      0.006130     -0.003329
     -3.80248     -5.61857     12.70505         0.020267      0.002606      0.000177
     -3.62317      5.53951      5.84288         0.011817     -0.002247      0.000950
     -5.60073      1.89719     12.72065         0.012169     -0.003200     -0.000629
      5.61189     -2.05435      5.87513        -0.019977     -0.005813      0.001156
      3.52847     -5.64140     12.72753         0.003719     -0.002945      0.000650
      3.69916      5.54870      5.85569         0.009420      0.001190     -0.000209
      1.72213      1.89999     12.71879         0.011041      0.000813     -0.000463
      5.35738      5.84722      1.03382        -0.016097     -0.001963      0.001323
      3.37090      2.17262      7.93055        -0.010617      0.001749     -0.002086
      3.55577     13.34495      1.04607        -0.028310     -0.000163      0.000700
      1.56290      9.71549      7.89520        -0.017778      0.001183     -0.000392
     12.68260      5.83784      1.03985        -0.008579     -0.000187     -0.001543
     10.70482      2.20919      7.91214        -0.017022     -0.003269      0.001509
     10.87248     13.36576      1.01763         0.003866      0.000983      0.001067
      8.89156      9.69230      7.92797        -0.009968     -0.000059     -0.001551
      3.90146      1.37497      2.26311        -0.001461     -0.025524      0.018895
      1.82726     -2.25884      9.26813         0.000107      0.020129     -0.015788
      2.09840      8.88528      2.31264         0.001281      0.003193     -0.000565
      0.09611      5.26772      9.20587         0.000266      0.008637     -0.000334
     11.22306      1.36364      2.31942         0.001084     -0.002747      0.000847
      9.27985     -2.29021      9.20241         0.004415      0.010117     -0.005734
      9.41722      8.88320      2.31280         0.003256     -0.003003      0.005665
      7.44348      5.22057      9.18957         0.000100     -0.005320      0.002788
     -0.34733      2.50103      4.56584         0.001124     -0.006775      0.002516
     -2.34453     -1.14029     11.44044        -0.001170     -0.004147     -0.000342
     -2.22583      9.99500      4.54797        -0.001438      0.022178     -0.008628
     -4.16062      6.36826     11.45344        -0.004907     -0.002588      0.002852
      6.96652      2.49581      4.58000        -0.002652     -0.014724      0.006440
      4.97564     -1.15202     11.45644        -0.003165     -0.001896     -0.004126
      5.19388     10.01592      4.56128        -0.000703     -0.003558     -0.001055
      3.17914      6.36997     11.43131        -0.002075      0.004433     -0.004342
      5.03998      2.35759      0.09232        -0.018783      0.002419      0.025690
      3.05458     -1.31961      7.12822         0.020501     -0.003483     -0.008683
      3.23523      9.85871      0.11157        -0.018149      0.002849      0.025281
      1.24066      6.21690      6.99660        -0.005686      0.004884      0.012503
     12.36251      2.32014      0.11356        -0.017612     -0.000025      0.020894
     10.42400     -1.32872      6.99786        -0.006413      0.001768      0.013096
     10.56040      9.84367      0.11370        -0.013602      0.001389      0.018212
      8.57091      6.19903      6.98900        -0.003862     -0.004025      0.010313
     -1.49240      1.54500      6.76666         0.023102      0.001820     -0.022207
     -3.47686     -2.11086     13.64725         0.011042     -0.002599     -0.016625
     -3.31240      9.03010      6.76931         0.021038     -0.003175     -0.024728
     -5.28831      5.37983     13.64314        -0.001751      0.001881     -0.002909
      5.82546      1.51792      6.77438         0.017701     -0.007391     -0.026303
      3.84650     -2.12372     13.65949         0.010323     -0.004731     -0.017120
      4.02413      9.06704      6.75798         0.012013      0.001802     -0.014745
      2.03577      5.41252     13.63507         0.007028     -0.003193     -0.010450
      4.85773     -1.07445      2.12105        -0.025783      0.028770      0.023839
      2.87528     -4.67239      8.96418        -0.003050      0.006362      0.004329
      3.05779      6.45048      2.11363        -0.012972      0.011735      0.010600
      1.08307      2.84517      8.98535         0.004318     -0.003711     -0.006684
     12.18256     -1.07479      2.11401        -0.013534      0.013570      0.013902
     10.19532     -4.74368      9.01297        -0.012742      0.008531      0.009792
     10.38295      6.44267      2.11740        -0.010305      0.008499      0.010819
      8.40351      2.78035      9.01311        -0.002085     -0.002365      0.000978
     -1.32497      4.93297      4.76426         0.018493     -0.020021     -0.017485
     -3.30643      1.29222     11.63522         0.011553     -0.007645     -0.007398
     -3.09647     12.46983      4.77628         0.018030     -0.009391     -0.017482
     -5.10253      8.82122     11.62263         0.013460     -0.009103     -0.008360
      5.99518      4.93392      4.77066         0.018853     -0.019685     -0.011828
      4.02310      1.29312     11.64140         0.026300     -0.025653     -0.022615
      4.30035     12.48720      4.75178        -0.006800      0.004626      0.003952
      2.22318      8.80885     11.64039        -0.006710      0.006992      0.006416
      3.69130     -0.16040      4.30160         0.000667      0.004928     -0.003235
      1.74158     -3.92447     11.22182        -0.002422      0.001665     -0.022900
      1.92149      7.27389      4.34135        -0.000588      0.006956     -0.013873
     -0.06321      3.63197     11.22033        -0.002597      0.011088     -0.024348
     11.04747     -0.25950      4.34171        -0.001612      0.008103     -0.013049
      9.04426     -3.89716     11.22313        -0.006485      0.007399     -0.022286
      9.24598      7.26985      4.34129        -0.002157      0.004511     -0.012311
      7.25342      3.61717     11.22372        -0.003280      0.005019     -0.022865
     -0.17685      4.11647      2.54049         0.004463     -0.008322      0.022943
     -2.15992      0.47599      9.41369         0.002057      0.001938     -0.003311
     -2.02689     11.62355      2.52273         0.003839     -0.005196      0.029363
     -3.95976      7.96198      9.41843        -0.000362     -0.005161      0.020327
      7.13279      4.11012      2.54795         0.002144     -0.012445      0.030323
      5.16703      0.45384      9.42651        -0.000678     -0.002600     -0.007119
      5.38834     11.62258      2.52715         0.002833     -0.009529      0.022009
      3.35159      7.99691      9.40877         0.000985     -0.005764      0.008443
      3.66934      3.89718      1.74638        -0.000792     -0.027917     -0.006015
      1.63418      0.26800      8.68600         0.000596     -0.021061     -0.011321
      1.86318     11.40149      1.76235         0.000484      0.008628     -0.004416
     -0.13931      7.78421      8.62096        -0.000416      0.004719     -0.004723
     11.00112      3.88177      1.75867        -0.000399     -0.015518     -0.002729
      9.06696      0.23457      8.65335        -0.000043     -0.005157     -0.013269
      9.19858     11.40664      1.74959         0.001808     -0.002832     -0.002035
      7.20853      7.73906      8.64844         0.000961     -0.011730     -0.007635
     -0.12245     -0.01427      5.12697         0.003385      0.012412      0.000368
     -2.12462     -3.65624     11.98104         0.001534     -0.004937      0.006078
     -1.93794      7.49037      5.11709        -0.002253      0.011881      0.007343
     -3.90964      3.84765     11.99544        -0.002766      0.029887      0.009795
      7.20342     -0.02445      5.13010         0.002378      0.013900      0.006101
      5.20196     -3.67466     12.00688        -0.000283      0.007572      0.004193
      5.38769      7.49589      5.12798        -0.001323      0.000602      0.006124
      3.40386      3.85204     11.99626         0.000378      0.012304      0.003998
      1.31292      4.53901      4.73239        -0.009781     -0.010386     -0.007508
     -0.66947      0.88927     11.60399        -0.008632     -0.009331     -0.005374
     -0.48575     11.95536      4.68255         0.018697      0.003776      0.009259
     -2.46851      8.37735     11.61259        -0.002899     -0.010008     -0.001980
      8.63524      4.52906      4.72823        -0.012206     -0.015848     -0.005197
      6.65934      0.87231     11.61181        -0.004317     -0.011903     -0.005189
      6.90525     12.01880      4.71408         0.002040     -0.004098      0.000363
      4.85694      8.39592     11.59305        -0.005616     -0.008015     -0.001013
      2.21938     -0.66440      2.12116         0.017809      0.020087      0.011376
      0.23299     -4.33527      9.03681         0.008828      0.007718      0.004651
      0.42113      6.85671      2.15799         0.008454      0.013197      0.003284
     -1.55757      3.21988      9.03221        -0.002867      0.004668     -0.002046
      9.54696     -0.66413      2.15511         0.002634      0.007383      0.001938
      7.56531     -4.29830      9.02145        -0.005247      0.004082     -0.002285
      7.74528      6.85131      2.16082         0.003931      0.007132      0.001324
      5.76585      3.19431      9.03348        -0.008847     -0.003480     -0.007888
      1.16708      1.76460      6.58179         0.000233      0.006712     -0.010585
     -0.82018     -1.87824     13.44213         0.000382      0.003978      0.002229
     -0.66086      9.30353      6.55152         0.002939      0.004403     -0.002636
     -2.62774      5.63157     13.45556         0.006871      0.008180      0.006602
      8.48833      1.75476      6.58893        -0.020389     -0.004278     -0.020157
      6.50464     -1.89246     13.45331        -0.001232      0.003124     -0.002904
      6.68574      9.27187      6.58422        -0.010460      0.002059     -0.015834
      4.69363      5.63743     13.44440         0.005054      0.003581      0.004952
      2.37420      2.12441      0.28323         0.014508     -0.004567      0.021821
      0.38835     -1.53153      7.20315         0.010022      0.000759      0.006256
      0.57660      9.61951      0.30451         0.008802     -0.002939      0.012334
     -1.41570      5.97155      7.18648         0.002900     -0.001568      0.002972
      9.70364      2.09795      0.31091         0.000251     -0.002455      0.007168
      7.78075     -1.53794      7.19639        -0.014322     -0.006834     -0.019051
      7.89952      9.62481      0.30497         0.007329     -0.003110      0.008986
      5.91236      5.96385      7.19223        -0.001748     -0.006425     -0.002936
      3.85208     -1.57968      5.47802         0.009985      0.001482      0.003034
 -----------------------------------------------------------------------------------
    total drift:                               -0.030518     -0.080567     -0.042446


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.01586080 eV

  energy  without entropy=    -2091.01586080  energy(sigma->0) =    -2091.01586080

 d Force =-0.2755901E-04[-0.124E-02, 0.118E-02]  d Energy =-0.6379100E-04 0.362E-04
 d Force = 0.7881967E+01[ 0.788E+01, 0.789E+01]  d Ewald  = 0.7881967E+01 0.165E-06


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


    POTLOK:  cpu time      3.9124: real time      3.9345


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.447E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3104
 eigenvalue spectrum of G is  0.3104


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


    WAVPRE:  cpu time      0.0205: real time      0.0769
    FEWALD:  cpu time      0.0136: real time      0.0137
    ORTHCH:  cpu time      0.7279: real time      0.7326
    POTLOK:  cpu time      2.9308: real time      2.9466
    EDDIAG:  cpu time    108.7651: real time    109.7598
    CHARGE:  cpu time      0.2518: real time      0.2539
 writing wavefunctions
     LOOP+:  cpu time   3043.8469: real time   3105.7275


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




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


    POTLOK:  cpu time      0.2612: real time      0.2961
    SETDIJ:  cpu time      2.7015: real time      2.7166
    TRIAL :  cpu time     96.1432: real time     96.9972
    CORREC:  cpu time    127.5528: real time    128.5421
    CHARGE:  cpu time      0.2546: real time      0.2561
    --------------------------------------------
      LOOP:  cpu time    226.9255: real time    228.8203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6930209E-02  (-0.6061765E-02)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9864539 magnetization       3.5543150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42418.38439633
  -Hartree energ DENC   =    -27100.26206180
  -exchange      EXHF   =      4806.00017855
  -V(xc)+E(xc)   XCENC  =      1971.02556012
  PAW double counting   =    319011.30006111  -318133.97423881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.49175216
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.00893022 eV

  energy without entropy =    -2091.00893022  energy(sigma->0) =    -2091.00893022
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2332: real time      0.2345
    SETDIJ:  cpu time      2.9680: real time      2.9861
    TRIAL :  cpu time    102.1835: real time    103.0173
    CORREC:  cpu time    140.7549: real time    144.4377
    CHARGE:  cpu time      3.4687: real time      3.6470
    --------------------------------------------
      LOOP:  cpu time    249.6098: real time    254.3268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6060656E-02  (-0.1094027E-02)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9861418 magnetization       3.5545445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42418.38439633
  -Hartree energ DENC   =    -27100.86877583
  -exchange      EXHF   =      4806.02238704
  -V(xc)+E(xc)   XCENC  =      1971.03719240
  PAW double counting   =    319027.98428681  -318150.65411967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.92928439
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01499088 eV

  energy without entropy =    -2091.01499088  energy(sigma->0) =    -2091.01499088
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2566: real time      0.2584
    SETDIJ:  cpu time      2.7041: real time      2.7206
    TRIAL :  cpu time     94.7415: real time     97.0121
    CORREC:  cpu time     95.9909: real time    101.1271
    CHARGE:  cpu time      0.2547: real time      0.2560
    --------------------------------------------
      LOOP:  cpu time    193.9883: real time    201.4272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094019E-02  (-0.2068184E-03)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9862725 magnetization       3.5545386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42418.38439633
  -Hartree energ DENC   =    -27100.73914709
  -exchange      EXHF   =      4806.00802463
  -V(xc)+E(xc)   XCENC  =      1971.02928754
  PAW double counting   =    319020.26078716  -318142.93334227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.03501763
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01608490 eV

  energy without entropy =    -2091.01608490  energy(sigma->0) =    -2091.01608490
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2278: real time      0.2293
    SETDIJ:  cpu time      2.6981: real time      2.7133
    TRIAL :  cpu time    101.0414: real time    105.1915
    CORREC:  cpu time    137.7462: real time    140.3297
    CHARGE:  cpu time      3.5267: real time      3.5452
    --------------------------------------------
      LOOP:  cpu time    245.2414: real time    252.0230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2068337E-03  (-0.4354636E-04)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9865136 magnetization       3.5545820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42418.38439633
  -Hartree energ DENC   =    -27100.72398407
  -exchange      EXHF   =      4806.01170356
  -V(xc)+E(xc)   XCENC  =      1971.03006299
  PAW double counting   =    319018.34211505  -318141.00998954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.05952249
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01629173 eV

  energy without entropy =    -2091.01629173  energy(sigma->0) =    -2091.01629173
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2574: real time      0.2589
    SETDIJ:  cpu time      2.9557: real time      2.9729
    TRIAL :  cpu time     98.9526: real time    103.0898
    CORREC:  cpu time    130.3494: real time    133.1362
    CHARGE:  cpu time      3.5654: real time      3.5842
    --------------------------------------------
      LOOP:  cpu time    236.1383: real time    243.1030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4353678E-04  (-0.1486753E-04)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9866045 magnetization       3.5546240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42418.38439633
  -Hartree energ DENC   =    -27100.73821121
  -exchange      EXHF   =      4806.01606092
  -V(xc)+E(xc)   XCENC  =      1971.03170324
  PAW double counting   =    319028.38830831  -318151.05601006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.05150924
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01633527 eV

  energy without entropy =    -2091.01633527  energy(sigma->0) =    -2091.01633527
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      1.7429: real time      1.7531
    SETDIJ:  cpu time      2.7009: real time      2.7159
    TRIAL :  cpu time    140.6077: real time    143.0125
    CORREC:  cpu time    100.2113: real time    101.5435
    CHARGE:  cpu time      0.2546: real time      0.2560
    --------------------------------------------
      LOOP:  cpu time    245.5953: real time    249.3719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484587E-04  (-0.5519483E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9865642 magnetization       3.5546398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42418.38439633
  -Hartree energ DENC   =    -27100.73219291
  -exchange      EXHF   =      4806.01696502
  -V(xc)+E(xc)   XCENC  =      1971.03188606
  PAW double counting   =    319038.46923062  -318161.13740310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.05815856
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01635012 eV

  energy without entropy =    -2091.01635012  energy(sigma->0) =    -2091.01635012
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2290: real time      0.2304
    SETDIJ:  cpu time      2.7018: real time      2.7160
    TRIAL :  cpu time     94.7009: real time     96.7278
    CORREC:  cpu time     90.3868: real time     91.0434
    CHARGE:  cpu time      0.2531: real time      0.2544
    --------------------------------------------
      LOOP:  cpu time    188.2734: real time    190.9758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5515204E-05  (-0.2235768E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9865298 magnetization       3.5546398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42418.38439633
  -Hartree energ DENC   =    -27100.72144321
  -exchange      EXHF   =      4806.01650527
  -V(xc)+E(xc)   XCENC  =      1971.03150793
  PAW double counting   =    319043.72462920  -318166.39270339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.06817420
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01635563 eV

  energy without entropy =    -2091.01635563  energy(sigma->0) =    -2091.01635563
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2303: real time      0.2316
    SETDIJ:  cpu time      2.6994: real time      2.7133
    TRIAL :  cpu time    112.8398: real time    115.9345
    CORREC:  cpu time    139.0082: real time    142.7762
    CHARGE:  cpu time      3.4766: real time      3.4960
    --------------------------------------------
      LOOP:  cpu time    258.2551: real time    265.1652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2235587E-05  (-0.8721634E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9865423 magnetization       3.5546433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42418.38439633
  -Hartree energ DENC   =    -27100.71577086
  -exchange      EXHF   =      4806.01627910
  -V(xc)+E(xc)   XCENC  =      1971.03130127
  PAW double counting   =    319043.83660383  -318166.50451280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.07358117
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01635787 eV

  energy without entropy =    -2091.01635787  energy(sigma->0) =    -2091.01635787
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2257: real time      0.2271
    SETDIJ:  cpu time      2.6944: real time      2.7089
    TRIAL :  cpu time     88.5310: real time     89.9980
    CORREC:  cpu time    129.2692: real time    131.2947
    EDDIAG:  cpu time     85.7837: real time     86.8178
    CHARGE:  cpu time      0.2934: real time      0.2953
    --------------------------------------------
      LOOP:  cpu time    306.8369: real time    311.3850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8719180E-06  (-0.3390613E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9865638 magnetization       3.5546475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42418.38439633
  -Hartree energ DENC   =    -27100.71370483
  -exchange      EXHF   =      4806.01637832
  -V(xc)+E(xc)   XCENC  =      1971.03126470
  PAW double counting   =    319042.19381430  -318164.86189165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.07545143
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01635874 eV

  energy without entropy =    -2091.01635874  energy(sigma->0) =    -2091.01635874
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8109


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2229       2  -5.2031       3  -5.1608       4  -5.2160       5  -5.2404
       6  -5.2375       7  -5.1979       8  -5.2368       9  -5.2443      10  -5.2284
      11  -5.2332      12  -5.2196      13  -5.2520      14  -5.1672      15  -5.2312
      16  -5.2408      17 -70.7572      18 -70.8208      19 -70.8213      20 -70.7972
      21 -70.8165      22 -70.8118      23 -70.8067      24 -70.8279      25 -70.8122
      26 -70.8128      27 -70.7989      28 -70.8205      29 -70.7995      30 -70.8337
      31 -70.8393      32 -82.0625      33 -82.0612      34 -82.0768      35 -82.0782
      36 -82.0694      37 -82.0639      38 -82.0502      39 -82.0513      40 -82.0513
      41 -82.0644      42 -82.0546      43 -82.0523      44 -81.9731      45 -82.0586
      46 -82.0658      47 -82.0617      48 -82.0039      49 -81.9995      50 -82.0502
      51 -82.0569      52 -82.0586      53 -82.0202      54 -82.0457      55 -82.0468
      56 -82.0422      57 -82.0636      58 -82.0559      59 -82.0476      60 -82.0536
      61 -82.0437      62 -82.0541      63 -82.0526      64 -81.6932      65 -81.6870
      66 -81.7140      67 -81.7191      68 -81.7101      69 -81.7184      70 -81.7180
      71 -81.7082      72 -81.7120      73 -81.6978      74 -81.7101      75 -81.7187
      76 -81.7207      77 -81.7048      78 -81.7020      79 -81.7128      80 -63.4528
      81 -63.4903      82 -63.4823      83 -63.4814      84 -63.4736      85 -63.4919
      86 -63.4883      87 -63.4826      88 -63.4958      89 -63.4737      90 -63.4960
      91 -63.4764      92 -63.4920      93 -63.4823      94 -63.4783      95 -63.4741
      96 -64.2862      97 -64.2948      98 -64.3064      99 -64.3078     100 -64.3077
     101 -64.3108     102 -64.3065     103 -64.3093     104 -64.3033     105 -64.3042
     106 -64.3292     107 -64.3109     108 -64.3078     109 -64.2997     110 -64.3169
     111 -64.3104     112 -63.3806     113 -63.4350     114 -63.3970     115 -63.3958
     116 -63.4051     117 -63.3948     118 -63.3845     119 -63.3955     120 -63.3914
     121 -63.4068     122 -63.3957     123 -63.3868     124 -63.3893     125 -63.3863
     126 -63.3902     127 -63.3983     128 -64.2258     129 -64.2029     130 -64.2058
     131 -64.2040     132 -64.1904     133 -64.1929     134 -64.2050     135 -64.1975
     136 -64.1987     137 -64.1877     138 -64.2291     139 -64.2105     140 -64.2034
     141 -64.1960     142 -64.1775     143 -64.1946     144 -63.2851     145 -63.1386
     146 -63.1717     147 -63.1814     148 -63.1718     149 -63.1660     150 -63.1717
     151 -63.1675     152 -63.1781     153 -63.1584     154 -63.2022     155 -63.1724
     156 -63.1761     157 -63.1538     158 -63.1818     159 -63.1693     160 -64.1946
     161 -64.2118     162 -64.1972     163 -64.1909     164 -64.2040     165 -64.2012
     166 -64.1840     167 -64.1945     168 -64.1929     169 -64.2042     170 -64.1928
     171 -64.1928     172 -64.1911     173 -64.1906     174 -64.1974     175 -64.1982
     176 -63.1637     177 -63.1545     178 -63.2855     179 -63.1752     180 -63.1657
     181 -63.1588     182 -63.1611     183 -63.1632     184 -63.1981     185 -63.1609
     186 -63.1675     187 -63.1673     188 -63.1618     189 -63.1697     190 -63.1640
     191 -63.1560     192 -64.2747     193 -64.2938     194 -64.2748     195 -64.2904
     196 -64.2863     197 -64.2722     198 -64.2768     199 -64.2768     200 -64.2790
     201 -64.2979     202 -64.2770     203 -64.2721     204 -64.2794     205 -64.2501
     206 -64.2735     207 -64.2785     208 -41.9859



 E-fermi :  -1.4789     XC(G=0):  -6.3793     alpha+bet : -9.1601

 Fermi energy:         5.8943356640

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7472      1.00000
      2     -23.7209      1.00000
      3     -23.7144      1.00000
      4     -23.7108      1.00000
      5     -23.5927      1.00000
      6     -23.5881      1.00000
      7     -23.5753      1.00000
      8     -23.5727      1.00000
      9     -23.3413      1.00000
     10     -23.3146      1.00000
     11     -23.3047      1.00000
     12     -23.2915      1.00000
     13     -23.2865      1.00000
     14     -23.2700      1.00000
     15     -23.2563      1.00000
     16     -23.2392      1.00000
     17     -23.0543      1.00000
     18     -23.0327      1.00000
     19     -23.0180      1.00000
     20     -23.0022      1.00000
     21     -22.9939      1.00000
     22     -22.9899      1.00000
     23     -22.9770      1.00000
     24     -22.9761      1.00000
     25     -22.9714      1.00000
     26     -22.9667      1.00000
     27     -22.9510      1.00000
     28     -22.9469      1.00000
     29     -22.6120      1.00000
     30     -22.5816      1.00000
     31     -22.5654      1.00000
     32     -22.5486      1.00000
     33     -22.4429      1.00000
     34     -22.3785      1.00000
     35     -22.3618      1.00000
     36     -22.3525      1.00000
     37     -22.3513      1.00000
     38     -22.3347      1.00000
     39     -22.3209      1.00000
     40     -22.3127      1.00000
     41     -22.3076      1.00000
     42     -22.2987      1.00000
     43     -22.2883      1.00000
     44     -22.2751      1.00000
     45     -21.8598      1.00000
     46     -21.8540      1.00000
     47     -21.8496      1.00000
     48     -21.8486      1.00000
     49     -21.8458      1.00000
     50     -21.8414      1.00000
     51     -21.8414      1.00000
     52     -21.8402      1.00000
     53     -21.8388      1.00000
     54     -21.8376      1.00000
     55     -21.8367      1.00000
     56     -21.8364      1.00000
     57     -21.8346      1.00000
     58     -21.8297      1.00000
     59     -21.8292      1.00000
     60     -21.8272      1.00000
     61     -21.8245      1.00000
     62     -21.8225      1.00000
     63     -21.8169      1.00000
     64     -21.8123      1.00000
     65     -21.7398      1.00000
     66     -21.5532      1.00000
     67     -21.5241      1.00000
     68     -21.5037      1.00000
     69     -21.4979      1.00000
     70     -21.4845      1.00000
     71     -21.4283      1.00000
     72     -21.4187      1.00000
     73     -21.4112      1.00000
     74     -21.3908      1.00000
     75     -21.3866      1.00000
     76     -21.3774      1.00000
     77     -21.3709      1.00000
     78     -21.3673      1.00000
     79     -21.3608      1.00000
     80     -21.2933      1.00000
     81     -21.2747      1.00000
     82     -21.2207      1.00000
     83     -21.1730      1.00000
     84     -21.1494      1.00000
     85     -21.1346      1.00000
     86     -21.1312      1.00000
     87     -21.1277      1.00000
     88     -21.1022      1.00000
     89     -21.0987      1.00000
     90     -21.0782      1.00000
     91     -21.0693      1.00000
     92     -21.0590      1.00000
     93     -21.0432      1.00000
     94     -21.0289      1.00000
     95     -21.0225      1.00000
     96     -21.0151      1.00000
     97     -21.0050      1.00000
     98     -21.0039      1.00000
     99     -20.9999      1.00000
    100     -20.9893      1.00000
    101     -20.9830      1.00000
    102     -20.9788      1.00000
    103     -20.9732      1.00000
    104     -20.9681      1.00000
    105     -20.9644      1.00000
    106     -20.9624      1.00000
    107     -20.9615      1.00000
    108     -20.9560      1.00000
    109     -20.9377      1.00000
    110     -20.9268      1.00000
    111     -20.9186      1.00000
    112     -20.9170      1.00000
    113     -20.8226      1.00000
    114     -20.7828      1.00000
    115     -20.7776      1.00000
    116     -20.7701      1.00000
    117     -20.7661      1.00000
    118     -20.7618      1.00000
    119     -20.7586      1.00000
    120     -20.7527      1.00000
    121     -20.6982      1.00000
    122     -20.6005      1.00000
    123     -20.5990      1.00000
    124     -20.5966      1.00000
    125     -20.5948      1.00000
    126     -20.5914      1.00000
    127     -20.5913      1.00000
    128     -20.5862      1.00000
    129     -13.5343      1.00000
    130     -13.5259      1.00000
    131     -13.5244      1.00000
    132     -13.5201      1.00000
    133     -13.5186      1.00000
    134     -13.5162      1.00000
    135     -13.5159      1.00000
    136     -13.5131      1.00000
    137     -13.5102      1.00000
    138     -13.5071      1.00000
    139     -13.5040      1.00000
    140     -13.5033      1.00000
    141     -13.5016      1.00000
    142     -13.4967      1.00000
    143     -13.4958      1.00000
    144     -13.4951      1.00000
    145     -13.4938      1.00000
    146     -13.4903      1.00000
    147     -13.4871      1.00000
    148     -13.4860      1.00000
    149     -13.4845      1.00000
    150     -13.4839      1.00000
    151     -13.4797      1.00000
    152     -13.4776      1.00000
    153     -13.4748      1.00000
    154     -13.4731      1.00000
    155     -13.4594      1.00000
    156     -13.4576      1.00000
    157     -13.4557      1.00000
    158     -13.4531      1.00000
    159     -13.4510      1.00000
    160     -13.4490      1.00000
    161     -13.4481      1.00000
    162     -13.4472      1.00000
    163     -13.4426      1.00000
    164     -13.4408      1.00000
    165     -13.4394      1.00000
    166     -13.4376      1.00000
    167     -13.4356      1.00000
    168     -13.4300      1.00000
    169     -13.4278      1.00000
    170     -13.4271      1.00000
    171     -13.4243      1.00000
    172     -13.4178      1.00000
    173     -13.4132      1.00000
    174     -13.4038      1.00000
    175     -13.3808      1.00000
    176     -13.3708      1.00000
    177     -11.5589      1.00000
    178     -11.4492      1.00000
    179     -11.3851      1.00000
    180     -11.3495      1.00000
    181     -10.9591      1.00000
    182     -10.9533      1.00000
    183     -10.8479      1.00000
    184     -10.8278      1.00000
    185     -10.7940      1.00000
    186     -10.7325      1.00000
    187     -10.7286      1.00000
    188     -10.6915      1.00000
    189     -10.6807      1.00000
    190     -10.6146      1.00000
    191     -10.5718      1.00000
    192     -10.5192      1.00000
    193     -10.1848      1.00000
    194     -10.1552      1.00000
    195     -10.1062      1.00000
    196     -10.0883      1.00000
    197     -10.0473      1.00000
    198     -10.0054      1.00000
    199      -9.9558      1.00000
    200      -9.9229      1.00000
    201      -9.8954      1.00000
    202      -9.8346      1.00000
    203      -9.7980      1.00000
    204      -9.7816      1.00000
    205      -9.2514      1.00000
    206      -9.1743      1.00000
    207      -9.1418      1.00000
    208      -9.0566      1.00000
    209      -8.9981      1.00000
    210      -8.9219      1.00000
    211      -8.9019      1.00000
    212      -8.8874      1.00000
    213      -8.8650      1.00000
    214      -8.8482      1.00000
    215      -8.8101      1.00000
    216      -8.7761      1.00000
    217      -8.6845      1.00000
    218      -8.6441      1.00000
    219      -8.5878      1.00000
    220      -8.5523      1.00000
    221      -8.4355      1.00000
    222      -8.4087      1.00000
    223      -8.3736      1.00000
    224      -8.3623      1.00000
    225      -8.3375      1.00000
    226      -8.1792      1.00000
    227      -8.1703      1.00000
    228      -8.0793      1.00000
    229      -8.0166      1.00000
    230      -7.9862      1.00000
    231      -7.9842      1.00000
    232      -7.9736      1.00000
    233      -7.9636      1.00000
    234      -7.9484      1.00000
    235      -7.9395      1.00000
    236      -7.9357      1.00000
    237      -7.9105      1.00000
    238      -7.8718      1.00000
    239      -7.8494      1.00000
    240      -7.8387      1.00000
    241      -7.8167      1.00000
    242      -7.8088      1.00000
    243      -7.7841      1.00000
    244      -7.7498      1.00000
    245      -7.7202      1.00000
    246      -7.7066      1.00000
    247      -7.6915      1.00000
    248      -7.6396      1.00000
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    250      -7.5587      1.00000
    251      -7.5494      1.00000
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    253      -7.4985      1.00000
    254      -7.4792      1.00000
    255      -7.4503      1.00000
    256      -7.4117      1.00000
    257      -7.4025      1.00000
    258      -7.3798      1.00000
    259      -7.3617      1.00000
    260      -7.3302      1.00000
    261      -7.0916      1.00000
    262      -6.8376      1.00000
    263      -6.8320      1.00000
    264      -6.8195      1.00000
    265      -6.8064      1.00000
    266      -6.7999      1.00000
    267      -6.7784      1.00000
    268      -6.7729      1.00000
    269      -6.7672      1.00000
    270      -6.7554      1.00000
    271      -6.7499      1.00000
    272      -6.6965      1.00000
    273      -6.6720      1.00000
    274      -6.6406      1.00000
    275      -6.6199      1.00000
    276      -6.6071      1.00000
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    280      -6.5150      1.00000
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    287      -6.3939      1.00000
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    289      -6.3241      1.00000
    290      -6.3190      1.00000
    291      -6.3063      1.00000
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    296      -6.2077      1.00000
    297      -6.1842      1.00000
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    300      -6.1513      1.00000
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    307      -5.9459      1.00000
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    506      -2.7475      1.00000
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    700      11.1563      0.00000
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    722      11.5882      0.00000
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    727      11.6779      0.00000
    728      11.7032      0.00000
    729      11.7612      0.00000
    730      11.7969      0.00000
    731      11.8174      0.00000
    732      11.8321      0.00000
    733      11.8551      0.00000
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    735      11.8847      0.00000
    736      11.9049      0.00000
    737      11.9161      0.00000
    738      11.9328      0.00000
    739      11.9567      0.00000
    740      11.9643      0.00000
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    743      12.0070      0.00000
    744      12.0405      0.00000
    745      12.0671      0.00000
    746      12.0816      0.00000
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    766      12.6172      0.00000
    767      12.6677      0.00000
    768      12.7084      0.00000
 Fermi energy:        -1.4788585930

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7390      1.00000
      2     -23.7125      1.00000
      3     -23.7051      1.00000
      4     -23.7033      1.00000
      5     -23.5865      1.00000
      6     -23.5784      1.00000
      7     -23.5677      1.00000
      8     -23.5644      1.00000
      9     -23.3316      1.00000
     10     -23.3058      1.00000
     11     -23.2937      1.00000
     12     -23.2837      1.00000
     13     -23.2767      1.00000
     14     -23.2604      1.00000
     15     -23.2476      1.00000
     16     -23.2308      1.00000
     17     -23.0427      1.00000
     18     -23.0239      1.00000
     19     -23.0053      1.00000
     20     -22.9952      1.00000
     21     -22.9871      1.00000
     22     -22.9809      1.00000
     23     -22.9700      1.00000
     24     -22.9676      1.00000
     25     -22.9633      1.00000
     26     -22.9559      1.00000
     27     -22.9430      1.00000
     28     -22.9377      1.00000
     29     -22.6002      1.00000
     30     -22.5716      1.00000
     31     -22.5521      1.00000
     32     -22.5407      1.00000
     33     -22.4324      1.00000
     34     -22.3692      1.00000
     35     -22.3494      1.00000
     36     -22.3448      1.00000
     37     -22.3406      1.00000
     38     -22.3248      1.00000
     39     -22.3109      1.00000
     40     -22.3028      1.00000
     41     -22.2992      1.00000
     42     -22.2890      1.00000
     43     -22.2788      1.00000
     44     -22.2663      1.00000
     45     -21.8505      1.00000
     46     -21.8461      1.00000
     47     -21.8416      1.00000
     48     -21.8397      1.00000
     49     -21.8386      1.00000
     50     -21.8347      1.00000
     51     -21.8343      1.00000
     52     -21.8335      1.00000
     53     -21.8325      1.00000
     54     -21.8306      1.00000
     55     -21.8301      1.00000
     56     -21.8299      1.00000
     57     -21.8280      1.00000
     58     -21.8231      1.00000
     59     -21.8221      1.00000
     60     -21.8207      1.00000
     61     -21.8175      1.00000
     62     -21.8155      1.00000
     63     -21.8098      1.00000
     64     -21.8059      1.00000
     65     -21.7266      1.00000
     66     -21.5418      1.00000
     67     -21.5156      1.00000
     68     -21.4941      1.00000
     69     -21.4887      1.00000
     70     -21.4708      1.00000
     71     -21.4203      1.00000
     72     -21.4113      1.00000
     73     -21.4025      1.00000
     74     -21.3838      1.00000
     75     -21.3785      1.00000
     76     -21.3709      1.00000
     77     -21.3649      1.00000
     78     -21.3606      1.00000
     79     -21.3547      1.00000
     80     -21.2569      1.00000
     81     -21.2131      1.00000
     82     -21.1506      1.00000
     83     -21.1301      1.00000
     84     -21.1258      1.00000
     85     -21.1025      1.00000
     86     -21.0876      1.00000
     87     -21.0786      1.00000
     88     -21.0740      1.00000
     89     -21.0700      1.00000
     90     -21.0568      1.00000
     91     -21.0269      1.00000
     92     -21.0238      1.00000
     93     -21.0206      1.00000
     94     -21.0054      1.00000
     95     -21.0034      1.00000
     96     -20.9954      1.00000
     97     -20.9904      1.00000
     98     -20.9787      1.00000
     99     -20.9781      1.00000
    100     -20.9677      1.00000
    101     -20.9617      1.00000
    102     -20.9597      1.00000
    103     -20.9565      1.00000
    104     -20.9549      1.00000
    105     -20.9502      1.00000
    106     -20.9442      1.00000
    107     -20.9295      1.00000
    108     -20.9161      1.00000
    109     -20.9118      1.00000
    110     -20.8966      1.00000
    111     -20.8747      1.00000
    112     -20.7773      1.00000
    113     -20.7696      1.00000
    114     -20.7644      1.00000
    115     -20.7605      1.00000
    116     -20.7558      1.00000
    117     -20.7527      1.00000
    118     -20.7471      1.00000
    119     -20.7225      1.00000
    120     -20.5947      1.00000
    121     -20.5931      1.00000
    122     -20.5908      1.00000
    123     -20.5890      1.00000
    124     -20.5856      1.00000
    125     -20.5855      1.00000
    126     -20.5803      1.00000
    127     -20.5530      1.00000
    128     -20.4381      1.00000
    129     -13.5310      1.00000
    130     -13.5226      1.00000
    131     -13.5211      1.00000
    132     -13.5170      1.00000
    133     -13.5154      1.00000
    134     -13.5131      1.00000
    135     -13.5129      1.00000
    136     -13.5100      1.00000
    137     -13.5071      1.00000
    138     -13.5041      1.00000
    139     -13.5009      1.00000
    140     -13.4995      1.00000
    141     -13.4985      1.00000
    142     -13.4938      1.00000
    143     -13.4929      1.00000
    144     -13.4922      1.00000
    145     -13.4909      1.00000
    146     -13.4874      1.00000
    147     -13.4844      1.00000
    148     -13.4831      1.00000
    149     -13.4816      1.00000
    150     -13.4812      1.00000
    151     -13.4768      1.00000
    152     -13.4744      1.00000
    153     -13.4720      1.00000
    154     -13.4703      1.00000
    155     -13.4567      1.00000
    156     -13.4547      1.00000
    157     -13.4530      1.00000
    158     -13.4503      1.00000
    159     -13.4477      1.00000
    160     -13.4462      1.00000
    161     -13.4453      1.00000
    162     -13.4444      1.00000
    163     -13.4395      1.00000
    164     -13.4380      1.00000
    165     -13.4366      1.00000
    166     -13.4348      1.00000
    167     -13.4329      1.00000
    168     -13.4266      1.00000
    169     -13.4251      1.00000
    170     -13.4224      1.00000
    171     -13.4216      1.00000
    172     -13.4150      1.00000
    173     -13.4106      1.00000
    174     -13.4011      1.00000
    175     -13.3774      1.00000
    176     -13.3674      1.00000
    177     -11.5511      1.00000
    178     -11.4384      1.00000
    179     -11.3715      1.00000
    180     -11.3345      1.00000
    181     -10.9531      1.00000
    182     -10.9401      1.00000
    183     -10.8235      1.00000
    184     -10.8209      1.00000
    185     -10.7842      1.00000
    186     -10.7157      1.00000
    187     -10.7105      1.00000
    188     -10.6759      1.00000
    189     -10.6644      1.00000
    190     -10.5982      1.00000
    191     -10.5544      1.00000
    192     -10.4968      1.00000
    193     -10.1559      1.00000
    194     -10.1299      1.00000
    195     -10.0855      1.00000
    196     -10.0622      1.00000
    197     -10.0370      1.00000
    198      -9.9935      1.00000
    199      -9.9446      1.00000
    200      -9.9064      1.00000
    201      -9.8404      1.00000
    202      -9.8180      1.00000
    203      -9.7780      1.00000
    204      -9.7713      1.00000
    205      -9.2272      1.00000
    206      -9.0571      1.00000
    207      -8.9221      1.00000
    208      -8.9132      1.00000
    209      -8.9109      1.00000
    210      -8.8640      1.00000
    211      -8.8575      1.00000
    212      -8.8551      1.00000
    213      -8.8376      1.00000
    214      -8.7897      1.00000
    215      -8.7550      1.00000
    216      -8.6466      1.00000
    217      -8.6048      1.00000
    218      -8.4463      1.00000
    219      -8.4095      1.00000
    220      -8.3775      1.00000
    221      -8.2124      1.00000
    222      -8.1774      1.00000
    223      -8.0736      1.00000
    224      -8.0118      1.00000
    225      -7.9921      1.00000
    226      -7.9872      1.00000
    227      -7.9766      1.00000
    228      -7.9629      1.00000
    229      -7.9550      1.00000
    230      -7.9519      1.00000
    231      -7.9388      1.00000
    232      -7.9067      1.00000
    233      -7.8683      1.00000
    234      -7.8487      1.00000
    235      -7.8424      1.00000
    236      -7.8250      1.00000
    237      -7.8059      1.00000
    238      -7.7841      1.00000
    239      -7.7497      1.00000
    240      -7.7155      1.00000
    241      -7.7103      1.00000
    242      -7.7056      1.00000
    243      -7.6346      1.00000
    244      -7.5814      1.00000
    245      -7.5598      1.00000
    246      -7.5467      1.00000
    247      -7.5306      1.00000
    248      -7.4964      1.00000
    249      -7.4881      1.00000
    250      -7.4413      1.00000
    251      -7.4096      1.00000
    252      -7.4022      1.00000
    253      -7.3757      1.00000
    254      -7.3710      1.00000
    255      -7.3281      1.00000
    256      -6.9775      1.00000
    257      -6.8340      1.00000
    258      -6.8289      1.00000
    259      -6.8162      1.00000
    260      -6.8046      1.00000
    261      -6.7972      1.00000
    262      -6.7764      1.00000
    263      -6.7702      1.00000
    264      -6.7658      1.00000
    265      -6.7529      1.00000
    266      -6.7469      1.00000
    267      -6.7091      1.00000
    268      -6.6704      1.00000
    269      -6.6472      1.00000
    270      -6.6170      1.00000
    271      -6.6063      1.00000
    272      -6.6020      1.00000
    273      -6.5830      1.00000
    274      -6.5595      1.00000
    275      -6.5172      1.00000
    276      -6.4981      1.00000
    277      -6.4637      1.00000
    278      -6.4384      1.00000
    279      -6.4299      1.00000
    280      -6.4244      1.00000
    281      -6.4183      1.00000
    282      -6.4024      1.00000
    283      -6.3878      1.00000
    284      -6.3699      1.00000
    285      -6.3666      1.00000
    286      -6.3054      1.00000
    287      -6.2903      1.00000
    288      -6.2762      1.00000
    289      -6.2671      1.00000
    290      -6.2529      1.00000
    291      -6.2385      1.00000
    292      -6.2255      1.00000
    293      -6.1781      1.00000
    294      -6.1753      1.00000
    295      -6.1694      1.00000
    296      -6.1505      1.00000
    297      -6.1269      1.00000
    298      -6.1101      1.00000
    299      -6.1039      1.00000
    300      -6.0873      1.00000
    301      -6.0688      1.00000
    302      -6.0254      1.00000
    303      -6.0088      1.00000
    304      -5.9489      1.00000
    305      -5.8849      1.00000
    306      -5.8760      1.00000
    307      -5.8550      1.00000
    308      -5.7863      1.00000
    309      -5.7754      1.00000
    310      -5.7655      1.00000
    311      -5.7476      1.00000
    312      -5.7207      1.00000
    313      -5.5976      1.00000
    314      -5.5574      1.00000
    315      -5.4564      1.00000
    316      -5.4232      1.00000
    317      -5.4057      1.00000
    318      -5.3940      1.00000
    319      -5.3863      1.00000
    320      -5.3789      1.00000
    321      -5.3563      1.00000
    322      -5.3441      1.00000
    323      -5.3350      1.00000
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    768      12.7049      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
-14.255  -0.000  -0.014 -13.288  -0.000  -0.013   0.001  -0.002
 -0.000 -14.279  -0.003  -0.000 -13.310  -0.003  -0.001   0.002
 -0.014  -0.003 -14.286  -0.013  -0.003 -13.317   0.001  -0.001
-13.288  -0.000  -0.013 -12.386  -0.000  -0.012   0.001  -0.002
 -0.000 -13.310  -0.003  -0.000 -12.405  -0.003  -0.001   0.002
 -0.013  -0.003 -13.317  -0.012  -0.003 -12.411   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.254  -0.000  -0.014 -13.287  -0.000  -0.013   0.001  -0.002
 -0.000 -14.278  -0.004  -0.000 -13.309  -0.003  -0.001   0.002
 -0.014  -0.004 -14.285  -0.013  -0.003 -13.316   0.001  -0.001
-13.287  -0.000  -0.013 -12.385  -0.000  -0.012   0.001  -0.002
 -0.000 -13.309  -0.003  -0.000 -12.405  -0.003  -0.001   0.002
 -0.013  -0.003 -13.316  -0.012  -0.003 -12.410   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.079  -0.145  -0.838  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.079   2.593  -0.018  -0.082  -0.619   0.014  -0.052   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.145  -0.018   2.483   0.132   0.014  -0.516   0.034  -0.001  -0.010  -0.004  -0.011  -0.025   0.008
 -0.838  -0.082   0.132   0.853   0.085  -0.118  -0.047  -0.002  -0.008  -0.005  -0.011   0.004   0.015
 -0.082  -0.619   0.014   0.085   0.658  -0.009   0.058   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.516  -0.118  -0.009   0.561  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.052   0.034  -0.047   0.058  -0.038   0.282   0.014  -0.008   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.014   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.010  -0.008   0.004   0.011  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.005  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003  -0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.005   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001   0.000   0.003   0.002   0.000  -0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.005   0.000  -0.002  -0.006  -0.000   0.046   0.001   0.001   0.000  -0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   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  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -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   0.001   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.034   0.032   6.105
    2        0.041   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.032   6.105
    7        0.041   6.036   0.033   6.109
    8        0.040   6.034   0.031   6.105
    9        0.040   6.033   0.031   6.104
   10        0.040   6.034   0.032   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.037   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.105
   17        0.427   0.473   0.000   0.901
   18        0.425   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.426   0.469   0.000   0.895
   21        0.425   0.469   0.000   0.894
   22        0.425   0.469   0.000   0.894
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.892
   25        0.425   0.468   0.000   0.893
   26        0.425   0.469   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.425   0.468   0.000   0.893
   29        0.425   0.469   0.000   0.893
   30        0.424   0.467   0.000   0.891
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.692
   33        0.665   1.025   0.000   1.690
   34        0.665   1.025   0.000   1.689
   35        0.664   1.022   0.000   1.686
   36        0.664   1.025   0.000   1.689
   37        0.665   1.025   0.000   1.690
   38        0.665   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.665   1.028   0.000   1.694
   41        0.665   1.026   0.000   1.691
   42        0.665   1.026   0.000   1.691
   43        0.665   1.026   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.025   0.000   1.690
   48        0.669   1.033   0.000   1.702
   49        0.670   1.032   0.000   1.703
   50        0.666   1.027   0.000   1.693
   51        0.666   1.025   0.000   1.691
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.026   0.000   1.692
   55        0.667   1.027   0.000   1.694
   56        0.667   1.027   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.667   1.026   0.000   1.693
   59        0.667   1.027   0.000   1.694
   60        0.666   1.026   0.000   1.692
   61        0.666   1.027   0.000   1.693
   62        0.666   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.693
   64        0.670   1.031   0.000   1.701
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.668   1.026   0.000   1.694
   68        0.668   1.026   0.000   1.694
   69        0.668   1.025   0.000   1.693
   70        0.668   1.026   0.000   1.693
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.695
   74        0.670   1.030   0.000   1.700
   75        0.668   1.026   0.000   1.694
   76        0.668   1.025   0.000   1.693
   77        0.668   1.026   0.000   1.694
   78        0.669   1.028   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.701   0.000   5.260
   81        1.558   3.697   0.000   5.255
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.697   0.000   5.254
   87        1.558   3.697   0.000   5.255
   88        1.558   3.697   0.000   5.255
   89        1.558   3.698   0.000   5.255
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.253
   92        1.558   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.698   0.000   5.256
   96        1.560   3.735   0.000   5.295
   97        1.560   3.731   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.727   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.559   3.727   0.000   5.286
  107        1.559   3.730   0.000   5.289
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.287
  110        1.558   3.728   0.000   5.286
  111        1.558   3.728   0.000   5.286
  112        1.559   3.706   0.000   5.265
  113        1.563   3.652   0.000   5.215
  114        1.559   3.701   0.000   5.260
  115        1.559   3.701   0.000   5.259
  116        1.559   3.701   0.000   5.260
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.261
  121        1.558   3.701   0.000   5.260
  122        1.559   3.703   0.000   5.262
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.703   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.701   0.000   5.260
  128        1.557   3.745   0.000   5.302
  129        1.556   3.743   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.746   0.000   5.303
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.557   3.749   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.557   3.747   0.000   5.304
  144        1.565   3.636   0.000   5.201
  145        1.561   3.691   0.000   5.253
  146        1.560   3.686   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.686   0.000   5.247
  150        1.560   3.686   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.246
  153        1.560   3.686   0.000   5.247
  154        1.561   3.687   0.000   5.248
  155        1.561   3.687   0.000   5.247
  156        1.560   3.686   0.000   5.246
  157        1.561   3.687   0.000   5.247
  158        1.560   3.685   0.000   5.246
  159        1.560   3.685   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.284
  162        1.563   3.723   0.000   5.286
  163        1.562   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.723   0.000   5.286
  166        1.562   3.724   0.000   5.286
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.563   3.724   0.000   5.286
  171        1.563   3.723   0.000   5.286
  172        1.562   3.723   0.000   5.286
  173        1.562   3.723   0.000   5.286
  174        1.562   3.723   0.000   5.286
  175        1.562   3.723   0.000   5.286
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.693   0.000   5.254
  181        1.561   3.693   0.000   5.254
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.256
  186        1.561   3.693   0.000   5.254
  187        1.561   3.693   0.000   5.254
  188        1.561   3.693   0.000   5.254
  189        1.560   3.691   0.000   5.252
  190        1.561   3.693   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.561   3.732   0.000   5.292
  194        1.560   3.730   0.000   5.291
  195        1.561   3.731   0.000   5.292
  196        1.560   3.732   0.000   5.292
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.733   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.735   0.000   5.295
  202        1.561   3.732   0.000   5.293
  203        1.561   3.733   0.000   5.293
  204        1.561   3.732   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.732   0.000   5.293
  207        1.561   3.732   0.000   5.293
  208        0.444   0.677   5.760   6.880
--------------------------------------------------
tot        239.105 628.719   6.270 874.094



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.006   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.001   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    195.7439: real time    202.4511
    FORNL :  cpu time      2.1196: real time      2.1296
    STRESS:  cpu time      6.6556: real time      6.6858
    FORCOR:  cpu time      4.1455: real time      4.1666
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14540.94866-13331.14968-14546.94676   335.58383  -207.63398   904.07982
  Hartree  8682.86328  9762.03229  8655.81787   205.88917  -165.78556   713.87318
  E(xc)   -3264.82089 -3260.75275 -3263.75844    -1.10380    -0.06908     0.20177
  Local   -9981.03273-12253.37273 -9926.40962  -539.13860   379.90718 -1615.19357
  n-local  -525.21479  -578.01144  -543.98489    14.79435     0.28758    -1.66382
  augment   650.42005   657.86601   652.81309    -3.42282    -0.09606    -0.60992
  Kinetic 19633.07423 19651.46983 19637.12474    -8.84893     4.70661    -1.64991
  Fock    -3086.33750 -3083.72187 -3086.87574    -0.64812    -0.89126     0.44201
  -------------------------------------------------------------------------------------
  Total     -34.77661   -38.41995   -24.99937     3.10508    10.42542    -0.52044
  in kB     -18.38433   -20.31035   -13.21568     1.64147     5.51130    -0.27513
  external pressure =      -17.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.371E+01 -.246E+02 0.289E+02   -.404E+01 0.242E+02 -.284E+02   0.241E+00 0.297E+00 -.337E+00
   0.180E+01 -.722E+01 0.182E+02   -.214E+01 0.691E+01 -.178E+02   0.248E+00 0.229E+00 -.290E+00
   -.103E+02 0.188E+02 0.336E+02   0.987E+01 -.190E+02 -.330E+02   0.280E+00 0.123E+00 -.417E+00
   0.373E+01 -.790E+01 0.284E+02   -.401E+01 0.758E+01 -.279E+02   0.206E+00 0.237E+00 -.361E+00
   0.552E+01 -.662E+01 0.298E+02   -.580E+01 0.637E+01 -.293E+02   0.200E+00 0.187E+00 -.388E+00
   0.594E+01 -.462E+01 0.236E+02   -.624E+01 0.433E+01 -.231E+02   0.219E+00 0.206E+00 -.352E+00
   0.795E+01 -.288E+01 0.271E+02   -.832E+01 0.261E+01 -.266E+02   0.266E+00 0.194E+00 -.349E+00
   0.548E+01 -.582E+01 0.270E+02   -.580E+01 0.554E+01 -.265E+02   0.235E+00 0.210E+00 -.362E+00
   -.144E+00 0.251E+01 -.239E+02   0.424E+00 -.222E+01 0.234E+02   -.203E+00 -.214E+00 0.375E+00
   -.475E+00 0.737E+01 -.283E+02   0.756E+00 -.711E+01 0.278E+02   -.203E+00 -.193E+00 0.373E+00
   -.520E+01 0.110E+02 -.229E+02   0.547E+01 -.108E+02 0.224E+02   -.189E+00 -.192E+00 0.381E+00
   -.265E+01 0.639E+01 -.272E+02   0.298E+01 -.610E+01 0.267E+02   -.240E+00 -.217E+00 0.380E+00
   -.866E+01 0.148E+01 -.226E+02   0.898E+01 -.119E+01 0.221E+02   -.241E+00 -.215E+00 0.343E+00
   -.156E+02 0.119E+02 -.546E+02   0.159E+02 -.116E+02 0.539E+02   -.155E+00 -.236E+00 0.489E+00
   -.331E+01 0.854E+01 -.267E+02   0.365E+01 -.824E+01 0.262E+02   -.248E+00 -.227E+00 0.369E+00
   -.624E+01 0.221E+01 -.273E+02   0.652E+01 -.195E+01 0.268E+02   -.203E+00 -.191E+00 0.362E+00
   -.143E+02 -.362E+01 -.561E+01   0.134E+02 0.338E+01 0.486E+01   0.964E+00 0.263E+00 0.780E+00
   -.123E+02 -.703E+01 -.600E+01   0.116E+02 0.635E+01 0.516E+01   0.767E+00 0.739E+00 0.874E+00
   -.121E+02 -.753E+01 -.623E+01   0.113E+02 0.681E+01 0.545E+01   0.786E+00 0.779E+00 0.803E+00
   -.105E+02 -.819E+01 -.476E+01   0.101E+02 0.749E+01 0.408E+01   0.448E+00 0.767E+00 0.707E+00
   -.115E+02 -.683E+01 -.728E+01   0.108E+02 0.622E+01 0.641E+01   0.765E+00 0.667E+00 0.901E+00
   -.115E+02 -.604E+01 -.509E+01   0.108E+02 0.538E+01 0.433E+01   0.793E+00 0.723E+00 0.785E+00
   -.120E+02 -.682E+01 -.537E+01   0.113E+02 0.618E+01 0.462E+01   0.818E+00 0.693E+00 0.772E+00
   0.125E+02 0.774E+01 0.635E+01   -.118E+02 -.707E+01 -.551E+01   -.788E+00 -.727E+00 -.870E+00
   0.129E+02 0.533E+01 0.558E+01   -.122E+02 -.472E+01 -.482E+01   -.786E+00 -.658E+00 -.789E+00
   0.142E+02 0.633E+01 0.903E+01   -.135E+02 -.571E+01 -.847E+01   -.708E+00 -.679E+00 -.575E+00
   0.131E+02 0.863E+01 0.494E+01   -.123E+02 -.797E+01 -.416E+01   -.808E+00 -.716E+00 -.802E+00
   0.118E+02 0.731E+01 0.472E+01   -.110E+02 -.662E+01 -.401E+01   -.861E+00 -.756E+00 -.736E+00
   0.100E+02 0.164E+01 0.258E+01   -.926E+01 -.103E+01 -.179E+01   -.796E+00 -.674E+00 -.832E+00
   0.124E+02 0.698E+01 0.707E+01   -.115E+02 -.630E+01 -.633E+01   -.919E+00 -.747E+00 -.762E+00
   0.113E+02 0.915E+01 0.298E+01   -.105E+02 -.860E+01 -.227E+01   -.848E+00 -.604E+00 -.743E+00
   -.190E+02 -.135E+02 -.184E+02   0.211E+02 0.137E+02 0.180E+02   -.208E+01 -.127E+00 0.417E+00
   -.170E+02 -.180E+02 -.212E+02   0.191E+02 0.184E+02 0.207E+02   -.211E+01 -.328E+00 0.534E+00
   -.223E+02 -.118E+02 -.118E+02   0.244E+02 0.119E+02 0.113E+02   -.212E+01 -.134E+00 0.538E+00
   -.189E+02 -.586E+01 -.227E+02   0.211E+02 0.600E+01 0.222E+02   -.219E+01 -.141E+00 0.522E+00
   -.188E+02 -.108E+02 -.183E+02   0.209E+02 0.110E+02 0.177E+02   -.208E+01 -.265E+00 0.625E+00
   -.185E+02 -.140E+02 -.175E+02   0.207E+02 0.143E+02 0.171E+02   -.215E+01 -.324E+00 0.493E+00
   -.176E+02 -.123E+02 -.160E+02   0.197E+02 0.126E+02 0.154E+02   -.212E+01 -.324E+00 0.583E+00
   -.178E+02 -.104E+02 -.183E+02   0.199E+02 0.107E+02 0.178E+02   -.214E+01 -.292E+00 0.541E+00
   0.262E+02 0.107E+02 0.190E+02   -.287E+02 -.110E+02 -.184E+02   0.251E+01 0.293E+00 -.541E+00
   0.205E+02 0.121E+02 0.188E+02   -.226E+02 -.124E+02 -.181E+02   0.203E+01 0.267E+00 -.736E+00
   0.189E+02 0.142E+02 0.186E+02   -.211E+02 -.144E+02 -.181E+02   0.209E+01 0.189E+00 -.560E+00
   0.192E+02 0.123E+02 0.183E+02   -.213E+02 -.126E+02 -.178E+02   0.204E+01 0.316E+00 -.470E+00
   -.611E+00 0.831E+01 0.193E+02   -.194E+01 -.918E+01 -.184E+02   0.250E+01 0.873E+00 -.875E+00
   0.184E+02 0.115E+02 0.172E+02   -.205E+02 -.118E+02 -.167E+02   0.204E+01 0.336E+00 -.510E+00
   0.186E+02 0.114E+02 0.186E+02   -.208E+02 -.116E+02 -.180E+02   0.209E+01 0.243E+00 -.630E+00
   0.184E+02 0.114E+02 0.174E+02   -.205E+02 -.117E+02 -.168E+02   0.212E+01 0.282E+00 -.585E+00
   -.721E+01 0.521E+01 -.218E+02   0.968E+01 -.538E+01 0.195E+02   -.244E+01 0.156E+00 0.229E+01
   0.565E+01 0.503E+01 -.384E+02   -.267E+01 -.523E+01 0.358E+02   -.293E+01 0.205E+00 0.251E+01
   -.976E+01 0.119E+02 -.226E+02   0.120E+02 -.117E+02 0.200E+02   -.224E+01 -.183E+00 0.252E+01
   -.917E+01 0.893E+01 -.268E+02   0.114E+02 -.885E+01 0.241E+02   -.222E+01 -.715E-01 0.262E+01
   -.833E+01 0.827E+01 -.252E+02   0.106E+02 -.816E+01 0.226E+02   -.223E+01 -.117E+00 0.255E+01
   -.129E+02 0.724E+01 -.290E+02   0.148E+02 -.725E+01 0.261E+02   -.184E+01 0.109E-01 0.288E+01
   -.666E+01 0.103E+02 -.243E+02   0.900E+01 -.102E+02 0.216E+02   -.231E+01 -.190E+00 0.263E+01
   -.743E+01 0.103E+02 -.248E+02   0.973E+01 -.101E+02 0.223E+02   -.226E+01 -.226E+00 0.251E+01
   0.127E+02 -.136E+02 0.266E+02   -.150E+02 0.134E+02 -.240E+02   0.229E+01 0.154E+00 -.255E+01
   0.914E+01 -.912E+01 0.230E+02   -.115E+02 0.902E+01 -.205E+02   0.228E+01 0.101E+00 -.245E+01
   0.901E+01 -.330E+01 0.244E+02   -.114E+02 0.301E+01 -.218E+02   0.238E+01 0.294E+00 -.258E+01
   0.712E+01 -.978E+01 0.273E+02   -.959E+01 0.954E+01 -.248E+02   0.244E+01 0.244E+00 -.247E+01
   0.216E+01 -.166E+02 0.248E+02   -.450E+01 0.163E+02 -.222E+02   0.231E+01 0.268E+00 -.255E+01
   0.716E+01 -.864E+01 0.236E+02   -.948E+01 0.850E+01 -.210E+02   0.229E+01 0.141E+00 -.258E+01
   0.749E+01 -.679E+01 0.256E+02   -.975E+01 0.664E+01 -.230E+02   0.223E+01 0.150E+00 -.261E+01
   0.784E+01 -.981E+01 0.261E+02   -.101E+02 0.964E+01 -.235E+02   0.221E+01 0.175E+00 -.262E+01
   0.285E+01 -.224E+02 0.828E+01   -.607E+01 0.211E+02 -.601E+01   0.317E+01 0.128E+01 -.223E+01
   0.391E+00 -.984E+01 -.153E+02   -.367E+01 0.803E+01 0.176E+02   0.323E+01 0.179E+01 -.225E+01
   0.416E+00 -.140E+02 -.119E+02   -.362E+01 0.122E+02 0.138E+02   0.316E+01 0.185E+01 -.189E+01
   0.178E+01 -.180E+02 -.135E+02   -.496E+01 0.160E+02 0.154E+02   0.314E+01 0.202E+01 -.187E+01
   0.679E+00 -.190E+02 -.114E+02   -.386E+01 0.170E+02 0.133E+02   0.313E+01 0.195E+01 -.188E+01
   0.206E+01 -.156E+02 -.138E+02   -.518E+01 0.137E+02 0.158E+02   0.307E+01 0.187E+01 -.198E+01
   0.147E+01 -.146E+02 -.112E+02   -.476E+01 0.127E+02 0.132E+02   0.325E+01 0.190E+01 -.197E+01
   0.912E+00 -.175E+02 -.123E+02   -.417E+01 0.156E+02 0.143E+02   0.320E+01 0.185E+01 -.196E+01
   0.101E-01 0.150E+02 0.140E+02   0.321E+01 -.131E+02 -.158E+02   -.317E+01 -.188E+01 0.184E+01
   -.610E+00 0.156E+02 0.110E+02   0.379E+01 -.136E+02 -.129E+02   -.312E+01 -.195E+01 0.187E+01
   0.140E+02 0.261E+02 0.221E+02   -.105E+02 -.243E+02 -.241E+02   -.348E+01 -.172E+01 0.191E+01
   -.101E+01 0.166E+02 0.114E+02   0.426E+01 -.149E+02 -.134E+02   -.320E+01 -.171E+01 0.199E+01
   -.181E+01 0.149E+02 0.130E+02   0.509E+01 -.130E+02 -.149E+02   -.323E+01 -.194E+01 0.194E+01
   -.224E+01 0.156E+02 0.813E+01   0.551E+01 -.137E+02 -.102E+02   -.322E+01 -.187E+01 0.200E+01
   -.435E+01 0.215E+02 0.154E+02   0.738E+01 -.193E+02 -.171E+02   -.299E+01 -.214E+01 0.172E+01
   -.906E+00 0.171E+02 0.127E+02   0.411E+01 -.151E+02 -.146E+02   -.316E+01 -.198E+01 0.188E+01
   0.684E+02 0.653E+02 -.186E+02   -.811E+02 -.785E+02 0.252E+02   0.102E+02 0.108E+02 -.534E+01
   0.651E+02 0.651E+02 -.212E+02   -.776E+02 -.781E+02 0.278E+02   0.101E+02 0.105E+02 -.533E+01
   0.651E+02 0.673E+02 -.191E+02   -.777E+02 -.802E+02 0.257E+02   0.102E+02 0.105E+02 -.535E+01
   0.645E+02 0.658E+02 -.194E+02   -.771E+02 -.786E+02 0.260E+02   0.102E+02 0.104E+02 -.535E+01
   -.235E+02 0.928E+02 -.375E+02   0.874E+01 -.107E+03 0.440E+02   0.121E+02 0.118E+02 -.531E+01
   0.623E+02 0.658E+02 -.208E+02   -.748E+02 -.789E+02 0.276E+02   0.101E+02 0.106E+02 -.547E+01
   0.634E+02 0.630E+02 -.208E+02   -.761E+02 -.758E+02 0.275E+02   0.103E+02 0.104E+02 -.547E+01
   0.637E+02 0.644E+02 -.217E+02   -.764E+02 -.773E+02 0.283E+02   0.102E+02 0.105E+02 -.532E+01
   -.652E+02 -.656E+02 0.179E+02   0.780E+02 0.784E+02 -.245E+02   -.104E+02 -.105E+02 0.533E+01
   -.653E+02 -.744E+02 0.149E+02   0.782E+02 0.866E+02 -.215E+02   -.104E+02 -.991E+01 0.536E+01
   -.678E+02 -.642E+02 0.233E+02   0.805E+02 0.768E+02 -.296E+02   -.103E+02 -.102E+02 0.515E+01
   -.686E+02 -.513E+02 0.112E+02   0.814E+02 0.637E+02 -.178E+02   -.103E+02 -.100E+02 0.540E+01
   -.636E+02 -.625E+02 0.209E+02   0.762E+02 0.753E+02 -.274E+02   -.102E+02 -.104E+02 0.530E+01
   -.625E+02 -.690E+02 0.225E+02   0.750E+02 0.823E+02 -.294E+02   -.101E+02 -.108E+02 0.558E+01
   -.605E+02 -.681E+02 0.257E+02   0.731E+02 0.812E+02 -.326E+02   -.102E+02 -.107E+02 0.559E+01
   -.617E+02 -.631E+02 0.192E+02   0.743E+02 0.761E+02 -.258E+02   -.102E+02 -.105E+02 0.529E+01
   -.328E+02 -.550E+02 -.757E+02   0.405E+02 0.627E+02 0.917E+02   -.619E+01 -.626E+01 -.129E+02
   -.161E+02 -.456E+02 -.104E+03   0.213E+02 0.539E+02 0.121E+03   -.419E+01 -.670E+01 -.141E+02
   -.337E+02 -.424E+02 -.839E+02   0.410E+02 0.504E+02 0.999E+02   -.589E+01 -.647E+01 -.130E+02
   -.291E+02 -.503E+02 -.898E+02   0.359E+02 0.586E+02 0.106E+03   -.552E+01 -.673E+01 -.132E+02
   -.304E+02 -.498E+02 -.872E+02   0.376E+02 0.578E+02 0.103E+03   -.580E+01 -.650E+01 -.131E+02
   -.332E+02 -.453E+02 -.908E+02   0.408E+02 0.530E+02 0.107E+03   -.615E+01 -.619E+01 -.131E+02
   -.273E+02 -.444E+02 -.849E+02   0.343E+02 0.524E+02 0.101E+03   -.571E+01 -.646E+01 -.130E+02
   -.311E+02 -.466E+02 -.861E+02   0.386E+02 0.544E+02 0.102E+03   -.604E+01 -.636E+01 -.128E+02
   0.333E+02 0.438E+02 0.909E+02   -.403E+02 -.520E+02 -.107E+03   0.562E+01 0.660E+01 0.131E+02
   0.325E+02 0.464E+02 0.839E+02   -.398E+02 -.543E+02 -.999E+02   0.591E+01 0.642E+01 0.130E+02
   0.446E+02 0.585E+02 0.912E+02   -.532E+02 -.669E+02 -.107E+03   0.697E+01 0.677E+01 0.129E+02
   0.336E+02 0.465E+02 0.870E+02   -.414E+02 -.543E+02 -.103E+03   0.630E+01 0.633E+01 0.128E+02
   0.252E+02 0.397E+02 0.889E+02   -.322E+02 -.477E+02 -.105E+03   0.575E+01 0.646E+01 0.128E+02
   0.297E+02 0.474E+02 0.809E+02   -.372E+02 -.553E+02 -.969E+02   0.602E+01 0.639E+01 0.129E+02
   0.291E+02 0.513E+02 0.889E+02   -.364E+02 -.592E+02 -.105E+03   0.592E+01 0.641E+01 0.129E+02
   0.295E+02 0.466E+02 0.883E+02   -.366E+02 -.547E+02 -.104E+03   0.577E+01 0.650E+01 0.130E+02
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 -----------------------------------------------------------------------------------------------
   0.521E+00 -.192E+01 0.296E+01   0.355E-13 -.306E-12 -.160E-13   -.603E+00 0.156E+01 -.267E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59763      2.65526      4.96891        -0.003306     -0.002553     -0.004921
      1.61391     -1.00631     11.87236        -0.001978      0.000886     -0.003038
      1.80947     10.15984      4.97156        -0.002374      0.003106     -0.004384
     -0.17925      6.50737     11.86836        -0.004125      0.000842     -0.003643
     10.92990      2.64464      4.97946        -0.004004     -0.001538     -0.003847
      8.94811     -1.00413     11.85501        -0.004404     -0.001063     -0.004183
      9.13325     10.14783      4.98672        -0.003581     -0.000315     -0.002861
      7.14049      6.51384     11.84232        -0.003356     -0.000530     -0.002136
     -0.06154      1.22938      1.89191         0.004758     -0.000448      0.005307
     -2.03852     -2.43979      8.79190         0.005285      0.001456      0.000801
     -1.87396      8.72796      1.89177         0.004779      0.001221      0.004503
     -3.84907      5.09183      8.78372         0.003205      0.000604      0.003773
      7.26077      1.22229      1.91206         0.002407     -0.001431      0.004654
      5.29195     -2.42087      8.78013         0.003455      0.001736      0.002201
      5.46729      8.74004      1.89732         0.003577      0.000202      0.003325
      3.46946      5.08478      8.78475         0.003182     -0.000804      0.003075
      1.86443     -5.25134     12.33773         0.000916      0.002918      0.001017
      2.03407      5.94584      5.46952         0.000203     -0.000655     -0.002971
      0.05551      2.29511     12.33840         0.002398      0.002022     -0.001452
     11.19363     -1.59453      5.45832         0.007421      0.001716     -0.001701
      9.17673     -5.23517     12.33585         0.001420      0.001394      0.001201
      9.36183      5.93507      5.46091         0.001156      0.001017     -0.000196
      7.38122      2.28295     12.34227         0.000917     -0.000288      0.000899
     -0.29914      5.44989      1.41997        -0.000934     -0.001397     -0.000609
     -2.27962      1.81232      8.29629        -0.000711     -0.000574     -0.002756
     -2.11721     12.96145      1.40503        -0.000666      0.000042      0.002782
     -4.09242      9.29663      8.30131        -0.002499     -0.002392      0.003327
      7.02030      5.44461      1.42652         0.000058     -0.003798     -0.001098
      5.03908      1.78502      8.30478        -0.002083     -0.004571     -0.003105
      5.22826     12.96317      1.41720        -0.003435     -0.003333      0.000356
      3.23121      9.33163      8.28707        -0.004218     -0.002695     -0.002157
      3.83004      5.40590      1.16538        -0.008480     -0.004385      0.006069
      1.83706      1.75935      8.06704        -0.001268     -0.005726     -0.002192
      2.02650     12.90928      1.17659        -0.016418      0.009896      0.008460
      0.03034      9.29071      8.02896        -0.002449      0.001173      0.003485
     11.15653      5.39160      1.17471        -0.007710     -0.002587     -0.002912
      9.18536      1.74488      8.06178        -0.006604     -0.004726     -0.003180
      9.34934     12.91580      1.16349        -0.004355      0.002978      0.007178
      7.36586      9.24853      8.06396        -0.010115     -0.000569      0.002215
     -0.27547     -1.52130      5.71615         0.015520      0.003057     -0.004678
     -2.27895     -5.16743     12.56380         0.011353      0.000706      0.001461
     -2.09720      5.98392      5.70714         0.006542     -0.000947     -0.008923
     -4.07453      2.34035     12.58268         0.006379      0.004427      0.006160
      7.11141     -1.53882      5.71579        -0.011167      0.002884     -0.002491
      5.05088     -5.18511     12.58986        -0.001862      0.007477      0.002859
      5.22659      5.98773      5.71426         0.008243     -0.006301     -0.003163
      3.24863      2.34330     12.58297         0.011626     -0.002065      0.001568
      3.77667      2.43315      1.04475        -0.005140     -0.009493      0.013594
      1.75194     -1.21646      8.02803         0.010529      0.004795     -0.003917
      1.97536      9.92986      1.07467        -0.006335      0.001634      0.012254
     -0.02102      6.30219      7.95602        -0.000282      0.005914      0.004172
     11.10439      2.40623      1.07817        -0.011226     -0.003170      0.003124
      9.17290     -1.23836      7.96883        -0.007565     -0.000235      0.000882
      9.30042      9.92916      1.07441        -0.002390     -0.002072      0.009829
      7.31524      6.26980      7.95606        -0.004689     -0.007496      0.003134
     -0.23074      1.46026      5.80802         0.017239     -0.000654     -0.018387
     -2.22288     -2.18697     12.67686         0.003415     -0.000499     -0.005656
     -2.06151      8.96440      5.79571         0.006414      0.006965     -0.014320
     -4.02635      5.31780     12.68487         0.004716      0.001294      0.003965
      7.08937      1.44700      5.81695         0.002404     -0.002843     -0.007589
      5.10068     -2.20093     12.69102         0.003483     -0.002023     -0.008669
      5.28992      8.97343      5.80504         0.002405     -0.001288     -0.007591
      3.29627      5.32830     12.67435         0.008109      0.003207     -0.009549
      3.62403     -0.17957      2.70025         0.002115      0.008880      0.010467
      1.63192     -3.84988      9.62967         0.001801      0.008878     -0.004019
      1.83137      7.32081      2.74310         0.001587      0.003509     -0.001041
     -0.15356      3.69512      9.62231         0.000525      0.004170     -0.007569
     10.95714     -0.20397      2.74371         0.000049      0.004176     -0.000597
      8.97536     -3.85165      9.62361        -0.003225     -0.000710     -0.007725
      9.15604      7.31671      2.74293         0.000407      0.001956      0.001033
      7.17294      3.65814      9.62501        -0.009499     -0.004134     -0.011169
     -0.09175      4.06843      4.13947        -0.000278     -0.005009      0.005048
     -2.07600      0.42444     11.01148         0.005802     -0.005983     -0.006440
     -1.92517     11.55274      4.11744         0.010339     -0.003799      0.006095
     -3.87961      7.92812     11.01751         0.000424     -0.003969      0.005551
      7.22469      4.06190      4.14687        -0.003543     -0.009495      0.003621
      5.24868      0.41142     11.02495        -0.005285     -0.001658     -0.006049
      5.48972     11.57435      4.12524        -0.006311     -0.001994      0.010409
      3.44552      7.93775     11.00629        -0.008834      0.000486     -0.000018
     -1.79450     -1.97873      5.84354        -0.010731     -0.002635     -0.001320
     -3.80219     -5.61853     12.70505        -0.007969     -0.001406     -0.001102
     -3.62300      5.53947      5.84290        -0.001749     -0.002909      0.001758
     -5.60055      1.89715     12.72064        -0.003385     -0.001489     -0.002326
      5.61160     -2.05444      5.87515         0.009976     -0.002258      0.000184
      3.52852     -5.64144     12.72754        -0.001813     -0.002400     -0.001133
      3.69930      5.54872      5.85569        -0.002492     -0.001035      0.000148
      1.72229      1.90000     12.71878        -0.001824     -0.000811     -0.001195
      5.35715      5.84719      1.03384         0.005694      0.002720      0.000343
      3.37075      2.17265      7.93052        -0.000202      0.004264      0.001172
      3.55536     13.34495      1.04608         0.012047      0.003382     -0.001721
      1.56264      9.71551      7.89519         0.004614      0.001830      0.001086
     12.68248      5.83784      1.03982         0.003188      0.002124     -0.001751
     10.70458      2.20914      7.91217         0.004770      0.000324      0.002428
     10.87254     13.36577      1.01765        -0.001963      0.000264      0.000060
      8.89141      9.69230      7.92795         0.004284      0.002386     -0.000662
      3.90144      1.37461      2.26339         0.000323      0.012228     -0.005687
      1.82726     -2.25855      9.26790        -0.003162     -0.005642      0.008618
      2.09841      8.88532      2.31263         0.001267      0.002030     -0.002330
      0.09612      5.26785      9.20586         0.000112      0.002908      0.003992
     11.22307      1.36360      2.31943         0.001434     -0.000279     -0.000739
      9.27992     -2.29006      9.20233         0.003627     -0.003482      0.003621
      9.41726      8.88315      2.31289         0.002874      0.002191      0.000673
      7.44348      5.22049      9.18961         0.001099      0.003410     -0.001036
     -0.34731      2.50094      4.56588        -0.000043      0.002121     -0.001340
     -2.34454     -1.14035     11.44043        -0.001082      0.000955     -0.002593
     -2.22585      9.99532      4.54785        -0.005085     -0.007181      0.005382
     -4.16069      6.36822     11.45348        -0.003763     -0.001075     -0.002439
      6.96648      2.49560      4.58009        -0.000048      0.003430     -0.003448
      4.97560     -1.15205     11.45638        -0.003123     -0.000931     -0.000803
      5.19387     10.01587      4.56126        -0.000016     -0.000704     -0.003678
      3.17911      6.37003     11.43125        -0.001755     -0.005233      0.003567
      5.03971      2.35763      0.09269         0.009775      0.002563     -0.003019
      3.05487     -1.31966      7.12810        -0.007801      0.000599      0.015793
      3.23497      9.85875      0.11193         0.011528      0.000616     -0.004956
      1.24058      6.21697      6.99678         0.003446      0.004891      0.004121
     12.36225      2.32014      0.11386         0.006632      0.000803     -0.002981
     10.42391     -1.32870      6.99805         0.007862     -0.000774      0.001085
     10.56021      9.84369      0.11396         0.008847     -0.000157     -0.001993
      8.57085      6.19897      6.98915         0.003273     -0.002230      0.005263
     -1.49207      1.54502      6.76634        -0.012906      0.003764      0.009040
     -3.47671     -2.11090     13.64701        -0.003767     -0.001723     -0.003474
     -3.31210      9.03006      6.76895        -0.010531     -0.001310      0.005866
     -5.28834      5.37985     13.64310        -0.003347     -0.002427     -0.005549
      5.82572      1.51781      6.77401        -0.003680     -0.003901      0.001073
      3.84665     -2.12378     13.65925        -0.009076     -0.001877      0.001373
      4.02430      9.06707      6.75777        -0.000761     -0.001091      0.000858
      2.03587      5.41247     13.63492        -0.004110     -0.004991     -0.000986
      4.85736     -1.07404      2.12140         0.010534     -0.012489     -0.007006
      2.87524     -4.67230      8.96424        -0.001360      0.001569      0.004543
      3.05760      6.45065      2.11378         0.007657     -0.007244     -0.005224
      1.08314      2.84512      8.98525        -0.005109      0.006895      0.008526
     12.18236     -1.07459      2.11421         0.004383     -0.005426      0.000398
     10.19513     -4.74356      9.01311         0.005652     -0.007681      0.000712
     10.38280      6.44279      2.11755         0.002094     -0.003773      0.002848
      8.40348      2.78031      9.01313         0.000376     -0.002633      0.004838
     -1.32470      4.93268      4.76401        -0.012113      0.014084      0.003817
     -3.30626      1.29211     11.63512        -0.003897      0.007404      0.002133
     -3.09622     12.46970      4.77603        -0.004433      0.008989     -0.002795
     -5.10233      8.82109     11.62251        -0.001419      0.005261     -0.000539
      5.99545      4.93364      4.77049        -0.004665      0.006460      0.003799
      4.02348      1.29275     11.64108        -0.010552      0.011729      0.006907
      4.30026     12.48726      4.75184         0.006459     -0.007272     -0.008909
      2.22308      8.80895     11.64048         0.006375     -0.003918     -0.007548
      3.69131     -0.16033      4.30155        -0.000150      0.004965      0.002332
      1.74154     -3.92444     11.22149        -0.000780      0.000993      0.007429
      1.92148      7.27399      4.34115         0.000574      0.003212      0.001825
     -0.06325      3.63213     11.21998         0.000790      0.003751      0.005772
     11.04744     -0.25939      4.34153        -0.001656      0.000901      0.007369
      9.04416     -3.89705     11.22281        -0.001625      0.001243      0.007347
      9.24595      7.26992      4.34112        -0.000403      0.001529      0.004850
      7.25337      3.61724     11.22340         0.000061     -0.000087      0.008081
     -0.17678      4.11635      2.54082         0.001537     -0.000012     -0.007562
     -2.15989      0.47602      9.41365         0.001261      0.001346      0.001850
     -2.02684     11.62348      2.52315        -0.001008     -0.001381     -0.010560
     -3.95976      7.96191      9.41872        -0.002690      0.002206     -0.009811
      7.13282      4.10995      2.54838        -0.000470     -0.001058     -0.008767
      5.16702      0.45381      9.42641        -0.000901     -0.002560      0.003067
      5.38838     11.62245      2.52746         0.000289     -0.004328     -0.007913
      3.35161      7.99682      9.40889         0.001803     -0.003252     -0.002422
      3.66933      3.89678      1.74629         0.002438      0.012806     -0.000640
      1.63418      0.26770      8.68584        -0.000650      0.009079      0.000592
      1.86319     11.40162      1.76229         0.003171     -0.004837     -0.003619
     -0.13931      7.78428      8.62090        -0.000264     -0.000493      0.000434
     11.00112      3.88155      1.75863         0.001329      0.005963      0.001573
      9.06696      0.23449      8.65316         0.001287      0.000722     -0.003598
      9.19860     11.40660      1.74956         0.001868     -0.001817     -0.000426
      7.20854      7.73889      8.64833         0.002451      0.006044      0.000381
     -0.12240     -0.01409      5.12698        -0.002156     -0.001457      0.001164
     -2.12460     -3.65631     11.98113         0.000168      0.000665      0.000809
     -1.93797      7.49054      5.11719        -0.003174     -0.004476      0.001431
     -3.90968      3.84808     11.99558        -0.003372     -0.009839     -0.000488
      7.20346     -0.02425      5.13019         0.004562     -0.006121      0.003736
      5.20196     -3.67456     12.00694        -0.000667     -0.002835      0.001058
      5.38767      7.49590      5.12806        -0.001307     -0.003881      0.000171
      3.40386      3.85222     11.99632         0.000846     -0.004421     -0.000725
      1.31278      4.53886      4.73228        -0.000154      0.001514     -0.002200
     -0.66959      0.88914     11.60391         0.001008      0.000444      0.000956
     -0.48548     11.95541      4.68269        -0.011747     -0.007933     -0.005866
     -2.46856      8.37721     11.61257        -0.000025     -0.001901     -0.000746
      8.63507      4.52883      4.72816         0.004488     -0.000444      0.000218
      6.65928      0.87214     11.61174         0.002904     -0.001910      0.001017
      6.90528     12.01874      4.71409         0.000458     -0.001745     -0.001305
      4.85686      8.39581     11.59303         0.001643     -0.001317      0.002389
      2.21964     -0.66411      2.12132        -0.006852      0.000024     -0.002458
      0.23311     -4.33516      9.03688        -0.001253     -0.000292      0.001664
      0.42125      6.85690      2.15804        -0.003561      0.000529     -0.003089
     -1.55761      3.21995      9.03218         0.001385      0.004457      0.001454
      9.54700     -0.66402      2.15514        -0.002034     -0.001662     -0.001267
      7.56523     -4.29824      9.02142         0.004430      0.002149      0.004056
      7.74533      6.85141      2.16084        -0.002090      0.001280      0.000394
      5.76572      3.19426      9.03336         0.006195      0.004197      0.002234
      1.16708      1.76470      6.58164         0.000868      0.005527      0.004160
     -0.82017     -1.87818     13.44216        -0.001431      0.003039      0.000600
     -0.66082      9.30360      6.55148        -0.001371     -0.000880      0.000860
     -2.62764      5.63169     13.45565        -0.003555      0.001783     -0.002562
      8.48804      1.75470      6.58864         0.006758     -0.001778      0.012764
      6.50462     -1.89241     13.45327         0.001396      0.002378      0.003232
      6.68559      9.27190      6.58399         0.004402      0.001737      0.005531
      4.69371      5.63748     13.44447        -0.002222      0.000464      0.000057
      2.37441      2.12434      0.28354        -0.007356     -0.000917     -0.007343
      0.38850     -1.53152      7.20324        -0.002403      0.000480     -0.004247
      0.57673      9.61947      0.30469        -0.002957     -0.002943     -0.007023
     -1.41566      5.97153      7.18653        -0.002533     -0.000640     -0.004203
      9.70364      2.09792      0.31101        -0.000159     -0.000309     -0.000855
      7.78054     -1.53804      7.19612         0.009122     -0.003550      0.003186
      7.89963      9.62476      0.30510        -0.003303     -0.002508     -0.007419
      5.91234      5.96376      7.19219         0.002664     -0.003166      0.000813
      3.85222     -1.57966      5.47806         0.003792      0.004102     -0.002438
 -----------------------------------------------------------------------------------
    total drift:                               -0.041914     -0.095756     -0.073326


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.01635874 eV

  energy  without entropy=    -2091.01635874  energy(sigma->0) =    -2091.01635874

 d Force = 0.4971618E-03[-0.336E-03, 0.133E-02]  d Energy = 0.4979413E-03-0.780E-06
 d Force =-0.7467440E+00[-0.751E+00,-0.743E+00]  d Ewald  =-0.7467439E+00-0.160E-06


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


    POTLOK:  cpu time      7.6645: real time      7.7094


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.701E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2279
 eigenvalue spectrum of G is  0.2279


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


    WAVPRE:  cpu time      0.2083: real time      0.2193
    FEWALD:  cpu time      0.2230: real time      0.2242
    ORTHCH:  cpu time      5.9555: real time      5.9878
    POTLOK:  cpu time      7.8719: real time      7.9153
    EDDIAG:  cpu time    128.0987: real time    129.0781
    CHARGE:  cpu time      3.6494: real time      3.6722
 writing wavefunctions
     LOOP+:  cpu time   2825.7415: real time   2887.4792


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




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


    POTLOK:  cpu time      0.2283: real time      0.2297
    SETDIJ:  cpu time      3.0471: real time      3.0658
    TRIAL :  cpu time     91.0381: real time     91.6783
    CORREC:  cpu time     92.4338: real time     93.1142
    CHARGE:  cpu time      0.2539: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    187.0164: real time    188.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4234358E-02  (-0.3496263E-02)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9859753 magnetization       3.5549494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.31894329
  -Hartree energ DENC   =    -27100.31281806
  -exchange      EXHF   =      4806.01126458
  -V(xc)+E(xc)   XCENC  =      1971.02843752
  PAW double counting   =    319039.32634082  -318161.98442053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.53970363
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01212351 eV

  energy without entropy =    -2091.01212351  energy(sigma->0) =    -2091.01212351
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2247: real time      0.2263
    SETDIJ:  cpu time      2.6996: real time      2.7135
    TRIAL :  cpu time     91.4597: real time     92.3203
    CORREC:  cpu time    131.2190: real time    134.9716
    CHARGE:  cpu time      3.2540: real time      3.3752
    --------------------------------------------
      LOOP:  cpu time    228.8579: real time    233.6203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3497043E-02  (-0.6413117E-03)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9865281 magnetization       3.5550307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.31894329
  -Hartree energ DENC   =    -27099.45142021
  -exchange      EXHF   =      4805.99573672
  -V(xc)+E(xc)   XCENC  =      1971.01993104
  PAW double counting   =    319020.73042722  -318143.39316714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.37590399
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01562055 eV

  energy without entropy =    -2091.01562055  energy(sigma->0) =    -2091.01562055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2282: real time      0.2295
    SETDIJ:  cpu time      2.6942: real time      2.7105
    TRIAL :  cpu time     95.0239: real time     96.0939
    CORREC:  cpu time    115.4805: real time    117.9321
    CHARGE:  cpu time      0.2555: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    213.7349: real time    217.2780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6413107E-03  (-0.1136815E-03)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9865018 magnetization       3.5549857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.31894329
  -Hartree energ DENC   =    -27099.73470838
  -exchange      EXHF   =      4806.00794756
  -V(xc)+E(xc)   XCENC  =      1971.02693153
  PAW double counting   =    319018.88064155  -318141.54417014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.11167979
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01626186 eV

  energy without entropy =    -2091.01626186  energy(sigma->0) =    -2091.01626186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2294: real time      0.2309
    SETDIJ:  cpu time      2.7031: real time      2.7183
    TRIAL :  cpu time    102.2292: real time    104.0036
    CORREC:  cpu time    135.0543: real time    138.8269
    CHARGE:  cpu time      3.0330: real time      3.3071
    --------------------------------------------
      LOOP:  cpu time    243.2500: real time    249.0999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137400E-03  (-0.2567805E-04)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9863677 magnetization       3.5548692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.31894329
  -Hartree energ DENC   =    -27099.80015368
  -exchange      EXHF   =      4806.00598102
  -V(xc)+E(xc)   XCENC  =      1971.02653380
  PAW double counting   =    319015.09971331  -318137.76558536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.04164050
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01637560 eV

  energy without entropy =    -2091.01637560  energy(sigma->0) =    -2091.01637560
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2590: real time      0.2605
    SETDIJ:  cpu time      2.6947: real time      2.7102
    TRIAL :  cpu time     94.1278: real time     97.3013
    CORREC:  cpu time    138.9322: real time    144.6589
    CHARGE:  cpu time      0.3286: real time      0.3307
    --------------------------------------------
      LOOP:  cpu time    236.3933: real time    245.3156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568727E-04  (-0.6915915E-05)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9864086 magnetization       3.5548224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.31894329
  -Hartree energ DENC   =    -27099.77185024
  -exchange      EXHF   =      4806.00289850
  -V(xc)+E(xc)   XCENC  =      1971.02507459
  PAW double counting   =    319015.73434400  -318138.39952176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.06612218
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01640129 eV

  energy without entropy =    -2091.01640129  energy(sigma->0) =    -2091.01640129
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2297: real time      0.2311
    SETDIJ:  cpu time      2.7003: real time      2.7153
    TRIAL :  cpu time     96.3209: real time    100.3412
    CORREC:  cpu time     90.5434: real time     91.1011
    CHARGE:  cpu time      0.2552: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time    190.0504: real time    194.6590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6893201E-05  (-0.2449551E-05)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9864821 magnetization       3.5548143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.31894329
  -Hartree energ DENC   =    -27099.76466459
  -exchange      EXHF   =      4806.00266419
  -V(xc)+E(xc)   XCENC  =      1971.02492535
  PAW double counting   =    319018.07419527  -318140.73891829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.07338591
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01640818 eV

  energy without entropy =    -2091.01640818  energy(sigma->0) =    -2091.01640818
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2243: real time      0.2257
    SETDIJ:  cpu time      2.7017: real time      2.7159
    TRIAL :  cpu time    100.9602: real time    103.9148
    CORREC:  cpu time     98.4416: real time    100.6508
    CHARGE:  cpu time      3.4302: real time      3.4489
    --------------------------------------------
      LOOP:  cpu time    205.7702: real time    210.9705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2437968E-05  (-0.1129123E-05)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9865106 magnetization       3.5548086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.31894329
  -Hartree energ DENC   =    -27099.77523039
  -exchange      EXHF   =      4806.00346360
  -V(xc)+E(xc)   XCENC  =      1971.02530755
  PAW double counting   =    319019.81747690  -318142.48221118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.06399290
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01641062 eV

  energy without entropy =    -2091.01641062  energy(sigma->0) =    -2091.01641062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7371: real time      0.7414
    SETDIJ:  cpu time      2.7033: real time      2.7179
    TRIAL :  cpu time     92.6369: real time     93.2023
    CORREC:  cpu time     95.3922: real time     96.0128
    CHARGE:  cpu time      0.2558: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time    191.7903: real time    193.0078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128502E-05  (-0.5140700E-06)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9864987 magnetization       3.5547941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.31894329
  -Hartree energ DENC   =    -27099.78373538
  -exchange      EXHF   =      4806.00379161
  -V(xc)+E(xc)   XCENC  =      1971.02548643
  PAW double counting   =    319020.65959677  -318143.32433905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.05598793
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01641175 eV

  energy without entropy =    -2091.01641175  energy(sigma->0) =    -2091.01641175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2300: real time      0.2315
    SETDIJ:  cpu time      2.7020: real time      2.7156
    TRIAL :  cpu time    105.1126: real time    107.6944
    CORREC:  cpu time     97.3591: real time     98.9212
    EDDIAG:  cpu time    124.3382: real time    126.0794
    CHARGE:  cpu time      3.4928: real time      3.5098
    --------------------------------------------
      LOOP:  cpu time    333.2356: real time    339.1651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5142110E-06  (-0.2229097E-06)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9864967 magnetization       3.5547843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.31894329
  -Hartree energ DENC   =    -27099.78248678
  -exchange      EXHF   =      4806.00318033
  -V(xc)+E(xc)   XCENC  =      1971.02531900
  PAW double counting   =    319020.92689493  -318143.59151310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.05680070
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01641226 eV

  energy without entropy =    -2091.01641226  energy(sigma->0) =    -2091.01641226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8504


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2259       2  -5.2028       3  -5.1628       4  -5.2145       5  -5.2395
       6  -5.2359       7  -5.1965       8  -5.2351       9  -5.2445      10  -5.2267
      11  -5.2334      12  -5.2172      13  -5.2529      14  -5.1694      15  -5.2296
      16  -5.2412      17 -70.7575      18 -70.8233      19 -70.8189      20 -70.7947
      21 -70.8140      22 -70.8114      23 -70.8045      24 -70.8280      25 -70.8090
      26 -70.8135      27 -70.7951      28 -70.8201      29 -70.8040      30 -70.8308
      31 -70.8412      32 -82.0612      33 -82.0638      34 -82.0778      35 -82.0798
      36 -82.0696      37 -82.0624      38 -82.0502      39 -82.0491      40 -82.0522
      41 -82.0639      42 -82.0520      43 -82.0495      44 -81.9773      45 -82.0621
      46 -82.0665      47 -82.0600      48 -82.0068      49 -82.0015      50 -82.0501
      51 -82.0562      52 -82.0594      53 -82.0192      54 -82.0463      55 -82.0456
      56 -82.0449      57 -82.0625      58 -82.0560      59 -82.0466      60 -82.0565
      61 -82.0463      62 -82.0542      63 -82.0504      64 -81.6994      65 -81.6855
      66 -81.7162      67 -81.7159      68 -81.7106      69 -81.7176      70 -81.7181
      71 -81.7076      72 -81.7148      73 -81.6960      74 -81.7123      75 -81.7179
      76 -81.7221      77 -81.7070      78 -81.6999      79 -81.7125      80 -63.4518
      81 -63.4886      82 -63.4799      83 -63.4789      84 -63.4802      85 -63.4933
      86 -63.4887      87 -63.4799      88 -63.4940      89 -63.4769      90 -63.4940
      91 -63.4791      92 -63.4909      93 -63.4799      94 -63.4780      95 -63.4707
      96 -64.2930      97 -64.2958      98 -64.3081      99 -64.3062     100 -64.3087
     101 -64.3092     102 -64.3074     103 -64.3087     104 -64.3076     105 -64.3036
     106 -64.3337     107 -64.3095     108 -64.3108     109 -64.3013     110 -64.3169
     111 -64.3105     112 -63.3795     113 -63.4383     114 -63.3926     115 -63.3952
     116 -63.4023     117 -63.3905     118 -63.3824     119 -63.3928     120 -63.3868
     121 -63.4048     122 -63.3908     123 -63.3851     124 -63.3909     125 -63.3854
     126 -63.3894     127 -63.3933     128 -64.2294     129 -64.2020     130 -64.2063
     131 -64.2032     132 -64.1913     133 -64.1934     134 -64.2044     135 -64.1958
     136 -64.1996     137 -64.1834     138 -64.2289     139 -64.2096     140 -64.2055
     141 -64.1985     142 -64.1789     143 -64.1960     144 -63.2931     145 -63.1388
     146 -63.1742     147 -63.1787     148 -63.1715     149 -63.1642     150 -63.1723
     151 -63.1653     152 -63.1788     153 -63.1574     154 -63.2036     155 -63.1705
     156 -63.1775     157 -63.1576     158 -63.1790     159 -63.1703     160 -64.1971
     161 -64.2169     162 -64.1992     163 -64.1933     164 -64.2054     165 -64.2025
     166 -64.1848     167 -64.1939     168 -64.1973     169 -64.2051     170 -64.1942
     171 -64.1933     172 -64.1961     173 -64.1959     174 -64.1989     175 -64.1977
     176 -63.1659     177 -63.1526     178 -63.2889     179 -63.1740     180 -63.1643
     181 -63.1569     182 -63.1576     183 -63.1601     184 -63.1986     185 -63.1579
     186 -63.1675     187 -63.1638     188 -63.1598     189 -63.1697     190 -63.1629
     191 -63.1584     192 -64.2760     193 -64.2918     194 -64.2734     195 -64.2896
     196 -64.2860     197 -64.2734     198 -64.2744     199 -64.2746     200 -64.2788
     201 -64.2967     202 -64.2766     203 -64.2687     204 -64.2813     205 -64.2511
     206 -64.2732     207 -64.2790     208 -41.9949



 E-fermi :  -1.5070     XC(G=0):  -6.3793     alpha+bet : -9.1601

 Fermi energy:         5.9739479367

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7479      1.00000
      2     -23.7216      1.00000
      3     -23.7153      1.00000
      4     -23.7116      1.00000
      5     -23.5932      1.00000
      6     -23.5889      1.00000
      7     -23.5761      1.00000
      8     -23.5734      1.00000
      9     -23.3414      1.00000
     10     -23.3148      1.00000
     11     -23.3049      1.00000
     12     -23.2917      1.00000
     13     -23.2878      1.00000
     14     -23.2715      1.00000
     15     -23.2575      1.00000
     16     -23.2406      1.00000
     17     -23.0550      1.00000
     18     -23.0333      1.00000
     19     -23.0187      1.00000
     20     -23.0028      1.00000
     21     -22.9934      1.00000
     22     -22.9893      1.00000
     23     -22.9780      1.00000
     24     -22.9765      1.00000
     25     -22.9711      1.00000
     26     -22.9689      1.00000
     27     -22.9532      1.00000
     28     -22.9488      1.00000
     29     -22.6127      1.00000
     30     -22.5823      1.00000
     31     -22.5664      1.00000
     32     -22.5494      1.00000
     33     -22.4444      1.00000
     34     -22.3803      1.00000
     35     -22.3638      1.00000
     36     -22.3538      1.00000
     37     -22.3508      1.00000
     38     -22.3343      1.00000
     39     -22.3203      1.00000
     40     -22.3132      1.00000
     41     -22.3073      1.00000
     42     -22.2992      1.00000
     43     -22.2890      1.00000
     44     -22.2759      1.00000
     45     -21.8612      1.00000
     46     -21.8565      1.00000
     47     -21.8526      1.00000
     48     -21.8492      1.00000
     49     -21.8465      1.00000
     50     -21.8432      1.00000
     51     -21.8428      1.00000
     52     -21.8410      1.00000
     53     -21.8394      1.00000
     54     -21.8393      1.00000
     55     -21.8386      1.00000
     56     -21.8372      1.00000
     57     -21.8345      1.00000
     58     -21.8305      1.00000
     59     -21.8296      1.00000
     60     -21.8288      1.00000
     61     -21.8247      1.00000
     62     -21.8226      1.00000
     63     -21.8171      1.00000
     64     -21.8133      1.00000
     65     -21.7384      1.00000
     66     -21.5516      1.00000
     67     -21.5234      1.00000
     68     -21.5023      1.00000
     69     -21.4967      1.00000
     70     -21.4839      1.00000
     71     -21.4266      1.00000
     72     -21.4179      1.00000
     73     -21.4095      1.00000
     74     -21.3895      1.00000
     75     -21.3849      1.00000
     76     -21.3756      1.00000
     77     -21.3699      1.00000
     78     -21.3666      1.00000
     79     -21.3592      1.00000
     80     -21.2958      1.00000
     81     -21.2739      1.00000
     82     -21.2214      1.00000
     83     -21.1736      1.00000
     84     -21.1498      1.00000
     85     -21.1354      1.00000
     86     -21.1316      1.00000
     87     -21.1280      1.00000
     88     -21.1004      1.00000
     89     -21.0975      1.00000
     90     -21.0769      1.00000
     91     -21.0667      1.00000
     92     -21.0592      1.00000
     93     -21.0427      1.00000
     94     -21.0267      1.00000
     95     -21.0214      1.00000
     96     -21.0140      1.00000
     97     -21.0040      1.00000
     98     -21.0031      1.00000
     99     -20.9980      1.00000
    100     -20.9883      1.00000
    101     -20.9822      1.00000
    102     -20.9772      1.00000
    103     -20.9718      1.00000
    104     -20.9666      1.00000
    105     -20.9621      1.00000
    106     -20.9598      1.00000
    107     -20.9589      1.00000
    108     -20.9546      1.00000
    109     -20.9358      1.00000
    110     -20.9257      1.00000
    111     -20.9177      1.00000
    112     -20.9161      1.00000
    113     -20.8241      1.00000
    114     -20.7815      1.00000
    115     -20.7751      1.00000
    116     -20.7690      1.00000
    117     -20.7651      1.00000
    118     -20.7596      1.00000
    119     -20.7576      1.00000
    120     -20.7516      1.00000
    121     -20.7002      1.00000
    122     -20.5989      1.00000
    123     -20.5977      1.00000
    124     -20.5970      1.00000
    125     -20.5938      1.00000
    126     -20.5904      1.00000
    127     -20.5892      1.00000
    128     -20.5864      1.00000
    129     -13.5351      1.00000
    130     -13.5260      1.00000
    131     -13.5243      1.00000
    132     -13.5190      1.00000
    133     -13.5180      1.00000
    134     -13.5160      1.00000
    135     -13.5150      1.00000
    136     -13.5116      1.00000
    137     -13.5087      1.00000
    138     -13.5077      1.00000
    139     -13.5058      1.00000
    140     -13.5023      1.00000
    141     -13.5014      1.00000
    142     -13.4968      1.00000
    143     -13.4956      1.00000
    144     -13.4944      1.00000
    145     -13.4922      1.00000
    146     -13.4891      1.00000
    147     -13.4860      1.00000
    148     -13.4846      1.00000
    149     -13.4837      1.00000
    150     -13.4835      1.00000
    151     -13.4803      1.00000
    152     -13.4782      1.00000
    153     -13.4730      1.00000
    154     -13.4713      1.00000
    155     -13.4590      1.00000
    156     -13.4583      1.00000
    157     -13.4543      1.00000
    158     -13.4530      1.00000
    159     -13.4530      1.00000
    160     -13.4494      1.00000
    161     -13.4473      1.00000
    162     -13.4464      1.00000
    163     -13.4442      1.00000
    164     -13.4395      1.00000
    165     -13.4380      1.00000
    166     -13.4371      1.00000
    167     -13.4341      1.00000
    168     -13.4318      1.00000
    169     -13.4299      1.00000
    170     -13.4259      1.00000
    171     -13.4224      1.00000
    172     -13.4199      1.00000
    173     -13.4129      1.00000
    174     -13.4023      1.00000
    175     -13.3830      1.00000
    176     -13.3730      1.00000
    177     -11.5596      1.00000
    178     -11.4501      1.00000
    179     -11.3861      1.00000
    180     -11.3505      1.00000
    181     -10.9598      1.00000
    182     -10.9541      1.00000
    183     -10.8490      1.00000
    184     -10.8286      1.00000
    185     -10.7941      1.00000
    186     -10.7337      1.00000
    187     -10.7299      1.00000
    188     -10.6925      1.00000
    189     -10.6822      1.00000
    190     -10.6148      1.00000
    191     -10.5723      1.00000
    192     -10.5199      1.00000
    193     -10.1856      1.00000
    194     -10.1558      1.00000
    195     -10.1068      1.00000
    196     -10.0891      1.00000
    197     -10.0468      1.00000
    198     -10.0051      1.00000
    199      -9.9571      1.00000
    200      -9.9245      1.00000
    201      -9.8959      1.00000
    202      -9.8346      1.00000
    203      -9.7997      1.00000
    204      -9.7831      1.00000
    205      -9.2517      1.00000
    206      -9.1767      1.00000
    207      -9.1446      1.00000
    208      -9.0595      1.00000
    209      -8.9994      1.00000
    210      -8.9217      1.00000
    211      -8.9026      1.00000
    212      -8.8875      1.00000
    213      -8.8650      1.00000
    214      -8.8482      1.00000
    215      -8.8105      1.00000
    216      -8.7761      1.00000
    217      -8.6861      1.00000
    218      -8.6457      1.00000
    219      -8.5896      1.00000
    220      -8.5536      1.00000
    221      -8.4358      1.00000
    222      -8.4113      1.00000
    223      -8.3763      1.00000
    224      -8.3690      1.00000
    225      -8.3405      1.00000
    226      -8.1813      1.00000
    227      -8.1699      1.00000
    228      -8.0793      1.00000
    229      -8.0171      1.00000
    230      -7.9863      1.00000
    231      -7.9846      1.00000
    232      -7.9745      1.00000
    233      -7.9640      1.00000
    234      -7.9486      1.00000
    235      -7.9388      1.00000
    236      -7.9363      1.00000
    237      -7.9102      1.00000
    238      -7.8707      1.00000
    239      -7.8499      1.00000
    240      -7.8382      1.00000
    241      -7.8177      1.00000
    242      -7.8078      1.00000
    243      -7.7834      1.00000
    244      -7.7490      1.00000
    245      -7.7197      1.00000
    246      -7.7082      1.00000
    247      -7.6928      1.00000
    248      -7.6403      1.00000
    249      -7.5878      1.00000
    250      -7.5603      1.00000
    251      -7.5497      1.00000
    252      -7.5339      1.00000
    253      -7.5001      1.00000
    254      -7.4801      1.00000
    255      -7.4501      1.00000
    256      -7.4134      1.00000
    257      -7.4047      1.00000
    258      -7.3811      1.00000
    259      -7.3640      1.00000
    260      -7.3300      1.00000
    261      -7.0956      1.00000
    262      -6.8366      1.00000
    263      -6.8310      1.00000
    264      -6.8181      1.00000
    265      -6.8056      1.00000
    266      -6.7994      1.00000
    267      -6.7769      1.00000
    268      -6.7721      1.00000
    269      -6.7658      1.00000
    270      -6.7547      1.00000
    271      -6.7492      1.00000
    272      -6.6965      1.00000
    273      -6.6705      1.00000
    274      -6.6400      1.00000
    275      -6.6182      1.00000
    276      -6.6054      1.00000
    277      -6.6014      1.00000
    278      -6.5790      1.00000
    279      -6.5534      1.00000
    280      -6.5143      1.00000
    281      -6.4610      1.00000
    282      -6.4510      1.00000
    283      -6.4400      1.00000
    284      -6.4330      1.00000
    285      -6.4244      1.00000
    286      -6.3982      1.00000
    287      -6.3937      1.00000
    288      -6.3769      1.00000
    289      -6.3238      1.00000
    290      -6.3194      1.00000
    291      -6.3061      1.00000
    292      -6.2784      1.00000
    293      -6.2704      1.00000
    294      -6.2604      1.00000
    295      -6.2416      1.00000
    296      -6.2072      1.00000
    297      -6.1841      1.00000
    298      -6.1789      1.00000
    299      -6.1599      1.00000
    300      -6.1505      1.00000
    301      -6.1294      1.00000
    302      -6.1150      1.00000
    303      -6.1066      1.00000
    304      -6.0753      1.00000
    305      -6.0519      1.00000
    306      -6.0162      1.00000
    307      -5.9457      1.00000
    308      -5.9290      1.00000
    309      -5.8829      1.00000
    310      -5.8406      1.00000
    311      -5.8217      1.00000
    312      -5.7912      1.00000
    313      -5.7820      1.00000
    314      -5.7544      1.00000
    315      -5.7337      1.00000
    316      -5.6112      1.00000
    317      -5.5748      1.00000
    318      -5.5322      1.00000
    319      -5.4909      1.00000
    320      -5.4558      1.00000
    321      -5.4265      1.00000
    322      -5.4010      1.00000
    323      -5.3943      1.00000
    324      -5.3866      1.00000
    325      -5.3642      1.00000
    326      -5.3495      1.00000
    327      -5.3388      1.00000
    328      -5.3225      1.00000
    329      -5.3087      1.00000
    330      -5.2842      1.00000
    331      -5.2317      1.00000
    332      -5.1934      1.00000
    333      -5.1846      1.00000
    334      -5.1553      1.00000
    335      -5.1188      1.00000
    336      -5.0985      1.00000
    337      -5.0707      1.00000
    338      -5.0223      1.00000
    339      -5.0082      1.00000
    340      -4.9938      1.00000
    341      -4.9840      1.00000
    342      -4.9816      1.00000
    343      -4.9641      1.00000
    344      -4.9560      1.00000
    345      -4.9430      1.00000
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    731      11.8064      0.00000
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    768      12.6671      0.00000
 Fermi energy:        -1.5069738471

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7396      1.00000
      2     -23.7131      1.00000
      3     -23.7059      1.00000
      4     -23.7042      1.00000
      5     -23.5869      1.00000
      6     -23.5792      1.00000
      7     -23.5684      1.00000
      8     -23.5653      1.00000
      9     -23.3317      1.00000
     10     -23.3059      1.00000
     11     -23.2938      1.00000
     12     -23.2839      1.00000
     13     -23.2779      1.00000
     14     -23.2618      1.00000
     15     -23.2489      1.00000
     16     -23.2321      1.00000
     17     -23.0433      1.00000
     18     -23.0245      1.00000
     19     -23.0060      1.00000
     20     -22.9958      1.00000
     21     -22.9866      1.00000
     22     -22.9805      1.00000
     23     -22.9707      1.00000
     24     -22.9683      1.00000
     25     -22.9629      1.00000
     26     -22.9582      1.00000
     27     -22.9448      1.00000
     28     -22.9399      1.00000
     29     -22.6009      1.00000
     30     -22.5723      1.00000
     31     -22.5530      1.00000
     32     -22.5415      1.00000
     33     -22.4338      1.00000
     34     -22.3709      1.00000
     35     -22.3515      1.00000
     36     -22.3465      1.00000
     37     -22.3402      1.00000
     38     -22.3241      1.00000
     39     -22.3105      1.00000
     40     -22.3032      1.00000
     41     -22.2988      1.00000
     42     -22.2895      1.00000
     43     -22.2795      1.00000
     44     -22.2669      1.00000
     45     -21.8519      1.00000
     46     -21.8485      1.00000
     47     -21.8429      1.00000
     48     -21.8417      1.00000
     49     -21.8394      1.00000
     50     -21.8363      1.00000
     51     -21.8360      1.00000
     52     -21.8344      1.00000
     53     -21.8329      1.00000
     54     -21.8324      1.00000
     55     -21.8318      1.00000
     56     -21.8307      1.00000
     57     -21.8281      1.00000
     58     -21.8237      1.00000
     59     -21.8231      1.00000
     60     -21.8223      1.00000
     61     -21.8177      1.00000
     62     -21.8156      1.00000
     63     -21.8101      1.00000
     64     -21.8069      1.00000
     65     -21.7250      1.00000
     66     -21.5401      1.00000
     67     -21.5147      1.00000
     68     -21.4931      1.00000
     69     -21.4868      1.00000
     70     -21.4700      1.00000
     71     -21.4185      1.00000
     72     -21.4105      1.00000
     73     -21.4007      1.00000
     74     -21.3824      1.00000
     75     -21.3768      1.00000
     76     -21.3691      1.00000
     77     -21.3640      1.00000
     78     -21.3598      1.00000
     79     -21.3531      1.00000
     80     -21.2546      1.00000
     81     -21.2122      1.00000
     82     -21.1496      1.00000
     83     -21.1293      1.00000
     84     -21.1251      1.00000
     85     -21.1010      1.00000
     86     -21.0854      1.00000
     87     -21.0771      1.00000
     88     -21.0729      1.00000
     89     -21.0681      1.00000
     90     -21.0547      1.00000
     91     -21.0252      1.00000
     92     -21.0222      1.00000
     93     -21.0194      1.00000
     94     -21.0041      1.00000
     95     -21.0011      1.00000
     96     -20.9951      1.00000
     97     -20.9893      1.00000
     98     -20.9782      1.00000
     99     -20.9766      1.00000
    100     -20.9672      1.00000
    101     -20.9605      1.00000
    102     -20.9574      1.00000
    103     -20.9533      1.00000
    104     -20.9531      1.00000
    105     -20.9487      1.00000
    106     -20.9428      1.00000
    107     -20.9282      1.00000
    108     -20.9150      1.00000
    109     -20.9113      1.00000
    110     -20.8967      1.00000
    111     -20.8778      1.00000
    112     -20.7759      1.00000
    113     -20.7671      1.00000
    114     -20.7635      1.00000
    115     -20.7594      1.00000
    116     -20.7537      1.00000
    117     -20.7517      1.00000
    118     -20.7460      1.00000
    119     -20.7273      1.00000
    120     -20.5932      1.00000
    121     -20.5919      1.00000
    122     -20.5911      1.00000
    123     -20.5879      1.00000
    124     -20.5846      1.00000
    125     -20.5835      1.00000
    126     -20.5805      1.00000
    127     -20.5581      1.00000
    128     -20.4429      1.00000
    129     -13.5318      1.00000
    130     -13.5227      1.00000
    131     -13.5211      1.00000
    132     -13.5159      1.00000
    133     -13.5148      1.00000
    134     -13.5129      1.00000
    135     -13.5119      1.00000
    136     -13.5085      1.00000
    137     -13.5056      1.00000
    138     -13.5047      1.00000
    139     -13.5019      1.00000
    140     -13.4991      1.00000
    141     -13.4985      1.00000
    142     -13.4938      1.00000
    143     -13.4927      1.00000
    144     -13.4915      1.00000
    145     -13.4893      1.00000
    146     -13.4862      1.00000
    147     -13.4832      1.00000
    148     -13.4818      1.00000
    149     -13.4809      1.00000
    150     -13.4807      1.00000
    151     -13.4771      1.00000
    152     -13.4754      1.00000
    153     -13.4702      1.00000
    154     -13.4686      1.00000
    155     -13.4563      1.00000
    156     -13.4554      1.00000
    157     -13.4516      1.00000
    158     -13.4502      1.00000
    159     -13.4497      1.00000
    160     -13.4465      1.00000
    161     -13.4445      1.00000
    162     -13.4436      1.00000
    163     -13.4412      1.00000
    164     -13.4367      1.00000
    165     -13.4353      1.00000
    166     -13.4344      1.00000
    167     -13.4313      1.00000
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    765      12.5350      0.00000
    766      12.5707      0.00000
    767      12.5882      0.00000
    768      12.6649      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
-14.257  -0.000  -0.014 -13.290  -0.000  -0.013   0.001  -0.002
 -0.000 -14.281  -0.003  -0.000 -13.312  -0.003  -0.001   0.002
 -0.014  -0.003 -14.288  -0.013  -0.003 -13.318   0.001  -0.001
-13.290  -0.000  -0.013 -12.387  -0.000  -0.012   0.001  -0.002
 -0.000 -13.312  -0.003  -0.000 -12.407  -0.003  -0.001   0.002
 -0.013  -0.003 -13.318  -0.012  -0.003 -12.413   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.256  -0.000  -0.014 -13.289  -0.000  -0.013   0.001  -0.002
 -0.000 -14.280  -0.004  -0.000 -13.311  -0.003  -0.001   0.002
 -0.014  -0.004 -14.287  -0.013  -0.003 -13.317   0.001  -0.001
-13.289  -0.000  -0.013 -12.386  -0.000  -0.012   0.001  -0.002
 -0.000 -13.311  -0.003  -0.000 -12.406  -0.003  -0.001   0.002
 -0.013  -0.003 -13.317  -0.012  -0.003 -12.412   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.079  -0.145  -0.838  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.079   2.592  -0.018  -0.082  -0.619   0.014  -0.052   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.145  -0.018   2.483   0.132   0.014  -0.516   0.034  -0.001  -0.010  -0.004  -0.011  -0.025   0.008
 -0.838  -0.082   0.132   0.853   0.085  -0.118  -0.047  -0.002  -0.008  -0.006  -0.011   0.004   0.015
 -0.082  -0.619   0.014   0.085   0.658  -0.009   0.057   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.516  -0.118  -0.009   0.561  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.052   0.034  -0.047   0.057  -0.038   0.283   0.014  -0.008   0.007  -0.002   0.001  -0.011
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.014   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.010  -0.008   0.004   0.011  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.006  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021   0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003  -0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.006   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001   0.000   0.003   0.002   0.000  -0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.006   0.000  -0.002  -0.006  -0.000   0.046   0.001   0.001   0.000  -0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   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  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -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   0.001   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.034   0.032   6.105
    2        0.041   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.032   6.105
    7        0.041   6.036   0.033   6.109
    8        0.040   6.034   0.031   6.105
    9        0.040   6.033   0.031   6.105
   10        0.040   6.034   0.032   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.037   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.105
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.426   0.469   0.000   0.895
   21        0.425   0.469   0.000   0.894
   22        0.425   0.469   0.000   0.893
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.892
   25        0.425   0.468   0.000   0.893
   26        0.425   0.469   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.425   0.468   0.000   0.893
   29        0.425   0.468   0.000   0.893
   30        0.424   0.467   0.000   0.891
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.692
   33        0.665   1.025   0.000   1.690
   34        0.665   1.025   0.000   1.689
   35        0.664   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.665   1.025   0.000   1.690
   38        0.665   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.665   1.028   0.000   1.693
   41        0.665   1.026   0.000   1.691
   42        0.665   1.026   0.000   1.692
   43        0.665   1.026   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.025   0.000   1.690
   48        0.669   1.033   0.000   1.702
   49        0.670   1.032   0.000   1.703
   50        0.666   1.027   0.000   1.693
   51        0.666   1.025   0.000   1.691
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.026   0.000   1.692
   55        0.667   1.027   0.000   1.694
   56        0.667   1.027   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.667   1.026   0.000   1.693
   59        0.667   1.027   0.000   1.694
   60        0.666   1.025   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.666   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.693
   64        0.670   1.030   0.000   1.700
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.668   1.026   0.000   1.694
   68        0.668   1.026   0.000   1.694
   69        0.668   1.025   0.000   1.693
   70        0.668   1.025   0.000   1.693
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.695
   74        0.670   1.030   0.000   1.700
   75        0.668   1.026   0.000   1.694
   76        0.668   1.025   0.000   1.693
   77        0.668   1.026   0.000   1.694
   78        0.669   1.028   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.701   0.000   5.260
   81        1.558   3.697   0.000   5.255
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.697   0.000   5.254
   87        1.558   3.697   0.000   5.255
   88        1.558   3.697   0.000   5.255
   89        1.558   3.698   0.000   5.255
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.254
   92        1.558   3.696   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.698   0.000   5.256
   96        1.560   3.736   0.000   5.296
   97        1.559   3.732   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.727   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.559   3.728   0.000   5.287
  107        1.559   3.730   0.000   5.288
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.287
  110        1.558   3.728   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.559   3.705   0.000   5.265
  113        1.563   3.652   0.000   5.215
  114        1.559   3.701   0.000   5.259
  115        1.559   3.701   0.000   5.259
  116        1.558   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.701   0.000   5.260
  121        1.558   3.701   0.000   5.259
  122        1.559   3.703   0.000   5.261
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.702   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.701   0.000   5.260
  128        1.557   3.745   0.000   5.302
  129        1.556   3.742   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.746   0.000   5.303
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.557   3.749   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.746   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.557   3.747   0.000   5.304
  144        1.565   3.636   0.000   5.201
  145        1.561   3.692   0.000   5.253
  146        1.560   3.686   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.686   0.000   5.247
  150        1.560   3.686   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.246
  153        1.560   3.686   0.000   5.247
  154        1.561   3.687   0.000   5.248
  155        1.561   3.687   0.000   5.247
  156        1.560   3.686   0.000   5.246
  157        1.561   3.687   0.000   5.248
  158        1.560   3.685   0.000   5.246
  159        1.560   3.685   0.000   5.246
  160        1.563   3.725   0.000   5.287
  161        1.563   3.722   0.000   5.284
  162        1.563   3.723   0.000   5.286
  163        1.562   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.286
  165        1.562   3.724   0.000   5.286
  166        1.562   3.724   0.000   5.286
  167        1.562   3.724   0.000   5.286
  168        1.563   3.724   0.000   5.287
  169        1.562   3.723   0.000   5.285
  170        1.563   3.724   0.000   5.287
  171        1.563   3.723   0.000   5.286
  172        1.562   3.723   0.000   5.286
  173        1.562   3.724   0.000   5.286
  174        1.562   3.723   0.000   5.286
  175        1.562   3.724   0.000   5.286
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.693   0.000   5.254
  181        1.561   3.693   0.000   5.253
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.255
  186        1.561   3.693   0.000   5.254
  187        1.561   3.693   0.000   5.254
  188        1.561   3.693   0.000   5.253
  189        1.560   3.691   0.000   5.252
  190        1.561   3.693   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.561   3.731   0.000   5.292
  194        1.560   3.730   0.000   5.291
  195        1.561   3.731   0.000   5.292
  196        1.560   3.732   0.000   5.292
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.733   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.734   0.000   5.295
  202        1.561   3.732   0.000   5.293
  203        1.561   3.732   0.000   5.293
  204        1.561   3.732   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.732   0.000   5.293
  207        1.561   3.732   0.000   5.293
  208        0.444   0.676   5.759   6.879
--------------------------------------------------
tot        239.104 628.715   6.269 874.088



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.006   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.001   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    181.5648: real time    182.8660
    FORNL :  cpu time      0.6723: real time      0.6763
    STRESS:  cpu time      2.1206: real time      2.1325
    FORCOR:  cpu time      0.2000: real time      0.2010
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14543.45763-13328.78034-14547.74172   334.40111  -208.32671   904.83235
  Hartree  8682.31342  9762.01916  8655.44853   205.56174  -165.73683   713.97075
  E(xc)   -3264.80444 -3260.75021 -3263.74717    -1.09938    -0.06412     0.19895
  Local   -9978.22662-12255.40567 -9925.29493  -537.69723   380.43658 -1615.96738
  n-local  -525.43126  -577.86399  -544.04408    14.71615     0.22027    -1.59234
  augment   650.43859   657.85163   652.82052    -3.42112    -0.09046    -0.61528
  Kinetic 19633.16844 19651.17039 19637.12931    -8.81048     4.74630    -1.73351
  Fock    -3086.33035 -3083.72015 -3086.86953    -0.64691    -0.88702     0.44086
  -------------------------------------------------------------------------------------
  Total     -35.10947   -38.25879   -25.07870     3.00387    10.29802    -0.46561
  in kB     -18.56030   -20.22515   -13.25762     1.58797     5.44395    -0.24614
  external pressure =      -17.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.370E+01 -.247E+02 0.288E+02   -.403E+01 0.243E+02 -.284E+02   0.242E+00 0.295E+00 -.339E+00
   0.180E+01 -.722E+01 0.182E+02   -.214E+01 0.691E+01 -.178E+02   0.250E+00 0.229E+00 -.292E+00
   -.102E+02 0.188E+02 0.335E+02   0.986E+01 -.190E+02 -.330E+02   0.280E+00 0.125E+00 -.418E+00
   0.372E+01 -.793E+01 0.283E+02   -.401E+01 0.760E+01 -.278E+02   0.206E+00 0.239E+00 -.362E+00
   0.550E+01 -.663E+01 0.298E+02   -.577E+01 0.638E+01 -.293E+02   0.200E+00 0.187E+00 -.390E+00
   0.592E+01 -.462E+01 0.235E+02   -.622E+01 0.434E+01 -.231E+02   0.219E+00 0.205E+00 -.352E+00
   0.793E+01 -.289E+01 0.271E+02   -.830E+01 0.263E+01 -.266E+02   0.268E+00 0.194E+00 -.352E+00
   0.547E+01 -.584E+01 0.270E+02   -.579E+01 0.556E+01 -.265E+02   0.235E+00 0.210E+00 -.362E+00
   -.116E+00 0.251E+01 -.239E+02   0.395E+00 -.222E+01 0.234E+02   -.203E+00 -.214E+00 0.377E+00
   -.465E+00 0.738E+01 -.282E+02   0.745E+00 -.711E+01 0.277E+02   -.203E+00 -.193E+00 0.375E+00
   -.519E+01 0.111E+02 -.229E+02   0.545E+01 -.108E+02 0.224E+02   -.189E+00 -.191E+00 0.384E+00
   -.264E+01 0.641E+01 -.272E+02   0.297E+01 -.611E+01 0.267E+02   -.241E+00 -.217E+00 0.381E+00
   -.864E+01 0.150E+01 -.225E+02   0.897E+01 -.121E+01 0.221E+02   -.243E+00 -.214E+00 0.345E+00
   -.156E+02 0.119E+02 -.545E+02   0.159E+02 -.116E+02 0.539E+02   -.155E+00 -.235E+00 0.488E+00
   -.329E+01 0.857E+01 -.267E+02   0.363E+01 -.826E+01 0.262E+02   -.248E+00 -.228E+00 0.370E+00
   -.623E+01 0.221E+01 -.273E+02   0.651E+01 -.195E+01 0.268E+02   -.202E+00 -.192E+00 0.362E+00
   -.143E+02 -.358E+01 -.561E+01   0.134E+02 0.335E+01 0.486E+01   0.957E+00 0.252E+00 0.780E+00
   -.122E+02 -.702E+01 -.601E+01   0.115E+02 0.634E+01 0.517E+01   0.757E+00 0.737E+00 0.878E+00
   -.121E+02 -.752E+01 -.621E+01   0.113E+02 0.680E+01 0.544E+01   0.779E+00 0.776E+00 0.798E+00
   -.105E+02 -.818E+01 -.476E+01   0.101E+02 0.747E+01 0.408E+01   0.426E+00 0.764E+00 0.709E+00
   -.114E+02 -.682E+01 -.727E+01   0.107E+02 0.621E+01 0.641E+01   0.754E+00 0.665E+00 0.899E+00
   -.115E+02 -.603E+01 -.509E+01   0.107E+02 0.537E+01 0.433E+01   0.784E+00 0.719E+00 0.787E+00
   -.120E+02 -.680E+01 -.535E+01   0.112E+02 0.616E+01 0.461E+01   0.811E+00 0.688E+00 0.768E+00
   0.125E+02 0.773E+01 0.635E+01   -.118E+02 -.707E+01 -.551E+01   -.777E+00 -.726E+00 -.872E+00
   0.129E+02 0.531E+01 0.554E+01   -.121E+02 -.471E+01 -.480E+01   -.782E+00 -.651E+00 -.775E+00
   0.141E+02 0.630E+01 0.903E+01   -.134E+02 -.568E+01 -.847E+01   -.696E+00 -.671E+00 -.576E+00
   0.130E+02 0.858E+01 0.495E+01   -.123E+02 -.793E+01 -.417E+01   -.796E+00 -.704E+00 -.812E+00
   0.118E+02 0.730E+01 0.470E+01   -.110E+02 -.661E+01 -.399E+01   -.851E+00 -.751E+00 -.729E+00
   0.999E+01 0.163E+01 0.260E+01   -.924E+01 -.102E+01 -.180E+01   -.787E+00 -.665E+00 -.833E+00
   0.123E+02 0.697E+01 0.705E+01   -.115E+02 -.629E+01 -.632E+01   -.906E+00 -.743E+00 -.760E+00
   0.112E+02 0.912E+01 0.298E+01   -.104E+02 -.858E+01 -.227E+01   -.836E+00 -.596E+00 -.739E+00
   -.190E+02 -.136E+02 -.184E+02   0.211E+02 0.137E+02 0.180E+02   -.207E+01 -.120E+00 0.399E+00
   -.169E+02 -.181E+02 -.212E+02   0.191E+02 0.184E+02 0.207E+02   -.212E+01 -.306E+00 0.540E+00
   -.223E+02 -.118E+02 -.117E+02   0.245E+02 0.119E+02 0.112E+02   -.209E+01 -.154E+00 0.516E+00
   -.189E+02 -.591E+01 -.227E+02   0.211E+02 0.605E+01 0.222E+02   -.220E+01 -.130E+00 0.519E+00
   -.188E+02 -.108E+02 -.183E+02   0.209E+02 0.111E+02 0.177E+02   -.206E+01 -.252E+00 0.641E+00
   -.185E+02 -.140E+02 -.176E+02   0.207E+02 0.143E+02 0.171E+02   -.215E+01 -.305E+00 0.500E+00
   -.176E+02 -.123E+02 -.160E+02   0.197E+02 0.126E+02 0.154E+02   -.212E+01 -.330E+00 0.574E+00
   -.178E+02 -.104E+02 -.183E+02   0.200E+02 0.107E+02 0.178E+02   -.212E+01 -.285E+00 0.529E+00
   0.262E+02 0.107E+02 0.189E+02   -.287E+02 -.110E+02 -.184E+02   0.248E+01 0.291E+00 -.536E+00
   0.205E+02 0.122E+02 0.188E+02   -.226E+02 -.124E+02 -.181E+02   0.202E+01 0.258E+00 -.733E+00
   0.190E+02 0.142E+02 0.186E+02   -.211E+02 -.144E+02 -.180E+02   0.208E+01 0.195E+00 -.540E+00
   0.192E+02 0.123E+02 0.182E+02   -.213E+02 -.126E+02 -.178E+02   0.203E+01 0.310E+00 -.473E+00
   -.666E+00 0.836E+01 0.193E+02   -.189E+01 -.923E+01 -.184E+02   0.253E+01 0.855E+00 -.883E+00
   0.184E+02 0.116E+02 0.172E+02   -.205E+02 -.119E+02 -.167E+02   0.206E+01 0.307E+00 -.519E+00
   0.187E+02 0.114E+02 0.186E+02   -.208E+02 -.116E+02 -.180E+02   0.207E+01 0.249E+00 -.621E+00
   0.184E+02 0.114E+02 0.174E+02   -.205E+02 -.116E+02 -.168E+02   0.209E+01 0.286E+00 -.594E+00
   -.718E+01 0.519E+01 -.218E+02   0.965E+01 -.536E+01 0.195E+02   -.244E+01 0.168E+00 0.226E+01
   0.574E+01 0.507E+01 -.384E+02   -.275E+01 -.527E+01 0.358E+02   -.297E+01 0.187E+00 0.252E+01
   -.975E+01 0.119E+02 -.225E+02   0.120E+02 -.117E+02 0.200E+02   -.224E+01 -.191E+00 0.248E+01
   -.912E+01 0.898E+01 -.267E+02   0.114E+02 -.890E+01 0.241E+02   -.223E+01 -.872E-01 0.261E+01
   -.834E+01 0.826E+01 -.252E+02   0.106E+02 -.815E+01 0.226E+02   -.221E+01 -.118E+00 0.254E+01
   -.129E+02 0.728E+01 -.290E+02   0.148E+02 -.729E+01 0.261E+02   -.183E+01 0.187E-02 0.287E+01
   -.663E+01 0.104E+02 -.242E+02   0.897E+01 -.102E+02 0.216E+02   -.231E+01 -.196E+00 0.260E+01
   -.740E+01 0.102E+02 -.248E+02   0.970E+01 -.100E+02 0.222E+02   -.226E+01 -.207E+00 0.251E+01
   0.127E+02 -.136E+02 0.265E+02   -.150E+02 0.134E+02 -.239E+02   0.225E+01 0.165E+00 -.249E+01
   0.911E+01 -.914E+01 0.230E+02   -.114E+02 0.904E+01 -.205E+02   0.229E+01 0.105E+00 -.245E+01
   0.900E+01 -.330E+01 0.243E+02   -.114E+02 0.302E+01 -.217E+02   0.238E+01 0.287E+00 -.254E+01
   0.709E+01 -.981E+01 0.273E+02   -.956E+01 0.957E+01 -.248E+02   0.245E+01 0.259E+00 -.248E+01
   0.212E+01 -.166E+02 0.248E+02   -.446E+01 0.164E+02 -.222E+02   0.231E+01 0.279E+00 -.254E+01
   0.714E+01 -.867E+01 0.235E+02   -.946E+01 0.853E+01 -.209E+02   0.228E+01 0.151E+00 -.256E+01
   0.746E+01 -.680E+01 0.256E+02   -.972E+01 0.665E+01 -.230E+02   0.223E+01 0.158E+00 -.260E+01
   0.783E+01 -.981E+01 0.260E+02   -.101E+02 0.964E+01 -.234E+02   0.219E+01 0.169E+00 -.259E+01
   0.281E+01 -.223E+02 0.835E+01   -.604E+01 0.210E+02 -.607E+01   0.317E+01 0.126E+01 -.227E+01
   0.396E+00 -.981E+01 -.153E+02   -.368E+01 0.800E+01 0.175E+02   0.323E+01 0.178E+01 -.225E+01
   0.395E+00 -.140E+02 -.118E+02   -.361E+01 0.121E+02 0.138E+02   0.316E+01 0.185E+01 -.190E+01
   0.181E+01 -.180E+02 -.135E+02   -.500E+01 0.160E+02 0.154E+02   0.313E+01 0.203E+01 -.186E+01
   0.689E+00 -.189E+02 -.114E+02   -.387E+01 0.170E+02 0.133E+02   0.312E+01 0.195E+01 -.188E+01
   0.201E+01 -.155E+02 -.138E+02   -.514E+01 0.137E+02 0.158E+02   0.308E+01 0.188E+01 -.197E+01
   0.148E+01 -.146E+02 -.111E+02   -.478E+01 0.127E+02 0.131E+02   0.324E+01 0.190E+01 -.198E+01
   0.860E+00 -.175E+02 -.123E+02   -.412E+01 0.156E+02 0.143E+02   0.322E+01 0.186E+01 -.194E+01
   0.971E-01 0.150E+02 0.139E+02   0.313E+01 -.131E+02 -.158E+02   -.319E+01 -.187E+01 0.184E+01
   -.565E+00 0.156E+02 0.109E+02   0.375E+01 -.136E+02 -.129E+02   -.315E+01 -.193E+01 0.189E+01
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 -----------------------------------------------------------------------------------------------
   0.597E+00 -.195E+01 0.295E+01   0.604E-13 0.476E-12 -.423E-12   -.676E+00 0.162E+01 -.262E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59748      2.65516      4.96870        -0.003238     -0.001142     -0.003870
      1.61382     -1.00626     11.87223        -0.002313      0.000864     -0.001635
      1.80937     10.15996      4.97137        -0.001865      0.002094     -0.004077
     -0.17943      6.50739     11.86819        -0.003904     -0.000029     -0.002812
     10.92972      2.64458      4.97930        -0.003852     -0.001329     -0.002519
      8.94792     -1.00418     11.85483        -0.003739     -0.000838     -0.003877
      9.13309     10.14782      4.98660        -0.003849     -0.000180     -0.001533
      7.14034      6.51382     11.84223        -0.003216     -0.000589     -0.001719
     -0.06134      1.22936      1.89213         0.004215     -0.000568      0.003244
     -2.03829     -2.43974      8.79193         0.004660      0.001111     -0.000358
     -1.87375      8.72801      1.89195         0.004220      0.000523      0.002600
     -3.84893      5.09186      8.78388         0.003163      0.000311      0.002673
      7.26088      1.22223      1.91225         0.002987     -0.002063      0.003172
      5.29211     -2.42080      8.78024         0.003706      0.001087      0.002263
      5.46745      8.74005      1.89745         0.003346      0.000343      0.001921
      3.46960      5.08475      8.78489         0.002589     -0.000622      0.002645
      1.86454     -5.25116     12.33770        -0.005160     -0.003397      0.001608
      2.03414      5.94590      5.46942        -0.003365     -0.000919      0.002639
      0.05571      2.29521     12.33829        -0.001970      0.001749     -0.000173
     11.19402     -1.59445      5.45823        -0.007897     -0.002005      0.003552
      9.17688     -5.23510     12.33585        -0.004951     -0.000895      0.001218
      9.36196      5.93519      5.46093        -0.002078     -0.003912      0.004106
      7.38134      2.28297     12.34230        -0.001616     -0.002386     -0.000341
     -0.29926      5.44982      1.41991         0.003362      0.000164     -0.004852
     -2.27972      1.81227      8.29626         0.002728      0.005119      0.000318
     -2.11742     12.96131      1.40502         0.005034      0.004565     -0.001398
     -4.09264      9.29650      8.30150         0.005089      0.003378     -0.007430
      7.02021      5.44447      1.42646         0.002907      0.001825     -0.000706
      5.03892      1.78485      8.30477         0.004177      0.001553     -0.005655
      5.22810     12.96295      1.41719         0.004016     -0.002659     -0.002451
      3.23100      9.33146      8.28702         0.005668      0.001113     -0.001706
      3.82996      5.40580      1.16553         0.001918      0.004235     -0.008015
      1.83712      1.75924      8.06717        -0.012114      0.013463     -0.001037
      2.02628     12.90941      1.17682         0.004204     -0.000451     -0.009998
      0.03046      9.29065      8.02918        -0.014374      0.009713     -0.002063
     11.15639      5.39150      1.17463         0.002683      0.007567      0.009722
      9.18536      1.74467      8.06190        -0.002961      0.011102     -0.001905
      9.34926     12.91580      1.16375        -0.002605      0.001251     -0.003774
      7.36572      9.24847      8.06417         0.003702      0.002429     -0.008920
     -0.27532     -1.52118      5.71597         0.004231     -0.006394      0.002494
     -2.27887     -5.16730     12.56367         0.003549     -0.006920      0.005223
     -2.09717      5.98406      5.70690        -0.002630     -0.002179      0.011400
     -4.07449      2.34050     12.58282         0.000762     -0.006650     -0.000662
      7.11121     -1.53880      5.71571         0.016203     -0.009573     -0.002766
      5.05079     -5.18491     12.58979         0.011998     -0.016565     -0.000837
      5.22675      5.98759      5.71419        -0.002064     -0.002638      0.001884
      3.24886      2.34333     12.58301        -0.007393      0.000643     -0.004002
      3.77659      2.43312      1.04512        -0.001624      0.000067     -0.013045
      1.75216     -1.21612      8.02824        -0.012312     -0.014789     -0.004678
      1.97524      9.92994      1.07496         0.007521     -0.003795     -0.014797
     -0.02098      6.30248      7.95619        -0.009815     -0.009372     -0.004159
     11.10411      2.40629      1.07831         0.007676     -0.006201     -0.004526
      9.17276     -1.23828      7.96896         0.009620     -0.009647     -0.006639
      9.30041      9.92914      1.07465         0.001083     -0.004943     -0.005504
      7.31511      6.26969      7.95624         0.003360      0.001055     -0.001997
     -0.23038      1.46019      5.80743        -0.023026      0.010921      0.032035
     -2.22285     -2.18702     12.67663         0.003702      0.004583      0.001135
     -2.06146      8.96442      5.79526        -0.003013     -0.000346      0.021963
     -4.02629      5.31753     12.68480         0.002183      0.014840      0.001766
      7.08947      1.44683      5.81672         0.006866      0.005772      0.003831
      5.10073     -2.20111     12.69072        -0.005637      0.010236      0.008664
      5.28998      8.97326      5.80475         0.003179      0.006856      0.006831
      3.29646      5.32825     12.67398        -0.008416      0.000364      0.016614
      3.62412     -0.17916      2.70061        -0.006350     -0.012264     -0.017420
      1.63192     -3.84961      9.62981         0.002432     -0.004431     -0.009444
      1.83144      7.32084      2.74314         0.001374      0.000906     -0.010871
     -0.15351      3.69528      9.62227        -0.006867      0.006691     -0.003047
     10.95720     -0.20389      2.74378        -0.006987     -0.001370     -0.000324
      8.97543     -3.85182      9.62351        -0.003656      0.010750      0.004315
      9.15610      7.31673      2.74308        -0.003118      0.000283     -0.006279
      7.17271      3.65803      9.62486         0.010679      0.003589      0.002679
     -0.09184      4.06843      4.13951        -0.007380      0.002430      0.000422
     -2.07587      0.42435     11.01132        -0.014873      0.007268      0.006971
     -1.92504     11.55241      4.11735        -0.006804      0.005411      0.001975
     -3.87965      7.92802     11.01754        -0.000593     -0.003544     -0.002023
      7.22455      4.06176      4.14674         0.009481     -0.000159      0.012263
      5.24828      0.41156     11.02486         0.021818     -0.012228     -0.000471
      5.48946     11.57430      4.12535         0.015111     -0.004329      0.001373
      3.44523      7.93776     11.00621         0.015094     -0.005908      0.005702
     -1.79464     -1.97878      5.84346         0.008451      0.000112     -0.002335
     -3.80231     -5.61856     12.70501         0.004004      0.000440     -0.002009
     -3.62296      5.53935      5.84297        -0.002138      0.000263      0.000416
     -5.60057      1.89707     12.72055         0.000824     -0.000379     -0.001243
      5.61180     -2.05457      5.87517        -0.005702     -0.002198     -0.000258
      3.52849     -5.64155     12.72751         0.003439     -0.000579     -0.002337
      3.69929      5.54869      5.85569         0.001880      0.000752     -0.001014
      1.72231      1.89998     12.71873         0.005754      0.000034     -0.002490
      5.35722      5.84728      1.03386        -0.001230      0.000114      0.001060
      3.37066      2.17282      7.93055         0.003806      0.002665      0.001985
      3.55557     13.34507      1.04602        -0.007612      0.000111      0.001591
      1.56266      9.71558      7.89523         0.003892      0.002044      0.001405
     12.68252      5.83792      1.03975        -0.004493     -0.001521     -0.001843
     10.70461      2.20913      7.91227        -0.001276      0.000854      0.000074
     10.87250     13.36579      1.01766        -0.005059     -0.000339      0.001508
      8.89149      9.69239      7.92791        -0.006923      0.000897      0.000873
      3.90144      1.37484      2.26334         0.001826      0.002942      0.006945
      1.82714     -2.25859      9.26808        -0.001890      0.008519      0.003216
      2.09847      8.88542      2.31254         0.000638     -0.005791      0.005355
      0.09612      5.26803      9.20601        -0.002508      0.004833      0.001394
     11.22314      1.36356      2.31941         0.000791      0.001337      0.000159
      9.28008     -2.29010      9.20242         0.002151     -0.003711      0.002192
      9.41739      8.88321      2.31296         0.000409     -0.001790      0.004132
      7.44352      5.22057      9.18960        -0.001060     -0.004818      0.004873
     -0.34730      2.50096      4.56585        -0.000086      0.005502     -0.007945
     -2.34459     -1.14035     11.44033        -0.000441     -0.000095     -0.004530
     -2.22605      9.99524      4.54797        -0.005223     -0.001671     -0.005601
     -4.16087      6.36816     11.45341        -0.002778     -0.004016     -0.000790
      6.96646      2.49560      4.58002        -0.000882     -0.002695     -0.002327
      4.97546     -1.15210     11.45632        -0.003679      0.001679     -0.003513
      5.19386     10.01581      4.56112        -0.001063     -0.005650     -0.002573
      3.17903      6.36988     11.43134        -0.002225      0.007976     -0.009835
      5.03991      2.35774      0.09279        -0.000327      0.002023      0.005057
      3.05476     -1.31966      7.12860         0.012887     -0.000360     -0.003741
      3.23524      9.85880      0.11196        -0.001215      0.000935      0.003830
      1.24065      6.21719      6.99704         0.007635      0.004168     -0.003119
     12.36235      2.32017      0.11393        -0.002976      0.001899      0.003458
     10.42414     -1.32871      6.99819         0.001478      0.001321      0.002852
     10.56042      9.84369      0.11404        -0.001119      0.000608      0.004072
      8.57094      6.19885      6.98943         0.001976     -0.002727      0.002429
     -1.49235      1.54518      6.76649         0.017859      0.000688     -0.017108
     -3.47675     -2.11098     13.64675        -0.005099     -0.001396     -0.000210
     -3.31231      9.02998      6.76896         0.001575     -0.001344     -0.004166
     -5.28847      5.37978     13.64287        -0.003623     -0.002451     -0.001596
      5.82573      1.51761      6.77382        -0.004193     -0.002773      0.003433
      3.84641     -2.12389     13.65915         0.003104     -0.003354     -0.006001
      4.02438      9.06704      6.75767        -0.002679     -0.002059      0.003967
      2.03578      5.41227     13.63480         0.003936     -0.005144     -0.006011
      4.85753     -1.07425      2.12134        -0.008484      0.009773      0.010683
      2.87517     -4.67219      8.96444         0.004926     -0.003203      0.000582
      3.05777      6.45049      2.11368        -0.007254      0.005648      0.008458
      1.08299      2.84534      8.98550         0.008853     -0.007733     -0.004494
     12.18241     -1.07468      2.11434         0.001365     -0.001523      0.004958
     10.19523     -4.74377      9.01322         0.000652     -0.002527      0.006042
     10.38279      6.44272      2.11775         0.004495     -0.004643      0.000152
      8.40348      2.78020      9.01331        -0.000714     -0.004091      0.003317
     -1.32499      4.93303      4.76400         0.005748     -0.005273     -0.009090
     -3.30631      1.29231     11.63513         0.003631      0.001259     -0.002602
     -3.09623     12.46994      4.77578         0.003838      0.001502     -0.008876
     -5.10227      8.82120     11.62242        -0.003296      0.005086     -0.000592
      5.99544      4.93371      4.77053         0.000456     -0.001103     -0.002587
      4.02331      1.29297     11.64114        -0.003533      0.003017     -0.002174
      4.30043     12.48704      4.75154        -0.014633      0.010671      0.005940
      2.22326      8.80886     11.64026        -0.011915      0.010866      0.006045
      3.69131     -0.16011      4.30161         0.002147      0.004668      0.011718
      1.74149     -3.92439     11.22157         0.000092      0.003139      0.009114
      1.92150      7.27416      4.34110         0.001180      0.001527      0.004708
     -0.06324      3.63236     11.21998         0.000911      0.002570      0.006036
     11.04737     -0.25929      4.34168         0.000524      0.003113      0.000003
      9.04405     -3.89695     11.22290        -0.000670     -0.000815      0.001026
      9.24591      7.27001      4.34119        -0.000258      0.001869      0.006835
      7.25335      3.61728     11.22350        -0.001787      0.000428     -0.000654
     -0.17669      4.11628      2.54073        -0.000407      0.000682     -0.001512
     -2.15983      0.47609      9.41369         0.001198     -0.000071     -0.002794
     -2.02684     11.62339      2.52302        -0.000115     -0.004832     -0.006286
     -3.95986      7.96195      9.41853        -0.001816     -0.006563      0.007440
      7.13282      4.10980      2.54831        -0.001611     -0.001688     -0.009734
      5.16698      0.45369      9.42646        -0.003802      0.001278     -0.003483
      5.38841     11.62221      2.52736        -0.000272     -0.004536     -0.002810
      3.35168      7.99666      9.40887        -0.001610     -0.000984     -0.008172
      3.66942      3.89702      1.74622         0.000270     -0.001832      0.004487
      1.63417      0.26785      8.68576        -0.000940      0.007738      0.006670
      1.86331     11.40151      1.76212         0.000231      0.004871      0.002014
     -0.13933      7.78430      8.62087        -0.000428      0.005489      0.005901
     11.00116      3.88164      1.75866        -0.000803      0.002039      0.003164
      9.06700      0.23448      8.65291        -0.000055     -0.002740      0.006621
      9.19868     11.40651      1.74952         0.000575      0.001270      0.002779
      7.20864      7.73901      8.64828        -0.000054     -0.004025      0.002665
     -0.12245     -0.01404      5.12702         0.000688     -0.002963     -0.006671
     -2.12458     -3.65633     11.98121         0.000905      0.003618     -0.003812
     -1.93811      7.49048      5.11731         0.000359      0.001884     -0.007849
     -3.90983      3.84797     11.99565        -0.001275     -0.006507     -0.003838
      7.20364     -0.02436      5.13038         0.003126     -0.009311     -0.006094
      5.20193     -3.67460     12.00701         0.001066     -0.003692     -0.005113
      5.38761      7.49576      5.12812        -0.000444     -0.003048     -0.003887
      3.40390      3.85216     11.99633         0.002220     -0.003728     -0.005109
      1.31269      4.53883      4.73214         0.002456      0.004697      0.000722
     -0.66963      0.88907     11.60390         0.004664      0.004277      0.002616
     -0.48575     11.95516      4.68255         0.006289      0.004921      0.005622
     -2.46858      8.37705     11.61252         0.003436      0.002778      0.001691
      8.63513      4.52868      4.72812        -0.000848      0.000802     -0.001378
      6.65935      0.87197     11.61173        -0.007161     -0.001161     -0.001986
      6.90532     12.01865      4.71404        -0.002892     -0.000053     -0.001895
      4.85687      8.39569     11.59311        -0.005670     -0.002181     -0.001163
      2.21954     -0.66394      2.12133         0.004123      0.001606      0.002461
      0.23314     -4.33511      9.03697        -0.000859     -0.001199      0.002040
      0.42119      6.85703      2.15795         0.000583     -0.000363     -0.001635
     -1.55758      3.22015      9.03222        -0.000985      0.001011     -0.000247
      9.54695     -0.66402      2.15511         0.002654     -0.001356      0.000554
      7.56535     -4.29813      9.02155        -0.005243     -0.005909     -0.004256
      7.74529      6.85152      2.16087        -0.000064     -0.001071      0.000620
      5.76588      3.19439      9.03338        -0.010760     -0.006898     -0.006990
      1.16712      1.76495      6.58171         0.000561      0.003050      0.001708
     -0.82022     -1.87804     13.44220        -0.002695      0.001073      0.000060
     -0.66084      9.30360      6.55149        -0.000280     -0.001301      0.002875
     -2.62771      5.63182     13.45562        -0.001986      0.000591      0.002311
      8.48811      1.75460      6.58893        -0.002879     -0.001329     -0.001167
      6.50466     -1.89230     13.45336        -0.007726     -0.000525     -0.006342
      6.68566      9.27198      6.58406        -0.001993     -0.000423      0.001203
      4.69367      5.63753     13.44451         0.000299     -0.001738      0.003937
      2.37426      2.12427      0.28346         0.003247     -0.000415      0.000906
      0.38849     -1.53150      7.20314         0.006979      0.004238      0.000528
      0.57669      9.61934      0.30454         0.004579      0.000924      0.006314
     -1.41572      5.97149      7.18640         0.008364      0.003187      0.003538
      9.70364      2.09788      0.31104        -0.005797      0.000073     -0.006195
      7.78075     -1.53822      7.19608        -0.000284     -0.004303     -0.005024
      7.89957      9.62465      0.30491         0.008926      0.000148      0.006776
      5.91242      5.96359      7.19220        -0.002325     -0.001138     -0.000157
      3.85244     -1.57950      5.47800        -0.005477     -0.004438      0.004239
 -----------------------------------------------------------------------------------
    total drift:                               -0.045282     -0.075268     -0.040522


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.01641226 eV

  energy  without entropy=    -2091.01641226  energy(sigma->0) =    -2091.01641226

 d Force = 0.6225017E-04[-0.208E-03, 0.333E-03]  d Energy = 0.5352534E-04 0.872E-05
 d Force = 0.9345464E+00[ 0.933E+00, 0.936E+00]  d Ewald  = 0.9345470E+00-0.570E-06


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


    POTLOK:  cpu time      2.9341: real time      2.9485


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.882E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1383
 eigenvalue spectrum of G is  0.1224  0.1543


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


    WAVPRE:  cpu time      0.0203: real time      0.0477
    FEWALD:  cpu time      0.0140: real time      0.0141
    ORTHCH:  cpu time      0.6883: real time      0.6929
    POTLOK:  cpu time      2.9293: real time      2.9446
    EDDIAG:  cpu time     83.5456: real time     84.1409
    CHARGE:  cpu time      0.2540: real time      0.2555
 writing wavefunctions
     LOOP+:  cpu time   2408.7440: real time   2459.4664


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




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


    POTLOK:  cpu time      4.5960: real time      4.6221
    SETDIJ:  cpu time      3.1234: real time      3.1418
    TRIAL :  cpu time    100.7626: real time    101.5093
    CORREC:  cpu time    137.8301: real time    138.7427
    CHARGE:  cpu time      3.4599: real time      3.4772
    --------------------------------------------
      LOOP:  cpu time    249.7871: real time    251.5082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1049341E-02  (-0.9652451E-03)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9853321 magnetization       3.5545991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.71528757
  -Hartree energ DENC   =    -27099.60993805
  -exchange      EXHF   =      4805.99477069
  -V(xc)+E(xc)   XCENC  =      1971.02132865
  PAW double counting   =    319018.70397302  -318141.36671838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.82120988
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01536241 eV

  energy without entropy =    -2091.01536241  energy(sigma->0) =    -2091.01536241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2267: real time      0.2281
    SETDIJ:  cpu time      2.6958: real time      2.7099
    TRIAL :  cpu time    135.4869: real time    136.4457
    CORREC:  cpu time    120.8181: real time    122.0572
    CHARGE:  cpu time      0.2548: real time      0.2562
    --------------------------------------------
      LOOP:  cpu time    259.5319: real time    261.7497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9657742E-03  (-0.1575920E-03)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9860949 magnetization       3.5546589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.71528757
  -Hartree energ DENC   =    -27099.27003766
  -exchange      EXHF   =      4805.98487789
  -V(xc)+E(xc)   XCENC  =      1971.01600045
  PAW double counting   =    319013.89001272  -318136.54875397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.15085914
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01632818 eV

  energy without entropy =    -2091.01632818  energy(sigma->0) =    -2091.01632818
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2365: real time      0.2380
    SETDIJ:  cpu time      2.6943: real time      2.7087
    TRIAL :  cpu time    101.1733: real time    101.8304
    CORREC:  cpu time    130.1132: real time    135.6957
    CHARGE:  cpu time      3.2852: real time      3.3121
    --------------------------------------------
      LOOP:  cpu time    237.5034: real time    243.7983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1575911E-03  (-0.3098369E-04)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9860057 magnetization       3.5546794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.71528757
  -Hartree energ DENC   =    -27099.43776799
  -exchange      EXHF   =      4805.99564009
  -V(xc)+E(xc)   XCENC  =      1971.02179889
  PAW double counting   =    319012.09742281  -318134.76094287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.99506822
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01648577 eV

  energy without entropy =    -2091.01648577  energy(sigma->0) =    -2091.01648577
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3813: real time      0.3834
    SETDIJ:  cpu time      2.9736: real time      2.9915
    TRIAL :  cpu time    104.9860: real time    106.3520
    CORREC:  cpu time    103.7285: real time    106.2294
    CHARGE:  cpu time      0.2530: real time      0.2543
    --------------------------------------------
      LOOP:  cpu time    212.3965: real time    216.2875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3099087E-04  (-0.6959756E-05)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9858632 magnetization       3.5547075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.71528757
  -Hartree energ DENC   =    -27099.42891454
  -exchange      EXHF   =      4805.99374355
  -V(xc)+E(xc)   XCENC  =      1971.02112414
  PAW double counting   =    319011.87792525  -318134.54138142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.00144529
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01651676 eV

  energy without entropy =    -2091.01651676  energy(sigma->0) =    -2091.01651676
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2305: real time      0.2321
    SETDIJ:  cpu time      2.6970: real time      2.7116
    TRIAL :  cpu time     86.7255: real time     87.2275
    CORREC:  cpu time    109.7914: real time    113.1104
    CHARGE:  cpu time      0.2526: real time      0.2539
    --------------------------------------------
      LOOP:  cpu time    199.7084: real time    203.5491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6967861E-05  (-0.2151674E-05)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9858664 magnetization       3.5547255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.71528757
  -Hartree energ DENC   =    -27099.40251240
  -exchange      EXHF   =      4805.99144085
  -V(xc)+E(xc)   XCENC  =      1971.02006881
  PAW double counting   =    319011.61773013  -318134.28103603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.02464662
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01652373 eV

  energy without entropy =    -2091.01652373  energy(sigma->0) =    -2091.01652373
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2277: real time      0.2291
    SETDIJ:  cpu time      2.6941: real time      2.7076
    TRIAL :  cpu time     88.0635: real time     90.9989
    CORREC:  cpu time    129.4306: real time    130.5983
    CHARGE:  cpu time      4.0803: real time      4.1150
    --------------------------------------------
      LOOP:  cpu time    224.4971: real time    228.6623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2154991E-05  (-0.7198428E-06)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9858961 magnetization       3.5547290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.71528757
  -Hartree energ DENC   =    -27099.40904341
  -exchange      EXHF   =      4805.99199344
  -V(xc)+E(xc)   XCENC  =      1971.02034124
  PAW double counting   =    319011.70410001  -318134.36757932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.01876938
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01652589 eV

  energy without entropy =    -2091.01652589  energy(sigma->0) =    -2091.01652589
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.8104: real time      0.8155
    SETDIJ:  cpu time      2.7018: real time      2.7171
    TRIAL :  cpu time     90.6409: real time     91.2071
    CORREC:  cpu time    134.6179: real time    138.0032
    EDDIAG:  cpu time    127.9391: real time    129.4547
    CHARGE:  cpu time      0.2966: real time      0.2983
    --------------------------------------------
      LOOP:  cpu time    357.0835: real time    362.5730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7180461E-06  (-0.3100993E-06)
 number of electron    1125.9999973 magnetization       5.9999984
 augmentation part      141.9859038 magnetization       3.5547304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42419.71528757
  -Hartree energ DENC   =    -27099.41531185
  -exchange      EXHF   =      4805.99267863
  -V(xc)+E(xc)   XCENC  =      1971.02062066
  PAW double counting   =    319011.99885833  -318134.66237445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.01333221
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01652661 eV

  energy without entropy =    -2091.01652661  energy(sigma->0) =    -2091.01652661
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8736


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2238       2  -5.2021       3  -5.1615       4  -5.2151       5  -5.2408
       6  -5.2364       7  -5.1975       8  -5.2357       9  -5.2443      10  -5.2277
      11  -5.2329      12  -5.2191      13  -5.2523      14  -5.1679      15  -5.2298
      16  -5.2399      17 -70.7564      18 -70.8207      19 -70.8193      20 -70.7971
      21 -70.8151      22 -70.8123      23 -70.8055      24 -70.8271      25 -70.8126
      26 -70.8139      27 -70.7978      28 -70.8196      29 -70.8007      30 -70.8332
      31 -70.8387      32 -82.0614      33 -82.0611      34 -82.0787      35 -82.0795
      36 -82.0687      37 -82.0639      38 -82.0495      39 -82.0494      40 -82.0524
      41 -82.0640      42 -82.0542      43 -82.0504      44 -81.9747      45 -82.0583
      46 -82.0652      47 -82.0583      48 -82.0059      49 -82.0015      50 -82.0506
      51 -82.0571      52 -82.0595      53 -82.0203      54 -82.0455      55 -82.0464
      56 -82.0444      57 -82.0629      58 -82.0568      59 -82.0483      60 -82.0572
      61 -82.0442      62 -82.0548      63 -82.0517      64 -81.6981      65 -81.6874
      66 -81.7143      67 -81.7185      68 -81.7114      69 -81.7178      70 -81.7189
      71 -81.7083      72 -81.7130      73 -81.6974      74 -81.7122      75 -81.7195
      76 -81.7227      77 -81.7057      78 -81.7024      79 -81.7125      80 -63.4524
      81 -63.4886      82 -63.4816      83 -63.4795      84 -63.4766      85 -63.4905
      86 -63.4870      87 -63.4798      88 -63.4938      89 -63.4733      90 -63.4952
      91 -63.4764      92 -63.4905      93 -63.4818      94 -63.4775      95 -63.4720
      96 -64.2905      97 -64.2965      98 -64.3072      99 -64.3083     100 -64.3092
     101 -64.3107     102 -64.3075     103 -64.3096     104 -64.3055     105 -64.3043
     106 -64.3322     107 -64.3119     108 -64.3115     109 -64.3007     110 -64.3182
     111 -64.3105     112 -63.3795     113 -63.4367     114 -63.3944     115 -63.3942
     116 -63.4035     117 -63.3932     118 -63.3825     119 -63.3943     120 -63.3916
     121 -63.4047     122 -63.3940     123 -63.3860     124 -63.3898     125 -63.3851
     126 -63.3888     127 -63.3963     128 -64.2293     129 -64.2043     130 -64.2057
     131 -64.2036     132 -64.1911     133 -64.1922     134 -64.2051     135 -64.1977
     136 -64.1998     137 -64.1862     138 -64.2301     139 -64.2105     140 -64.2049
     141 -64.1949     142 -64.1790     143 -64.1949     144 -63.2892     145 -63.1376
     146 -63.1710     147 -63.1795     148 -63.1723     149 -63.1644     150 -63.1719
     151 -63.1657     152 -63.1772     153 -63.1584     154 -63.2027     155 -63.1720
     156 -63.1757     157 -63.1553     158 -63.1803     159 -63.1684     160 -64.1954
     161 -64.2133     162 -64.1985     163 -64.1917     164 -64.2040     165 -64.2015
     166 -64.1836     167 -64.1938     168 -64.1946     169 -64.2041     170 -64.1936
     171 -64.1925     172 -64.1941     173 -64.1910     174 -64.1973     175 -64.1967
     176 -63.1639     177 -63.1526     178 -63.2878     179 -63.1749     180 -63.1663
     181 -63.1583     182 -63.1611     183 -63.1619     184 -63.2000     185 -63.1602
     186 -63.1667     187 -63.1671     188 -63.1617     189 -63.1690     190 -63.1637
     191 -63.1565     192 -64.2755     193 -64.2931     194 -64.2755     195 -64.2923
     196 -64.2883     197 -64.2720     198 -64.2764     199 -64.2759     200 -64.2802
     201 -64.2992     202 -64.2775     203 -64.2723     204 -64.2804     205 -64.2510
     206 -64.2724     207 -64.2787     208 -41.9911



 E-fermi :  -1.5270     XC(G=0):  -6.3793     alpha+bet : -9.1601

 Fermi energy:         5.9471659313

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7478      1.00000
      2     -23.7217      1.00000
      3     -23.7153      1.00000
      4     -23.7108      1.00000
      5     -23.5932      1.00000
      6     -23.5888      1.00000
      7     -23.5759      1.00000
      8     -23.5726      1.00000
      9     -23.3419      1.00000
     10     -23.3152      1.00000
     11     -23.3055      1.00000
     12     -23.2919      1.00000
     13     -23.2874      1.00000
     14     -23.2710      1.00000
     15     -23.2571      1.00000
     16     -23.2399      1.00000
     17     -23.0552      1.00000
     18     -23.0334      1.00000
     19     -23.0190      1.00000
     20     -23.0028      1.00000
     21     -22.9944      1.00000
     22     -22.9905      1.00000
     23     -22.9774      1.00000
     24     -22.9768      1.00000
     25     -22.9717      1.00000
     26     -22.9677      1.00000
     27     -22.9519      1.00000
     28     -22.9473      1.00000
     29     -22.6126      1.00000
     30     -22.5821      1.00000
     31     -22.5663      1.00000
     32     -22.5491      1.00000
     33     -22.4431      1.00000
     34     -22.3789      1.00000
     35     -22.3625      1.00000
     36     -22.3526      1.00000
     37     -22.3516      1.00000
     38     -22.3351      1.00000
     39     -22.3213      1.00000
     40     -22.3135      1.00000
     41     -22.3077      1.00000
     42     -22.2997      1.00000
     43     -22.2891      1.00000
     44     -22.2759      1.00000
     45     -21.8617      1.00000
     46     -21.8560      1.00000
     47     -21.8510      1.00000
     48     -21.8498      1.00000
     49     -21.8466      1.00000
     50     -21.8425      1.00000
     51     -21.8421      1.00000
     52     -21.8414      1.00000
     53     -21.8388      1.00000
     54     -21.8387      1.00000
     55     -21.8374      1.00000
     56     -21.8368      1.00000
     57     -21.8340      1.00000
     58     -21.8304      1.00000
     59     -21.8303      1.00000
     60     -21.8277      1.00000
     61     -21.8255      1.00000
     62     -21.8235      1.00000
     63     -21.8180      1.00000
     64     -21.8127      1.00000
     65     -21.7386      1.00000
     66     -21.5519      1.00000
     67     -21.5231      1.00000
     68     -21.5027      1.00000
     69     -21.4972      1.00000
     70     -21.4839      1.00000
     71     -21.4274      1.00000
     72     -21.4175      1.00000
     73     -21.4099      1.00000
     74     -21.3898      1.00000
     75     -21.3855      1.00000
     76     -21.3757      1.00000
     77     -21.3696      1.00000
     78     -21.3665      1.00000
     79     -21.3595      1.00000
     80     -21.2942      1.00000
     81     -21.2742      1.00000
     82     -21.2202      1.00000
     83     -21.1730      1.00000
     84     -21.1490      1.00000
     85     -21.1345      1.00000
     86     -21.1309      1.00000
     87     -21.1273      1.00000
     88     -21.1009      1.00000
     89     -21.0980      1.00000
     90     -21.0770      1.00000
     91     -21.0678      1.00000
     92     -21.0587      1.00000
     93     -21.0425      1.00000
     94     -21.0272      1.00000
     95     -21.0216      1.00000
     96     -21.0140      1.00000
     97     -21.0040      1.00000
     98     -21.0029      1.00000
     99     -20.9985      1.00000
    100     -20.9886      1.00000
    101     -20.9824      1.00000
    102     -20.9777      1.00000
    103     -20.9720      1.00000
    104     -20.9669      1.00000
    105     -20.9629      1.00000
    106     -20.9607      1.00000
    107     -20.9599      1.00000
    108     -20.9548      1.00000
    109     -20.9364      1.00000
    110     -20.9258      1.00000
    111     -20.9177      1.00000
    112     -20.9161      1.00000
    113     -20.8236      1.00000
    114     -20.7817      1.00000
    115     -20.7766      1.00000
    116     -20.7689      1.00000
    117     -20.7651      1.00000
    118     -20.7607      1.00000
    119     -20.7574      1.00000
    120     -20.7519      1.00000
    121     -20.6997      1.00000
    122     -20.5996      1.00000
    123     -20.5983      1.00000
    124     -20.5955      1.00000
    125     -20.5943      1.00000
    126     -20.5902      1.00000
    127     -20.5901      1.00000
    128     -20.5859      1.00000
    129     -13.5347      1.00000
    130     -13.5257      1.00000
    131     -13.5237      1.00000
    132     -13.5193      1.00000
    133     -13.5190      1.00000
    134     -13.5158      1.00000
    135     -13.5151      1.00000
    136     -13.5119      1.00000
    137     -13.5096      1.00000
    138     -13.5073      1.00000
    139     -13.5040      1.00000
    140     -13.5036      1.00000
    141     -13.5013      1.00000
    142     -13.4964      1.00000
    143     -13.4953      1.00000
    144     -13.4948      1.00000
    145     -13.4933      1.00000
    146     -13.4891      1.00000
    147     -13.4864      1.00000
    148     -13.4854      1.00000
    149     -13.4837      1.00000
    150     -13.4833      1.00000
    151     -13.4792      1.00000
    152     -13.4783      1.00000
    153     -13.4742      1.00000
    154     -13.4724      1.00000
    155     -13.4584      1.00000
    156     -13.4578      1.00000
    157     -13.4552      1.00000
    158     -13.4529      1.00000
    159     -13.4517      1.00000
    160     -13.4488      1.00000
    161     -13.4477      1.00000
    162     -13.4465      1.00000
    163     -13.4431      1.00000
    164     -13.4399      1.00000
    165     -13.4382      1.00000
    166     -13.4370      1.00000
    167     -13.4350      1.00000
    168     -13.4306      1.00000
    169     -13.4279      1.00000
    170     -13.4271      1.00000
    171     -13.4235      1.00000
    172     -13.4185      1.00000
    173     -13.4122      1.00000
    174     -13.4033      1.00000
    175     -13.3815      1.00000
    176     -13.3715      1.00000
    177     -11.5594      1.00000
    178     -11.4498      1.00000
    179     -11.3858      1.00000
    180     -11.3501      1.00000
    181     -10.9595      1.00000
    182     -10.9538      1.00000
    183     -10.8489      1.00000
    184     -10.8280      1.00000
    185     -10.7943      1.00000
    186     -10.7333      1.00000
    187     -10.7294      1.00000
    188     -10.6924      1.00000
    189     -10.6813      1.00000
    190     -10.6151      1.00000
    191     -10.5724      1.00000
    192     -10.5198      1.00000
    193     -10.1855      1.00000
    194     -10.1559      1.00000
    195     -10.1069      1.00000
    196     -10.0888      1.00000
    197     -10.0475      1.00000
    198     -10.0057      1.00000
    199      -9.9563      1.00000
    200      -9.9236      1.00000
    201      -9.8964      1.00000
    202      -9.8348      1.00000
    203      -9.7990      1.00000
    204      -9.7820      1.00000
    205      -9.2517      1.00000
    206      -9.1761      1.00000
    207      -9.1436      1.00000
    208      -9.0586      1.00000
    209      -8.9990      1.00000
    210      -8.9220      1.00000
    211      -8.9026      1.00000
    212      -8.8875      1.00000
    213      -8.8655      1.00000
    214      -8.8484      1.00000
    215      -8.8105      1.00000
    216      -8.7757      1.00000
    217      -8.6856      1.00000
    218      -8.6456      1.00000
    219      -8.5890      1.00000
    220      -8.5534      1.00000
    221      -8.4354      1.00000
    222      -8.4098      1.00000
    223      -8.3751      1.00000
    224      -8.3661      1.00000
    225      -8.3390      1.00000
    226      -8.1800      1.00000
    227      -8.1701      1.00000
    228      -8.0795      1.00000
    229      -8.0172      1.00000
    230      -7.9865      1.00000
    231      -7.9847      1.00000
    232      -7.9740      1.00000
    233      -7.9640      1.00000
    234      -7.9492      1.00000
    235      -7.9388      1.00000
    236      -7.9364      1.00000
    237      -7.9103      1.00000
    238      -7.8711      1.00000
    239      -7.8495      1.00000
    240      -7.8385      1.00000
    241      -7.8170      1.00000
    242      -7.8080      1.00000
    243      -7.7834      1.00000
    244      -7.7495      1.00000
    245      -7.7196      1.00000
    246      -7.7069      1.00000
    247      -7.6922      1.00000
    248      -7.6396      1.00000
    249      -7.5878      1.00000
    250      -7.5594      1.00000
    251      -7.5495      1.00000
    252      -7.5333      1.00000
    253      -7.4991      1.00000
    254      -7.4798      1.00000
    255      -7.4502      1.00000
    256      -7.4123      1.00000
    257      -7.4032      1.00000
    258      -7.3802      1.00000
    259      -7.3628      1.00000
    260      -7.3302      1.00000
    261      -7.0936      1.00000
    262      -6.8370      1.00000
    263      -6.8313      1.00000
    264      -6.8189      1.00000
    265      -6.8057      1.00000
    266      -6.7995      1.00000
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    768      12.6356      0.00000
 Fermi energy:        -1.5269916181

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7395      1.00000
      2     -23.7132      1.00000
      3     -23.7056      1.00000
      4     -23.7037      1.00000
      5     -23.5869      1.00000
      6     -23.5791      1.00000
      7     -23.5676      1.00000
      8     -23.5651      1.00000
      9     -23.3322      1.00000
     10     -23.3064      1.00000
     11     -23.2944      1.00000
     12     -23.2842      1.00000
     13     -23.2775      1.00000
     14     -23.2612      1.00000
     15     -23.2485      1.00000
     16     -23.2315      1.00000
     17     -23.0435      1.00000
     18     -23.0246      1.00000
     19     -23.0063      1.00000
     20     -22.9959      1.00000
     21     -22.9875      1.00000
     22     -22.9815      1.00000
     23     -22.9702      1.00000
     24     -22.9681      1.00000
     25     -22.9638      1.00000
     26     -22.9570      1.00000
     27     -22.9433      1.00000
     28     -22.9386      1.00000
     29     -22.6008      1.00000
     30     -22.5722      1.00000
     31     -22.5529      1.00000
     32     -22.5413      1.00000
     33     -22.4325      1.00000
     34     -22.3695      1.00000
     35     -22.3501      1.00000
     36     -22.3451      1.00000
     37     -22.3409      1.00000
     38     -22.3252      1.00000
     39     -22.3112      1.00000
     40     -22.3036      1.00000
     41     -22.2994      1.00000
     42     -22.2901      1.00000
     43     -22.2795      1.00000
     44     -22.2672      1.00000
     45     -21.8524      1.00000
     46     -21.8480      1.00000
     47     -21.8425      1.00000
     48     -21.8410      1.00000
     49     -21.8396      1.00000
     50     -21.8355      1.00000
     51     -21.8353      1.00000
     52     -21.8348      1.00000
     53     -21.8324      1.00000
     54     -21.8314      1.00000
     55     -21.8308      1.00000
     56     -21.8304      1.00000
     57     -21.8276      1.00000
     58     -21.8239      1.00000
     59     -21.8233      1.00000
     60     -21.8213      1.00000
     61     -21.8185      1.00000
     62     -21.8165      1.00000
     63     -21.8109      1.00000
     64     -21.8063      1.00000
     65     -21.7252      1.00000
     66     -21.5405      1.00000
     67     -21.5145      1.00000
     68     -21.4931      1.00000
     69     -21.4877      1.00000
     70     -21.4700      1.00000
     71     -21.4194      1.00000
     72     -21.4101      1.00000
     73     -21.4012      1.00000
     74     -21.3828      1.00000
     75     -21.3773      1.00000
     76     -21.3692      1.00000
     77     -21.3636      1.00000
     78     -21.3599      1.00000
     79     -21.3533      1.00000
     80     -21.2553      1.00000
     81     -21.2118      1.00000
     82     -21.1495      1.00000
     83     -21.1292      1.00000
     84     -21.1246      1.00000
     85     -21.1012      1.00000
     86     -21.0862      1.00000
     87     -21.0777      1.00000
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    680      10.6834      0.00000
    681      10.6893      0.00000
    682      10.6994      0.00000
    683      10.7234      0.00000
    684      10.7451      0.00000
    685      10.7947      0.00000
    686      10.8452      0.00000
    687      10.8701      0.00000
    688      10.8808      0.00000
    689      10.8923      0.00000
    690      10.9174      0.00000
    691      10.9310      0.00000
    692      10.9352      0.00000
    693      10.9444      0.00000
    694      10.9838      0.00000
    695      10.9897      0.00000
    696      11.0090      0.00000
    697      11.0204      0.00000
    698      11.0386      0.00000
    699      11.1239      0.00000
    700      11.1602      0.00000
    701      11.1707      0.00000
    702      11.1799      0.00000
    703      11.1923      0.00000
    704      11.2044      0.00000
    705      11.2175      0.00000
    706      11.2284      0.00000
    707      11.2632      0.00000
    708      11.2923      0.00000
    709      11.3334      0.00000
    710      11.3751      0.00000
    711      11.3795      0.00000
    712      11.3905      0.00000
    713      11.4056      0.00000
    714      11.4225      0.00000
    715      11.4549      0.00000
    716      11.4685      0.00000
    717      11.4969      0.00000
    718      11.4996      0.00000
    719      11.5183      0.00000
    720      11.5266      0.00000
    721      11.5341      0.00000
    722      11.5954      0.00000
    723      11.6074      0.00000
    724      11.6262      0.00000
    725      11.6509      0.00000
    726      11.6562      0.00000
    727      11.6689      0.00000
    728      11.6896      0.00000
    729      11.7578      0.00000
    730      11.7714      0.00000
    731      11.8090      0.00000
    732      11.8335      0.00000
    733      11.8523      0.00000
    734      11.8603      0.00000
    735      11.8639      0.00000
    736      11.8865      0.00000
    737      11.9145      0.00000
    738      11.9167      0.00000
    739      11.9310      0.00000
    740      11.9474      0.00000
    741      11.9622      0.00000
    742      11.9743      0.00000
    743      11.9930      0.00000
    744      11.9977      0.00000
    745      12.0479      0.00000
    746      12.0580      0.00000
    747      12.0740      0.00000
    748      12.0897      0.00000
    749      12.1135      0.00000
    750      12.1210      0.00000
    751      12.1471      0.00000
    752      12.1579      0.00000
    753      12.1950      0.00000
    754      12.2096      0.00000
    755      12.2216      0.00000
    756      12.2319      0.00000
    757      12.2458      0.00000
    758      12.2846      0.00000
    759      12.3191      0.00000
    760      12.3497      0.00000
    761      12.3560      0.00000
    762      12.3932      0.00000
    763      12.4016      0.00000
    764      12.4809      0.00000
    765      12.5114      0.00000
    766      12.5410      0.00000
    767      12.5593      0.00000
    768      12.6345      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
-14.256  -0.000  -0.014 -13.289  -0.000  -0.013   0.001  -0.002
 -0.000 -14.280  -0.003  -0.000 -13.311  -0.003  -0.001   0.002
 -0.014  -0.003 -14.287  -0.013  -0.003 -13.317   0.001  -0.001
-13.289  -0.000  -0.013 -12.386  -0.000  -0.012   0.001  -0.002
 -0.000 -13.311  -0.003  -0.000 -12.406  -0.003  -0.001   0.002
 -0.013  -0.003 -13.317  -0.012  -0.003 -12.412   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.254  -0.000  -0.014 -13.288  -0.000  -0.013   0.001  -0.002
 -0.000 -14.279  -0.004  -0.000 -13.310  -0.003  -0.001   0.002
 -0.014  -0.004 -14.286  -0.013  -0.003 -13.316   0.001  -0.001
-13.288  -0.000  -0.013 -12.385  -0.000  -0.012   0.001  -0.002
 -0.000 -13.310  -0.003  -0.000 -12.405  -0.003  -0.001   0.002
 -0.013  -0.003 -13.316  -0.012  -0.003 -12.411   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.080  -0.145  -0.839  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.080   2.593  -0.018  -0.082  -0.620   0.014  -0.052   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.145  -0.018   2.483   0.132   0.014  -0.515   0.034  -0.001  -0.010  -0.004  -0.011  -0.025   0.008
 -0.839  -0.082   0.132   0.854   0.085  -0.118  -0.047  -0.002  -0.008  -0.006  -0.011   0.004   0.015
 -0.082  -0.620   0.014   0.085   0.658  -0.009   0.057   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.515  -0.118  -0.009   0.561  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.052   0.034  -0.047   0.057  -0.038   0.283   0.014  -0.008   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.014   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.010  -0.008   0.004   0.011  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.006  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003  -0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.006   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001   0.000   0.003   0.002   0.000  -0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.006   0.000  -0.002  -0.006  -0.000   0.046   0.001   0.001   0.000  -0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   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  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -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   0.001   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.034   0.032   6.105
    2        0.041   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.032   6.105
    7        0.041   6.036   0.033   6.109
    8        0.040   6.034   0.031   6.105
    9        0.040   6.033   0.031   6.105
   10        0.040   6.034   0.032   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.037   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.105
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.426   0.469   0.000   0.895
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.894
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.892
   25        0.425   0.468   0.000   0.893
   26        0.425   0.469   0.000   0.894
   27        0.425   0.470   0.000   0.895
   28        0.425   0.468   0.000   0.893
   29        0.425   0.469   0.000   0.893
   30        0.424   0.467   0.000   0.891
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.692
   33        0.665   1.026   0.000   1.690
   34        0.665   1.025   0.000   1.689
   35        0.664   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.665   1.025   0.000   1.690
   38        0.665   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.665   1.028   0.000   1.693
   41        0.665   1.026   0.000   1.691
   42        0.665   1.026   0.000   1.691
   43        0.665   1.026   0.000   1.691
   44        0.668   1.033   0.000   1.702
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.025   0.000   1.690
   48        0.669   1.033   0.000   1.702
   49        0.670   1.032   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.666   1.025   0.000   1.691
   52        0.666   1.026   0.000   1.692
   53        0.668   1.031   0.000   1.699
   54        0.666   1.026   0.000   1.692
   55        0.667   1.027   0.000   1.694
   56        0.667   1.027   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.667   1.026   0.000   1.693
   59        0.667   1.027   0.000   1.694
   60        0.666   1.025   0.000   1.691
   61        0.666   1.027   0.000   1.693
   62        0.666   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.693
   64        0.670   1.030   0.000   1.700
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.668   1.026   0.000   1.693
   68        0.668   1.026   0.000   1.694
   69        0.668   1.025   0.000   1.693
   70        0.668   1.025   0.000   1.693
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.695
   74        0.670   1.030   0.000   1.700
   75        0.668   1.026   0.000   1.694
   76        0.667   1.025   0.000   1.693
   77        0.668   1.026   0.000   1.694
   78        0.669   1.028   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.701   0.000   5.260
   81        1.558   3.697   0.000   5.255
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.697   0.000   5.254
   87        1.558   3.697   0.000   5.255
   88        1.558   3.697   0.000   5.255
   89        1.558   3.698   0.000   5.255
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.253
   92        1.558   3.697   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.698   0.000   5.256
   96        1.560   3.736   0.000   5.295
   97        1.560   3.732   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.727   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.559   3.728   0.000   5.287
  107        1.559   3.730   0.000   5.289
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.287
  110        1.558   3.728   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.559   3.705   0.000   5.265
  113        1.563   3.652   0.000   5.215
  114        1.559   3.701   0.000   5.259
  115        1.559   3.701   0.000   5.259
  116        1.559   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.260
  121        1.558   3.701   0.000   5.259
  122        1.559   3.703   0.000   5.262
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.702   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.701   0.000   5.260
  128        1.557   3.745   0.000   5.302
  129        1.556   3.743   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.746   0.000   5.303
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.557   3.749   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.746   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.558   3.752   0.000   5.309
  143        1.557   3.747   0.000   5.304
  144        1.565   3.636   0.000   5.201
  145        1.561   3.691   0.000   5.253
  146        1.560   3.686   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.686   0.000   5.247
  150        1.560   3.686   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.246
  153        1.560   3.686   0.000   5.247
  154        1.561   3.687   0.000   5.247
  155        1.561   3.687   0.000   5.247
  156        1.560   3.685   0.000   5.246
  157        1.561   3.687   0.000   5.247
  158        1.560   3.685   0.000   5.245
  159        1.560   3.685   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.284
  162        1.563   3.723   0.000   5.286
  163        1.562   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.724   0.000   5.286
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.563   3.724   0.000   5.286
  171        1.563   3.723   0.000   5.286
  172        1.562   3.723   0.000   5.286
  173        1.562   3.723   0.000   5.286
  174        1.562   3.723   0.000   5.286
  175        1.562   3.723   0.000   5.286
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.693   0.000   5.254
  181        1.561   3.693   0.000   5.254
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.256
  186        1.561   3.693   0.000   5.254
  187        1.561   3.693   0.000   5.254
  188        1.561   3.693   0.000   5.254
  189        1.560   3.691   0.000   5.252
  190        1.561   3.693   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.561   3.732   0.000   5.292
  194        1.560   3.730   0.000   5.291
  195        1.561   3.731   0.000   5.292
  196        1.560   3.732   0.000   5.293
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.733   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.735   0.000   5.295
  202        1.561   3.732   0.000   5.293
  203        1.561   3.733   0.000   5.293
  204        1.561   3.732   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.732   0.000   5.293
  207        1.561   3.732   0.000   5.293
  208        0.444   0.676   5.759   6.879
--------------------------------------------------
tot        239.104 628.713   6.270 874.086



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.006   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.001   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    231.1920: real time    236.2701
    FORNL :  cpu time      2.1195: real time      2.1825
    STRESS:  cpu time      6.1979: real time      6.4239
    FORCOR:  cpu time      4.3248: real time      4.4029
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14542.64259-13330.08549-14547.64794   334.55642  -207.58999   904.68296
  Hartree  8682.25076  9761.68577  8655.47904   205.48663  -165.46219   713.86998
  E(xc)   -3264.80301 -3260.74182 -3263.74043    -1.10097    -0.06523     0.19958
  Local   -9978.85162-12253.92303 -9925.39795  -537.74606   379.48943 -1615.70301
  n-local  -525.34488  -577.95108  -544.07277    14.74919     0.24556    -1.60845
  augment   650.42487   657.85866   652.81520    -3.42346    -0.09481    -0.61689
  Kinetic 19633.06013 19651.24504 19637.04863    -8.83362     4.69699    -1.75670
  Fock    -3086.31581 -3083.70540 -3086.85645    -0.64633    -0.88977     0.43875
  -------------------------------------------------------------------------------------
  Total     -35.00176   -38.39696   -25.15230     3.04180    10.32999    -0.49377
  in kB     -18.50336   -20.29820   -13.29653     1.60802     5.46085    -0.26103
  external pressure =      -17.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.369E+01 -.247E+02 0.288E+02   -.402E+01 0.243E+02 -.284E+02   0.242E+00 0.296E+00 -.338E+00
   0.180E+01 -.722E+01 0.182E+02   -.214E+01 0.691E+01 -.178E+02   0.249E+00 0.228E+00 -.291E+00
   -.102E+02 0.188E+02 0.335E+02   0.986E+01 -.190E+02 -.330E+02   0.280E+00 0.124E+00 -.418E+00
   0.372E+01 -.792E+01 0.283E+02   -.400E+01 0.760E+01 -.278E+02   0.206E+00 0.237E+00 -.361E+00
   0.550E+01 -.663E+01 0.298E+02   -.577E+01 0.638E+01 -.292E+02   0.200E+00 0.187E+00 -.388E+00
   0.592E+01 -.463E+01 0.235E+02   -.622E+01 0.435E+01 -.231E+02   0.219E+00 0.206E+00 -.353E+00
   0.793E+01 -.290E+01 0.270E+02   -.829E+01 0.263E+01 -.266E+02   0.267E+00 0.195E+00 -.350E+00
   0.547E+01 -.584E+01 0.270E+02   -.579E+01 0.556E+01 -.265E+02   0.235E+00 0.210E+00 -.362E+00
   -.112E+00 0.251E+01 -.239E+02   0.391E+00 -.222E+01 0.234E+02   -.203E+00 -.214E+00 0.375E+00
   -.463E+00 0.738E+01 -.282E+02   0.742E+00 -.711E+01 0.277E+02   -.202E+00 -.193E+00 0.373E+00
   -.519E+01 0.111E+02 -.229E+02   0.545E+01 -.108E+02 0.224E+02   -.189E+00 -.191E+00 0.383E+00
   -.264E+01 0.641E+01 -.272E+02   0.296E+01 -.611E+01 0.267E+02   -.240E+00 -.217E+00 0.380E+00
   -.864E+01 0.150E+01 -.225E+02   0.897E+01 -.121E+01 0.221E+02   -.242E+00 -.215E+00 0.345E+00
   -.156E+02 0.119E+02 -.545E+02   0.159E+02 -.116E+02 0.539E+02   -.155E+00 -.235E+00 0.488E+00
   -.329E+01 0.857E+01 -.267E+02   0.363E+01 -.826E+01 0.262E+02   -.248E+00 -.227E+00 0.370E+00
   -.623E+01 0.221E+01 -.273E+02   0.650E+01 -.195E+01 0.268E+02   -.203E+00 -.191E+00 0.362E+00
   -.143E+02 -.358E+01 -.562E+01   0.134E+02 0.336E+01 0.487E+01   0.960E+00 0.253E+00 0.782E+00
   -.123E+02 -.702E+01 -.600E+01   0.115E+02 0.634E+01 0.516E+01   0.762E+00 0.738E+00 0.877E+00
   -.121E+02 -.752E+01 -.622E+01   0.113E+02 0.681E+01 0.545E+01   0.783E+00 0.777E+00 0.803E+00
   -.105E+02 -.818E+01 -.476E+01   0.101E+02 0.747E+01 0.408E+01   0.431E+00 0.763E+00 0.707E+00
   -.115E+02 -.681E+01 -.727E+01   0.107E+02 0.621E+01 0.641E+01   0.756E+00 0.662E+00 0.899E+00
   -.115E+02 -.603E+01 -.508E+01   0.107E+02 0.537E+01 0.433E+01   0.785E+00 0.719E+00 0.786E+00
   -.120E+02 -.679E+01 -.535E+01   0.112E+02 0.616E+01 0.461E+01   0.810E+00 0.687E+00 0.768E+00
   0.125E+02 0.773E+01 0.634E+01   -.118E+02 -.706E+01 -.551E+01   -.784E+00 -.725E+00 -.868E+00
   0.129E+02 0.532E+01 0.558E+01   -.121E+02 -.472E+01 -.482E+01   -.778E+00 -.654E+00 -.786E+00
   0.141E+02 0.629E+01 0.903E+01   -.134E+02 -.567E+01 -.847E+01   -.701E+00 -.670E+00 -.576E+00
   0.130E+02 0.859E+01 0.494E+01   -.123E+02 -.794E+01 -.416E+01   -.800E+00 -.709E+00 -.807E+00
   0.118E+02 0.729E+01 0.471E+01   -.110E+02 -.660E+01 -.400E+01   -.852E+00 -.748E+00 -.734E+00
   0.999E+01 0.164E+01 0.259E+01   -.924E+01 -.103E+01 -.180E+01   -.791E+00 -.670E+00 -.830E+00
   0.124E+02 0.697E+01 0.706E+01   -.115E+02 -.629E+01 -.633E+01   -.909E+00 -.742E+00 -.763E+00
   0.112E+02 0.913E+01 0.298E+01   -.104E+02 -.858E+01 -.227E+01   -.839E+00 -.598E+00 -.738E+00
   -.190E+02 -.136E+02 -.184E+02   0.211E+02 0.137E+02 0.180E+02   -.207E+01 -.117E+00 0.406E+00
   -.170E+02 -.181E+02 -.212E+02   0.191E+02 0.184E+02 0.207E+02   -.210E+01 -.315E+00 0.534E+00
   -.223E+02 -.118E+02 -.118E+02   0.245E+02 0.119E+02 0.112E+02   -.210E+01 -.145E+00 0.526E+00
   -.189E+02 -.590E+01 -.227E+02   0.212E+02 0.604E+01 0.222E+02   -.219E+01 -.136E+00 0.516E+00
   -.188E+02 -.108E+02 -.183E+02   0.209E+02 0.110E+02 0.177E+02   -.207E+01 -.262E+00 0.618E+00
   -.185E+02 -.140E+02 -.176E+02   0.207E+02 0.143E+02 0.171E+02   -.214E+01 -.318E+00 0.501E+00
   -.175E+02 -.123E+02 -.160E+02   0.197E+02 0.126E+02 0.154E+02   -.212E+01 -.332E+00 0.576E+00
   -.178E+02 -.104E+02 -.183E+02   0.200E+02 0.107E+02 0.178E+02   -.212E+01 -.291E+00 0.535E+00
   0.262E+02 0.107E+02 0.189E+02   -.287E+02 -.110E+02 -.184E+02   0.249E+01 0.289E+00 -.533E+00
   0.206E+02 0.121E+02 0.188E+02   -.226E+02 -.124E+02 -.181E+02   0.202E+01 0.269E+00 -.736E+00
   0.189E+02 0.142E+02 0.186E+02   -.211E+02 -.144E+02 -.180E+02   0.208E+01 0.184E+00 -.552E+00
   0.192E+02 0.123E+02 0.182E+02   -.213E+02 -.126E+02 -.177E+02   0.203E+01 0.306E+00 -.467E+00
   -.604E+00 0.833E+01 0.193E+02   -.195E+01 -.920E+01 -.184E+02   0.251E+01 0.866E+00 -.869E+00
   0.184E+02 0.115E+02 0.172E+02   -.205E+02 -.119E+02 -.167E+02   0.203E+01 0.332E+00 -.509E+00
   0.187E+02 0.114E+02 0.186E+02   -.208E+02 -.116E+02 -.180E+02   0.208E+01 0.250E+00 -.622E+00
   0.184E+02 0.113E+02 0.173E+02   -.205E+02 -.116E+02 -.168E+02   0.210E+01 0.291E+00 -.572E+00
   -.718E+01 0.519E+01 -.218E+02   0.965E+01 -.536E+01 0.195E+02   -.244E+01 0.170E+00 0.227E+01
   0.570E+01 0.503E+01 -.384E+02   -.271E+01 -.523E+01 0.358E+02   -.295E+01 0.204E+00 0.252E+01
   -.975E+01 0.119E+02 -.225E+02   0.120E+02 -.117E+02 0.200E+02   -.224E+01 -.189E+00 0.250E+01
   -.917E+01 0.895E+01 -.267E+02   0.114E+02 -.887E+01 0.241E+02   -.221E+01 -.741E-01 0.261E+01
   -.831E+01 0.825E+01 -.252E+02   0.106E+02 -.814E+01 0.226E+02   -.222E+01 -.111E+00 0.254E+01
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   0.877E+02 0.477E+02 -.762E+02   -.101E+03 -.543E+02 0.887E+02   0.111E+02 0.535E+01 -.102E+02
   0.734E+02 0.512E+02 -.722E+02   -.873E+02 -.579E+02 0.857E+02   0.112E+02 0.542E+01 -.109E+02
   0.729E+02 0.500E+02 -.747E+02   -.867E+02 -.569E+02 0.882E+02   0.111E+02 0.558E+01 -.110E+02
   0.732E+02 0.466E+02 -.752E+02   -.871E+02 -.531E+02 0.888E+02   0.112E+02 0.534E+01 -.110E+02
   0.616E+02 0.439E+02 -.810E+02   -.761E+02 -.501E+02 0.946E+02   0.117E+02 0.504E+01 -.110E+02
   0.739E+02 0.484E+02 -.741E+02   -.877E+02 -.549E+02 0.876E+02   0.112E+02 0.526E+01 -.109E+02
   0.742E+02 0.474E+02 -.755E+02   -.881E+02 -.540E+02 0.891E+02   0.112E+02 0.537E+01 -.110E+02
   -.280E+02 -.227E+02 -.113E+02   0.275E+02 0.219E+02 0.107E+02   0.545E+00 0.768E+00 0.664E+00
 -----------------------------------------------------------------------------------------------
   0.587E+00 -.197E+01 0.292E+01   -.565E-12 0.711E-12 -.817E-12   -.669E+00 0.162E+01 -.262E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59743      2.65515      4.96864        -0.003199     -0.001423     -0.003616
      1.61378     -1.00625     11.87221        -0.001682      0.001115     -0.001951
      1.80934     10.15999      4.97131        -0.001733      0.001913     -0.003600
     -0.17948      6.50740     11.86815        -0.003287      0.000899     -0.002789
     10.92967      2.64456      4.97926        -0.003380     -0.001080     -0.003128
      8.94786     -1.00419     11.85477        -0.003705     -0.001044     -0.003264
      9.13303     10.14782      4.98658        -0.003139     -0.000352     -0.001981
      7.14029      6.51381     11.84220        -0.003100     -0.000516     -0.001501
     -0.06127      1.22935      1.89218         0.003996     -0.000206      0.003999
     -2.03822     -2.43972      8.79192         0.004386      0.001058      0.000294
     -1.87369      8.72802      1.89199         0.004126      0.000794      0.003121
     -3.84888      5.09186      8.78392         0.002630      0.000476      0.002922
      7.26093      1.22220      1.91230         0.002419     -0.001279      0.003067
      5.29217     -2.42078      8.78027         0.003550      0.001194      0.001941
      5.46750      8.74006      1.89748         0.003203      0.000061      0.002071
      3.46963      5.08474      8.78493         0.002712     -0.000678      0.002385
      1.86446     -5.25122     12.33773         0.000455     -0.000785      0.002960
      2.03409      5.94588      5.46945        -0.000428      0.000819      0.000047
      0.05568      2.29523     12.33829         0.001419      0.000993      0.000488
     11.19391     -1.59448      5.45828        -0.002125     -0.000138      0.001859
      9.17681     -5.23512     12.33587        -0.002071     -0.000334      0.001092
      9.36192      5.93513      5.46098        -0.001652     -0.001089      0.002308
      7.38131      2.28294     12.34230        -0.001774     -0.001387      0.000574
     -0.29921      5.44982      1.41984         0.000231     -0.000792     -0.001058
     -2.27967      1.81234      8.29626         0.001833      0.002131     -0.001250
     -2.11734     12.96139      1.40501         0.000744      0.002270     -0.000728
     -4.09256      9.29655      8.30139         0.000813      0.000570     -0.002995
      7.02026      5.44450      1.42645         0.001720      0.000051     -0.001994
      5.03899      1.78487      8.30468        -0.000677     -0.000511     -0.002848
      5.22816     12.96292      1.41716         0.001239     -0.002222     -0.001797
      3.23108      9.33148      8.28699         0.001305     -0.000457     -0.000579
      3.82997      5.40585      1.16542         0.000211      0.003040      0.000246
      1.83693      1.75942      8.06714         0.003749      0.003833     -0.001466
      2.02631     12.90943      1.17669        -0.000739      0.001382      0.000416
      0.03024      9.29080      8.02914         0.003775      0.002639     -0.000400
     11.15642      5.39161      1.17476        -0.001398     -0.000439     -0.006371
      9.18529      1.74483      8.06185         0.000727     -0.002733      0.002506
      9.34921     12.91583      1.16370        -0.000783     -0.001377      0.001226
      7.36575      9.24851      8.06404        -0.001140      0.000201      0.000187
     -0.27521     -1.52127      5.71600         0.002988      0.000441     -0.002396
     -2.27879     -5.16740     12.56376        -0.001417      0.000732     -0.000268
     -2.09719      5.98401      5.70705         0.001574     -0.007559     -0.006194
     -4.07446      2.34041     12.58282        -0.001204     -0.001989      0.002378
      7.11142     -1.53892      5.71567        -0.004630     -0.002163      0.002075
      5.05097     -5.18514     12.58980        -0.008680      0.005039      0.002408
      5.22674      5.98754      5.71422        -0.003121     -0.000577      0.000411
      3.24877      2.34333     12.58295         0.002700      0.000420      0.005063
      3.77655      2.43310      1.04495         0.000829      0.002012     -0.001386
      1.75200     -1.21634      8.02814         0.002291      0.002144     -0.000962
      1.97534      9.92988      1.07477         0.002361     -0.001674      0.000877
     -0.02113      6.30234      7.95613         0.006525      0.005005     -0.001171
     11.10420      2.40619      1.07824        -0.001094      0.000699     -0.001373
      9.17289     -1.23843      7.96886         0.001296     -0.003378     -0.000109
      9.30042      9.92906      1.07459         0.001683     -0.000569     -0.000098
      7.31515      6.26969      7.95621        -0.000499      0.000064      0.000765
     -0.23068      1.46035      5.80787         0.013404     -0.000155     -0.011437
     -2.22279     -2.18695     12.67664        -0.001898      0.001582      0.000320
     -2.06148      8.96443      5.79556         0.000811     -0.001094      0.004094
     -4.02625      5.31777     12.68485        -0.003800     -0.003477      0.002070
      7.08957      1.44691      5.81677        -0.002564     -0.004051      0.001539
      5.10066     -2.20096     12.69084        -0.002300     -0.001211     -0.001360
      5.29003      8.97336      5.80484        -0.002382     -0.003574      0.001415
      3.29636      5.32827     12.67422         0.000351     -0.001709     -0.000349
      3.62403     -0.17934      2.70037        -0.000357      0.000450      0.004045
      1.63196     -3.84966      9.62965        -0.002738      0.002526      0.006918
      1.83146      7.32086      2.74298        -0.001336     -0.000039      0.002357
     -0.15361      3.69538      9.62220         0.002760      0.002775      0.003024
     10.95710     -0.20390      2.74377         0.000287     -0.000052      0.001132
      8.97536     -3.85166      9.62356         0.001097     -0.004268     -0.000867
      9.15605      7.31674      2.74298         0.000504     -0.000555      0.003628
      7.17285      3.65808      9.62487        -0.005357     -0.002636      0.000545
     -0.09194      4.06845      4.13953         0.001835      0.002194     -0.002812
     -2.07608      0.42444     11.01141         0.010463     -0.003345      0.000832
     -1.92512     11.55250      4.11741         0.000319      0.000421     -0.003357
     -3.87965      7.92796     11.01753         0.000108      0.000600      0.002150
      7.22468      4.06174      4.14693        -0.003169     -0.001518     -0.007545
      5.24861      0.41137     11.02484        -0.010298      0.004674      0.002534
      5.48968     11.57424      4.12539        -0.003652     -0.002133     -0.004010
      3.44544      7.93768     11.00630        -0.000958      0.000382     -0.004557
     -1.79454     -1.97878      5.84343         0.004240     -0.000780     -0.001690
     -3.80227     -5.61856     12.70498         0.002189      0.000258     -0.001519
     -3.62300      5.53935      5.84298         0.000648     -0.001791      0.001339
     -5.60057      1.89706     12.72053         0.001142     -0.001341     -0.001220
      5.61174     -2.05460      5.87516         0.003742     -0.000395     -0.000518
      3.52854     -5.64156     12.72747         0.001468     -0.001454     -0.001926
      3.69931      5.54870      5.85568         0.000016     -0.001404     -0.000568
      1.72239      1.89998     12.71869        -0.001453     -0.000075     -0.001132
      5.35722      5.84728      1.03388        -0.000715      0.001278      0.000405
      3.37072      2.17286      7.93058        -0.002589      0.002543      0.001617
      3.55548     13.34507      1.04604        -0.001833      0.000997      0.000761
      1.56273      9.71561      7.89525        -0.004836      0.001106      0.001405
     12.68247      5.83790      1.03972        -0.000972      0.001210     -0.001163
     10.70461      2.20914      7.91227         0.000124      0.001779     -0.000504
     10.87242     13.36578      1.01768        -0.000243     -0.000730      0.000348
      8.89140      9.69240      7.92792         0.000356      0.001676     -0.000057
      3.90146      1.37491      2.26342        -0.000000      0.001393      0.003416
      1.82711     -2.25849      9.26814        -0.002800      0.002637      0.004262
      2.09848      8.88534      2.31262         0.001264      0.002306     -0.001461
      0.09609      5.26809      9.20603        -0.003229      0.002705      0.002263
     11.22315      1.36359      2.31941         0.000341     -0.000894      0.000826
      9.28012     -2.29016      9.20245         0.003118      0.000747     -0.000126
      9.41740      8.88319      2.31301         0.000776     -0.000963      0.003061
      7.44350      5.22051      9.18967         0.000222     -0.000478      0.001968
     -0.34730      2.50104      4.56573        -0.001012     -0.001937      0.000891
     -2.34460     -1.14034     11.44027        -0.000743      0.001237     -0.003623
     -2.22613      9.99520      4.54790        -0.004572     -0.002470      0.000205
     -4.16091      6.36810     11.45340        -0.002569     -0.000887     -0.002555
      6.96645      2.49557      4.57998         0.000514     -0.002742     -0.000733
      4.97540     -1.15207     11.45627        -0.003215     -0.000735     -0.001774
      5.19385     10.01573      4.56108         0.000279     -0.002321     -0.002585
      3.17900      6.36999     11.43120        -0.001538     -0.004655      0.002298
      5.03992      2.35777      0.09285         0.001361      0.001591      0.002393
      3.05493     -1.31967      7.12856         0.001655     -0.001020      0.005104
      3.23524      9.85881      0.11200         0.004240      0.000737     -0.000456
      1.24077      6.21725      6.99699        -0.000226      0.004175      0.004176
     12.36232      2.32020      0.11397         0.001221      0.000734     -0.000010
     10.42417     -1.32869      6.99823         0.005757      0.000287      0.000168
     10.56042      9.84370      0.11409         0.002059     -0.000238      0.001516
      8.57097      6.19882      6.98946         0.003163     -0.003145      0.002664
     -1.49211      1.54519      6.76626        -0.008375      0.003636      0.005234
     -3.47683     -2.11100     13.64675        -0.001101     -0.001171     -0.004384
     -3.31230      9.02996      6.76892        -0.003732     -0.001024      0.001401
     -5.28853      5.37974     13.64285        -0.001928     -0.001151     -0.002812
      5.82566      1.51757      6.77389         0.003353     -0.002957     -0.003383
      3.84644     -2.12394     13.65908        -0.003379     -0.001236     -0.000230
      4.02433      9.06701      6.75774         0.001499     -0.001063     -0.001646
      2.03583      5.41219     13.63472        -0.003882     -0.002850      0.002706
      4.85743     -1.07414      2.12147         0.000362      0.000231      0.001495
      2.87524     -4.67224      8.96445         0.000053      0.002106      0.003544
      3.05768      6.45056      2.11379        -0.000204     -0.000569      0.001589
      1.08311      2.84523      8.98545        -0.003881      0.005165      0.004452
     12.18244     -1.07471      2.11441        -0.001571      0.000384      0.005968
     10.19526     -4.74381      9.01330        -0.000909     -0.001335      0.005549
     10.38286      6.44265      2.11775        -0.000863      0.001419      0.005006
      8.40347      2.78014      9.01336         0.000029     -0.002578      0.003783
     -1.32493      4.93298      4.76389        -0.002674      0.002264     -0.001411
     -3.30627      1.29234     11.63510         0.000206      0.002690     -0.001049
     -3.09619     12.46998      4.77566         0.001117      0.003414     -0.006376
     -5.10233      8.82128     11.62241         0.001733     -0.000101     -0.003575
      5.99543      4.93371      4.77050         0.002820     -0.002460     -0.002511
      4.02324      1.29303     11.64113         0.005122     -0.003469     -0.005610
      4.30023     12.48718      4.75162         0.002827     -0.005328     -0.006744
      2.22310      8.80901     11.64034         0.003259     -0.003715     -0.004730
      3.69134     -0.16004      4.30178         0.000507      0.003984     -0.001216
      1.74149     -3.92435     11.22172         0.000136      0.002273     -0.003248
      1.92151      7.27418      4.34118         0.000394      0.002248     -0.002190
     -0.06323      3.63239     11.22009        -0.000082      0.004524     -0.000887
     11.04738     -0.25925      4.34170        -0.000515      0.001932      0.000811
      9.04404     -3.89696     11.22293        -0.001272     -0.000192      0.001260
      9.24591      7.27004      4.34130         0.000118      0.000300      0.000143
      7.25332      3.61728     11.22351        -0.001084     -0.000091     -0.000131
     -0.17670      4.11630      2.54069        -0.000434      0.001133     -0.000975
     -2.15981      0.47609      9.41365         0.000894      0.001677     -0.001061
     -2.02685     11.62332      2.52290         0.000958     -0.002168     -0.001086
     -3.95989      7.96186      9.41862        -0.001969     -0.000422     -0.003470
      7.13280      4.10978      2.54815         0.000147     -0.002675      0.002717
      5.16693      0.45371      9.42641        -0.000889      0.000770      0.001515
      5.38840     11.62215      2.52730         0.000772     -0.004208      0.001145
      3.35166      7.99664      9.40875         0.000194     -0.002415      0.002722
      3.66942      3.89702      1.74629         0.000210     -0.000640      0.000449
      1.63415      0.26799      8.68587        -0.001629     -0.000887      0.001310
      1.86331     11.40157      1.76215         0.001006      0.001307     -0.001517
     -0.13933      7.78438      8.62096        -0.001739      0.001354      0.002278
     11.00115      3.88168      1.75871        -0.000308     -0.001848      0.001119
      9.06700      0.23444      8.65301         0.001184     -0.001501      0.001953
      9.19869     11.40653      1.74956         0.000661     -0.000684      0.001262
      7.20864      7.73897      8.64832         0.001004     -0.001357      0.000600
     -0.12244     -0.01409      5.12693        -0.000527      0.004129      0.000390
     -2.12456     -3.65628     11.98115         0.001926     -0.001433     -0.001297
     -1.93810      7.49049      5.11719        -0.000621      0.000908     -0.001678
     -3.90985      3.84785     11.99558        -0.001042      0.002237     -0.000001
      7.20369     -0.02451      5.13029         0.004805      0.001147      0.000687
      5.20195     -3.67466     12.00694         0.000576      0.000191     -0.000595
      5.38760      7.49571      5.12806         0.000057      0.001891     -0.000789
      3.40393      3.85209     11.99625         0.001272      0.004286     -0.001665
      1.31273      4.53890      4.73215        -0.002393      0.002107     -0.001159
     -0.66955      0.88914     11.60395        -0.002433     -0.000184     -0.000755
     -0.48568     11.95522      4.68262        -0.000486     -0.000031      0.000704
     -2.46853      8.37710     11.61255        -0.001445     -0.001228     -0.000328
      8.63513      4.52870      4.72811         0.003954      0.001184      0.001364
      6.65925      0.87196     11.61171         0.002939      0.001426      0.002181
      6.90527     12.01865      4.71401         0.002438      0.001469      0.001137
      4.85679      8.39566     11.59310         0.002804      0.001110      0.001744
      2.21958     -0.66393      2.12135        -0.003358     -0.000918     -0.001620
      0.23312     -4.33513      9.03700        -0.000793     -0.001403      0.000567
      0.42119      6.85702      2.15792        -0.000421     -0.000109     -0.002901
     -1.55759      3.22017      9.03222        -0.002464      0.001592     -0.001729
      9.54698     -0.66404      2.15512        -0.000833     -0.003118     -0.001354
      7.56528     -4.29821      9.02149         0.000257     -0.001097     -0.001093
      7.74528      6.85150      2.16087         0.000542      0.000038     -0.001254
      5.76573      3.19429      9.03329         0.001906     -0.000164     -0.001393
      1.16713      1.76500      6.58174        -0.004290      0.004040     -0.001361
     -0.82026     -1.87802     13.44220        -0.001405      0.002565     -0.000287
     -0.66085      9.30358      6.55154        -0.001874     -0.000048      0.001471
     -2.62775      5.63183     13.45564        -0.001204      0.002392      0.000354
      8.48809      1.75458      6.58894         0.000207      0.000717     -0.000418
      6.50455     -1.89231     13.45328        -0.001665      0.001826      0.001789
      6.68564      9.27197      6.58409        -0.000633      0.000948     -0.000707
      4.69367      5.63750     13.44457        -0.001708      0.000349      0.000015
      2.37430      2.12427      0.28345        -0.000011     -0.000238      0.000761
      0.38858     -1.53143      7.20314        -0.002020     -0.000883     -0.001202
      0.57675      9.61935      0.30462         0.001490     -0.001822      0.000451
     -1.41561      5.97154      7.18644        -0.000621     -0.000319     -0.001478
      9.70355      2.09789      0.31094         0.001675     -0.000431      0.002064
      7.78077     -1.53828      7.19602         0.005096     -0.004658     -0.000474
      7.89969      9.62465      0.30499         0.001780     -0.000237     -0.000912
      5.91239      5.96357      7.19220         0.001724     -0.000525      0.000686
      3.85236     -1.57956      5.47806        -0.000656     -0.000392      0.002127
 -----------------------------------------------------------------------------------
    total drift:                               -0.052930     -0.097263     -0.064670


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.01652661 eV

  energy  without entropy=    -2091.01652661  energy(sigma->0) =    -2091.01652661

 d Force = 0.1132588E-03[-0.299E-04, 0.256E-03]  d Energy = 0.1143420E-03-0.108E-05
 d Force = 0.3963442E+00[ 0.396E+00, 0.397E+00]  d Ewald  = 0.3963443E+00-0.248E-07


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


    POTLOK:  cpu time      9.1139: real time      9.2660


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.185E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9351
 eigenvalue spectrum of G is  0.2297  3.6404


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


    WAVPRE:  cpu time      0.1613: real time      0.1884
    FEWALD:  cpu time      0.2674: real time      0.2699
    ORTHCH:  cpu time      5.6973: real time      5.7368
    POTLOK:  cpu time      7.7635: real time      7.8083
    EDDIAG:  cpu time    132.0808: real time    132.9130
    CHARGE:  cpu time      3.8602: real time      3.8791
 writing wavefunctions
     LOOP+:  cpu time   2567.6929: real time   2610.3577


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




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


    POTLOK:  cpu time      5.4697: real time      5.5284
    SETDIJ:  cpu time      3.2232: real time      3.2407
    TRIAL :  cpu time    111.3210: real time    112.0036
    CORREC:  cpu time    104.3898: real time    105.1268
    CHARGE:  cpu time      0.2509: real time      0.2526
    --------------------------------------------
      LOOP:  cpu time    224.6693: real time    226.1670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1300416E-02  (-0.1105983E-02)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9847878 magnetization       3.5548004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.46096059
  -Hartree energ DENC   =    -27099.09322078
  -exchange      EXHF   =      4805.98432737
  -V(xc)+E(xc)   XCENC  =      1971.01641781
  PAW double counting   =    319009.64259539  -318132.29963401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.58246976
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01522547 eV

  energy without entropy =    -2091.01522547  energy(sigma->0) =    -2091.01522547
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2298: real time      0.2312
    SETDIJ:  cpu time      2.6957: real time      2.7099
    TRIAL :  cpu time     96.6665: real time     98.8128
    CORREC:  cpu time     97.0913: real time     99.4920
    CHARGE:  cpu time      0.2528: real time      0.2542
    --------------------------------------------
      LOOP:  cpu time    196.9374: real time    201.5037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1106763E-02  (-0.1894051E-03)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9854268 magnetization       3.5548048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.46096059
  -Hartree energ DENC   =    -27098.45996827
  -exchange      EXHF   =      4805.97123685
  -V(xc)+E(xc)   XCENC  =      1971.00921191
  PAW double counting   =    319001.36976463  -318124.02685821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10841.19647765
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01633223 eV

  energy without entropy =    -2091.01633223  energy(sigma->0) =    -2091.01633223
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2265: real time      0.2278
    SETDIJ:  cpu time      2.6977: real time      2.7122
    TRIAL :  cpu time    100.6926: real time    101.3263
    CORREC:  cpu time    132.6952: real time    138.1341
    CHARGE:  cpu time      3.3315: real time      3.3501
    --------------------------------------------
      LOOP:  cpu time    239.6448: real time    245.7546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894055E-03  (-0.3321142E-04)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853750 magnetization       3.5548013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.46096059
  -Hartree energ DENC   =    -27098.67502794
  -exchange      EXHF   =      4805.98194677
  -V(xc)+E(xc)   XCENC  =      1971.01531484
  PAW double counting   =    318999.44911934  -318122.10876353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.99586962
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01652164 eV

  energy without entropy =    -2091.01652164  energy(sigma->0) =    -2091.01652164
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2283: real time      0.2298
    SETDIJ:  cpu time      3.0214: real time      3.0400
    TRIAL :  cpu time    141.8166: real time    143.7911
    CORREC:  cpu time    147.0474: real time    158.1440
    CHARGE:  cpu time      0.2540: real time      0.2556
    --------------------------------------------
      LOOP:  cpu time    292.3792: real time    305.4745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3323940E-04  (-0.7599600E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9852495 magnetization       3.5547802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.46096059
  -Hartree energ DENC   =    -27098.71444014
  -exchange      EXHF   =      4805.98066916
  -V(xc)+E(xc)   XCENC  =      1971.01519817
  PAW double counting   =    318999.33791465  -318121.99887843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.95377679
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01655488 eV

  energy without entropy =    -2091.01655488  energy(sigma->0) =    -2091.01655488
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2273: real time      0.2287
    SETDIJ:  cpu time      2.6957: real time      2.7106
    TRIAL :  cpu time    119.3329: real time    123.5282
    CORREC:  cpu time    109.8685: real time    111.9243
    CHARGE:  cpu time      2.9931: real time      3.3381
    --------------------------------------------
      LOOP:  cpu time    235.1291: real time    241.7445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7607992E-05  (-0.2051925E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9852566 magnetization       3.5547679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.46096059
  -Hartree energ DENC   =    -27098.68816050
  -exchange      EXHF   =      4805.97783441
  -V(xc)+E(xc)   XCENC  =      1971.01396166
  PAW double counting   =    318998.55439844  -318121.21531295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.97604205
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01656249 eV

  energy without entropy =    -2091.01656249  energy(sigma->0) =    -2091.01656249
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2269: real time      0.2308
    SETDIJ:  cpu time      2.6937: real time      2.7095
    TRIAL :  cpu time     97.5673: real time     98.2020
    CORREC:  cpu time     99.0317: real time    101.2276
    CHARGE:  cpu time      0.2530: real time      0.2544
    --------------------------------------------
      LOOP:  cpu time    199.8500: real time    202.7043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2049445E-05  (-0.6102417E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853029 magnetization       3.5547671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.46096059
  -Hartree energ DENC   =    -27098.68459959
  -exchange      EXHF   =      4805.97769385
  -V(xc)+E(xc)   XCENC  =      1971.01391279
  PAW double counting   =    318998.02656079  -318120.68731971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.97957118
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01656454 eV

  energy without entropy =    -2091.01656454  energy(sigma->0) =    -2091.01656454
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2308: real time      0.2322
    SETDIJ:  cpu time      2.7029: real time      2.7172
    TRIAL :  cpu time    101.4369: real time    103.2329
    CORREC:  cpu time    104.1406: real time    111.0637
    EDDIAG:  cpu time    106.5412: real time    109.5251
    CHARGE:  cpu time      0.3004: real time      0.3021
    --------------------------------------------
      LOOP:  cpu time    315.3646: real time    327.0880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6085293E-06  (-0.2645991E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853206 magnetization       3.5547662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.46096059
  -Hartree energ DENC   =    -27098.69321135
  -exchange      EXHF   =      4805.97852695
  -V(xc)+E(xc)   XCENC  =      1971.01423694
  PAW double counting   =    318998.08288259  -318120.74370990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.97184789
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01656515 eV

  energy without entropy =    -2091.01656515  energy(sigma->0) =    -2091.01656515
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8398


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2250       2  -5.2023       3  -5.1624       4  -5.2147       5  -5.2395
       6  -5.2358       7  -5.1967       8  -5.2352       9  -5.2448      10  -5.2269
      11  -5.2323      12  -5.2171      13  -5.2527      14  -5.1687      15  -5.2300
      16  -5.2405      17 -70.7579      18 -70.8224      19 -70.8194      20 -70.7961
      21 -70.8143      22 -70.8106      23 -70.8044      24 -70.8275      25 -70.8091
      26 -70.8142      27 -70.7962      28 -70.8202      29 -70.8020      30 -70.8328
      31 -70.8399      32 -82.0620      33 -82.0627      34 -82.0786      35 -82.0793
      36 -82.0687      37 -82.0625      38 -82.0496      39 -82.0494      40 -82.0526
      41 -82.0636      42 -82.0529      43 -82.0487      44 -81.9758      45 -82.0589
      46 -82.0664      47 -82.0602      48 -82.0066      49 -82.0026      50 -82.0510
      51 -82.0567      52 -82.0596      53 -82.0204      54 -82.0462      55 -82.0460
      56 -82.0450      57 -82.0633      58 -82.0564      59 -82.0477      60 -82.0575
      61 -82.0455      62 -82.0552      63 -82.0514      64 -81.6998      65 -81.6872
      66 -81.7152      67 -81.7176      68 -81.7109      69 -81.7182      70 -81.7183
      71 -81.7077      72 -81.7150      73 -81.6962      74 -81.7132      75 -81.7190
      76 -81.7230      77 -81.7058      78 -81.7019      79 -81.7121      80 -63.4506
      81 -63.4878      82 -63.4798      83 -63.4782      84 -63.4786      85 -63.4922
      86 -63.4885      87 -63.4803      88 -63.4940      89 -63.4750      90 -63.4946
      91 -63.4769      92 -63.4901      93 -63.4792      94 -63.4771      95 -63.4709
      96 -64.2905      97 -64.2965      98 -64.3080      99 -64.3075     100 -64.3089
     101 -64.3109     102 -64.3073     103 -64.3086     104 -64.3070     105 -64.3044
     106 -64.3310     107 -64.3110     108 -64.3115     109 -64.3014     110 -64.3180
     111 -64.3097     112 -63.3808     113 -63.4392     114 -63.3947     115 -63.3956
     116 -63.4037     117 -63.3931     118 -63.3827     119 -63.3935     120 -63.3882
     121 -63.4052     122 -63.3939     123 -63.3865     124 -63.3915     125 -63.3864
     126 -63.3903     127 -63.3966     128 -64.2303     129 -64.2039     130 -64.2063
     131 -64.2037     132 -64.1907     133 -64.1921     134 -64.2042     135 -64.1964
     136 -64.2013     137 -64.1838     138 -64.2313     139 -64.2101     140 -64.2050
     141 -64.1960     142 -64.1787     143 -64.1932     144 -63.2906     145 -63.1379
     146 -63.1718     147 -63.1788     148 -63.1711     149 -63.1637     150 -63.1707
     151 -63.1646     152 -63.1783     153 -63.1560     154 -63.2028     155 -63.1698
     156 -63.1762     157 -63.1553     158 -63.1799     159 -63.1689     160 -64.1952
     161 -64.2127     162 -64.1980     163 -64.1905     164 -64.2032     165 -64.1999
     166 -64.1834     167 -64.1931     168 -64.1952     169 -64.2031     170 -64.1911
     171 -64.1903     172 -64.1942     173 -64.1917     174 -64.1976     175 -64.1967
     176 -63.1660     177 -63.1533     178 -63.2900     179 -63.1755     180 -63.1652
     181 -63.1578     182 -63.1604     183 -63.1617     184 -63.2019     185 -63.1598
     186 -63.1673     187 -63.1650     188 -63.1616     189 -63.1701     190 -63.1639
     191 -63.1573     192 -64.2782     193 -64.2941     194 -64.2769     195 -64.2927
     196 -64.2878     197 -64.2733     198 -64.2773     199 -64.2763     200 -64.2815
     201 -64.3004     202 -64.2774     203 -64.2707     204 -64.2813     205 -64.2520
     206 -64.2745     207 -64.2792     208 -41.9938



 E-fermi :  -1.5448     XC(G=0):  -6.3793     alpha+bet : -9.1601

 Fermi energy:         5.9232616892

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7477      1.00000
      2     -23.7215      1.00000
      3     -23.7151      1.00000
      4     -23.7108      1.00000
      5     -23.5930      1.00000
      6     -23.5886      1.00000
      7     -23.5757      1.00000
      8     -23.5728      1.00000
      9     -23.3420      1.00000
     10     -23.3152      1.00000
     11     -23.3057      1.00000
     12     -23.2919      1.00000
     13     -23.2870      1.00000
     14     -23.2706      1.00000
     15     -23.2566      1.00000
     16     -23.2395      1.00000
     17     -23.0550      1.00000
     18     -23.0331      1.00000
     19     -23.0189      1.00000
     20     -23.0024      1.00000
     21     -22.9948      1.00000
     22     -22.9909      1.00000
     23     -22.9779      1.00000
     24     -22.9761      1.00000
     25     -22.9722      1.00000
     26     -22.9669      1.00000
     27     -22.9512      1.00000
     28     -22.9467      1.00000
     29     -22.6124      1.00000
     30     -22.5820      1.00000
     31     -22.5661      1.00000
     32     -22.5489      1.00000
     33     -22.4425      1.00000
     34     -22.3782      1.00000
     35     -22.3616      1.00000
     36     -22.3526      1.00000
     37     -22.3517      1.00000
     38     -22.3356      1.00000
     39     -22.3218      1.00000
     40     -22.3135      1.00000
     41     -22.3083      1.00000
     42     -22.2997      1.00000
     43     -22.2886      1.00000
     44     -22.2756      1.00000
     45     -21.8620      1.00000
     46     -21.8561      1.00000
     47     -21.8511      1.00000
     48     -21.8497      1.00000
     49     -21.8466      1.00000
     50     -21.8417      1.00000
     51     -21.8417      1.00000
     52     -21.8409      1.00000
     53     -21.8390      1.00000
     54     -21.8387      1.00000
     55     -21.8371      1.00000
     56     -21.8365      1.00000
     57     -21.8345      1.00000
     58     -21.8298      1.00000
     59     -21.8292      1.00000
     60     -21.8273      1.00000
     61     -21.8260      1.00000
     62     -21.8237      1.00000
     63     -21.8179      1.00000
     64     -21.8132      1.00000
     65     -21.7386      1.00000
     66     -21.5520      1.00000
     67     -21.5229      1.00000
     68     -21.5028      1.00000
     69     -21.4968      1.00000
     70     -21.4839      1.00000
     71     -21.4269      1.00000
     72     -21.4179      1.00000
     73     -21.4096      1.00000
     74     -21.3895      1.00000
     75     -21.3853      1.00000
     76     -21.3758      1.00000
     77     -21.3696      1.00000
     78     -21.3663      1.00000
     79     -21.3593      1.00000
     80     -21.2950      1.00000
     81     -21.2748      1.00000
     82     -21.2204      1.00000
     83     -21.1733      1.00000
     84     -21.1493      1.00000
     85     -21.1350      1.00000
     86     -21.1311      1.00000
     87     -21.1278      1.00000
     88     -21.1011      1.00000
     89     -21.0978      1.00000
     90     -21.0771      1.00000
     91     -21.0680      1.00000
     92     -21.0588      1.00000
     93     -21.0427      1.00000
     94     -21.0274      1.00000
     95     -21.0212      1.00000
     96     -21.0138      1.00000
     97     -21.0036      1.00000
     98     -21.0026      1.00000
     99     -20.9987      1.00000
    100     -20.9885      1.00000
    101     -20.9821      1.00000
    102     -20.9780      1.00000
    103     -20.9719      1.00000
    104     -20.9668      1.00000
    105     -20.9630      1.00000
    106     -20.9602      1.00000
    107     -20.9602      1.00000
    108     -20.9551      1.00000
    109     -20.9363      1.00000
    110     -20.9256      1.00000
    111     -20.9175      1.00000
    112     -20.9158      1.00000
    113     -20.8246      1.00000
    114     -20.7817      1.00000
    115     -20.7761      1.00000
    116     -20.7693      1.00000
    117     -20.7650      1.00000
    118     -20.7601      1.00000
    119     -20.7576      1.00000
    120     -20.7516      1.00000
    121     -20.7009      1.00000
    122     -20.5990      1.00000
    123     -20.5977      1.00000
    124     -20.5967      1.00000
    125     -20.5938      1.00000
    126     -20.5902      1.00000
    127     -20.5891      1.00000
    128     -20.5856      1.00000
    129     -13.5350      1.00000
    130     -13.5261      1.00000
    131     -13.5239      1.00000
    132     -13.5187      1.00000
    133     -13.5180      1.00000
    134     -13.5153      1.00000
    135     -13.5149      1.00000
    136     -13.5120      1.00000
    137     -13.5089      1.00000
    138     -13.5075      1.00000
    139     -13.5050      1.00000
    140     -13.5023      1.00000
    141     -13.5015      1.00000
    142     -13.4961      1.00000
    143     -13.4951      1.00000
    144     -13.4943      1.00000
    145     -13.4923      1.00000
    146     -13.4893      1.00000
    147     -13.4860      1.00000
    148     -13.4847      1.00000
    149     -13.4836      1.00000
    150     -13.4828      1.00000
    151     -13.4794      1.00000
    152     -13.4785      1.00000
    153     -13.4731      1.00000
    154     -13.4713      1.00000
    155     -13.4586      1.00000
    156     -13.4581      1.00000
    157     -13.4545      1.00000
    158     -13.4532      1.00000
    159     -13.4524      1.00000
    160     -13.4487      1.00000
    161     -13.4471      1.00000
    162     -13.4460      1.00000
    163     -13.4439      1.00000
    164     -13.4395      1.00000
    165     -13.4383      1.00000
    166     -13.4364      1.00000
    167     -13.4342      1.00000
    168     -13.4313      1.00000
    169     -13.4290      1.00000
    170     -13.4260      1.00000
    171     -13.4224      1.00000
    172     -13.4193      1.00000
    173     -13.4124      1.00000
    174     -13.4025      1.00000
    175     -13.3823      1.00000
    176     -13.3724      1.00000
    177     -11.5592      1.00000
    178     -11.4496      1.00000
    179     -11.3856      1.00000
    180     -11.3499      1.00000
    181     -10.9594      1.00000
    182     -10.9537      1.00000
    183     -10.8487      1.00000
    184     -10.8280      1.00000
    185     -10.7942      1.00000
    186     -10.7328      1.00000
    187     -10.7291      1.00000
    188     -10.6918      1.00000
    189     -10.6810      1.00000
    190     -10.6151      1.00000
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 Fermi energy:        -1.5448380109

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7394      1.00000
      2     -23.7130      1.00000
      3     -23.7054      1.00000
      4     -23.7038      1.00000
      5     -23.5867      1.00000
      6     -23.5789      1.00000
      7     -23.5678      1.00000
      8     -23.5649      1.00000
      9     -23.3323      1.00000
     10     -23.3064      1.00000
     11     -23.2946      1.00000
     12     -23.2842      1.00000
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    600       9.1243      0.00000
    601       9.1512      0.00000
    602       9.1692      0.00000
    603       9.1892      0.00000
    604       9.2101      0.00000
    605       9.2280      0.00000
    606       9.2378      0.00000
    607       9.2475      0.00000
    608       9.2562      0.00000
    609       9.3097      0.00000
    610       9.3263      0.00000
    611       9.3408      0.00000
    612       9.3598      0.00000
    613       9.3694      0.00000
    614       9.3793      0.00000
    615       9.3884      0.00000
    616       9.4044      0.00000
    617       9.4333      0.00000
    618       9.4648      0.00000
    619       9.4693      0.00000
    620       9.5046      0.00000
    621       9.5448      0.00000
    622       9.5778      0.00000
    623       9.5973      0.00000
    624       9.6129      0.00000
    625       9.6422      0.00000
    626       9.6528      0.00000
    627       9.6806      0.00000
    628       9.6859      0.00000
    629       9.7053      0.00000
    630       9.7343      0.00000
    631       9.7413      0.00000
    632       9.7587      0.00000
    633       9.7602      0.00000
    634       9.7699      0.00000
    635       9.7731      0.00000
    636       9.7834      0.00000
    637       9.7992      0.00000
    638       9.8209      0.00000
    639       9.8370      0.00000
    640       9.8566      0.00000
    641       9.8965      0.00000
    642       9.9120      0.00000
    643       9.9171      0.00000
    644       9.9372      0.00000
    645       9.9616      0.00000
    646      10.0379      0.00000
    647      10.0683      0.00000
    648      10.0834      0.00000
    649      10.0936      0.00000
    650      10.1189      0.00000
    651      10.1615      0.00000
    652      10.1762      0.00000
    653      10.1859      0.00000
    654      10.2021      0.00000
    655      10.2250      0.00000
    656      10.2443      0.00000
    657      10.2855      0.00000
    658      10.2984      0.00000
    659      10.3149      0.00000
    660      10.3276      0.00000
    661      10.3332      0.00000
    662      10.3373      0.00000
    663      10.3393      0.00000
    664      10.3608      0.00000
    665      10.3854      0.00000
    666      10.4174      0.00000
    667      10.4801      0.00000
    668      10.4972      0.00000
    669      10.5218      0.00000
    670      10.5232      0.00000
    671      10.5383      0.00000
    672      10.5428      0.00000
    673      10.5488      0.00000
    674      10.5751      0.00000
    675      10.5883      0.00000
    676      10.5951      0.00000
    677      10.6249      0.00000
    678      10.6506      0.00000
    679      10.6607      0.00000
    680      10.6831      0.00000
    681      10.6891      0.00000
    682      10.6991      0.00000
    683      10.7230      0.00000
    684      10.7447      0.00000
    685      10.7945      0.00000
    686      10.8448      0.00000
    687      10.8692      0.00000
    688      10.8800      0.00000
    689      10.8920      0.00000
    690      10.9162      0.00000
    691      10.9302      0.00000
    692      10.9344      0.00000
    693      10.9440      0.00000
    694      10.9831      0.00000
    695      10.9887      0.00000
    696      11.0078      0.00000
    697      11.0192      0.00000
    698      11.0380      0.00000
    699      11.1233      0.00000
    700      11.1579      0.00000
    701      11.1697      0.00000
    702      11.1788      0.00000
    703      11.1911      0.00000
    704      11.2033      0.00000
    705      11.2162      0.00000
    706      11.2266      0.00000
    707      11.2613      0.00000
    708      11.2910      0.00000
    709      11.3302      0.00000
    710      11.3735      0.00000
    711      11.3773      0.00000
    712      11.3880      0.00000
    713      11.4029      0.00000
    714      11.4199      0.00000
    715      11.4529      0.00000
    716      11.4662      0.00000
    717      11.4947      0.00000
    718      11.4970      0.00000
    719      11.5156      0.00000
    720      11.5240      0.00000
    721      11.5314      0.00000
    722      11.5914      0.00000
    723      11.6013      0.00000
    724      11.6224      0.00000
    725      11.6457      0.00000
    726      11.6512      0.00000
    727      11.6636      0.00000
    728      11.6836      0.00000
    729      11.7517      0.00000
    730      11.7637      0.00000
    731      11.8043      0.00000
    732      11.8266      0.00000
    733      11.8490      0.00000
    734      11.8538      0.00000
    735      11.8585      0.00000
    736      11.8814      0.00000
    737      11.9032      0.00000
    738      11.9087      0.00000
    739      11.9226      0.00000
    740      11.9397      0.00000
    741      11.9576      0.00000
    742      11.9659      0.00000
    743      11.9837      0.00000
    744      11.9875      0.00000
    745      12.0399      0.00000
    746      12.0490      0.00000
    747      12.0596      0.00000
    748      12.0793      0.00000
    749      12.1040      0.00000
    750      12.1101      0.00000
    751      12.1330      0.00000
    752      12.1481      0.00000
    753      12.1707      0.00000
    754      12.1957      0.00000
    755      12.2026      0.00000
    756      12.2157      0.00000
    757      12.2340      0.00000
    758      12.2709      0.00000
    759      12.3045      0.00000
    760      12.3296      0.00000
    761      12.3388      0.00000
    762      12.3670      0.00000
    763      12.3806      0.00000
    764      12.4523      0.00000
    765      12.4908      0.00000
    766      12.5156      0.00000
    767      12.5344      0.00000
    768      12.6079      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
-14.256  -0.000  -0.014 -13.290  -0.000  -0.013   0.001  -0.002
 -0.000 -14.280  -0.003  -0.000 -13.311  -0.003  -0.001   0.002
 -0.014  -0.003 -14.288  -0.013  -0.003 -13.318   0.001  -0.001
-13.290  -0.000  -0.013 -12.387  -0.000  -0.012   0.001  -0.002
 -0.000 -13.311  -0.003  -0.000 -12.406  -0.003  -0.001   0.002
 -0.013  -0.003 -13.318  -0.012  -0.003 -12.412   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.255  -0.000  -0.014 -13.288  -0.000  -0.013   0.001  -0.002
 -0.000 -14.279  -0.004  -0.000 -13.310  -0.003  -0.001   0.002
 -0.014  -0.004 -14.286  -0.013  -0.003 -13.317   0.001  -0.001
-13.288  -0.000  -0.013 -12.386  -0.000  -0.012   0.001  -0.002
 -0.000 -13.310  -0.003  -0.000 -12.406  -0.003  -0.001   0.002
 -0.013  -0.003 -13.317  -0.012  -0.003 -12.412   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.080  -0.145  -0.839  -0.083   0.132   0.043  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.080   2.593  -0.018  -0.083  -0.620   0.014  -0.052   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.145  -0.018   2.483   0.132   0.014  -0.515   0.034  -0.001  -0.010  -0.004  -0.011  -0.025   0.008
 -0.839  -0.083   0.132   0.854   0.086  -0.118  -0.047  -0.002  -0.008  -0.006  -0.011   0.004   0.015
 -0.083  -0.620   0.014   0.086   0.658  -0.009   0.057   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.515  -0.118  -0.009   0.560  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.043  -0.052   0.034  -0.047   0.057  -0.038   0.283   0.014  -0.008   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.014   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.010  -0.008   0.004   0.011  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.006  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003  -0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.006   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001   0.000   0.003   0.002   0.000  -0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.006   0.000  -0.002  -0.006  -0.000   0.046   0.001   0.001   0.000  -0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   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  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -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   0.001   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.034   0.032   6.105
    2        0.041   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.032   6.105
    7        0.041   6.036   0.033   6.109
    8        0.040   6.034   0.031   6.105
    9        0.040   6.033   0.031   6.105
   10        0.040   6.034   0.032   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.037   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.105
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.426   0.469   0.000   0.895
   21        0.425   0.469   0.000   0.894
   22        0.425   0.469   0.000   0.894
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.892
   25        0.425   0.468   0.000   0.893
   26        0.425   0.469   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.425   0.468   0.000   0.893
   29        0.425   0.468   0.000   0.893
   30        0.424   0.467   0.000   0.891
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.692
   33        0.665   1.025   0.000   1.690
   34        0.665   1.025   0.000   1.689
   35        0.664   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.665   1.025   0.000   1.690
   38        0.665   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.665   1.028   0.000   1.693
   41        0.665   1.026   0.000   1.691
   42        0.665   1.026   0.000   1.691
   43        0.665   1.026   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.025   0.000   1.690
   48        0.669   1.033   0.000   1.702
   49        0.670   1.032   0.000   1.702
   50        0.666   1.026   0.000   1.693
   51        0.666   1.025   0.000   1.691
   52        0.666   1.026   0.000   1.692
   53        0.668   1.031   0.000   1.699
   54        0.666   1.026   0.000   1.692
   55        0.667   1.027   0.000   1.694
   56        0.667   1.027   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.667   1.026   0.000   1.693
   59        0.667   1.027   0.000   1.694
   60        0.666   1.025   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.666   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.693
   64        0.670   1.030   0.000   1.700
   65        0.669   1.028   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.668   1.026   0.000   1.693
   68        0.668   1.026   0.000   1.694
   69        0.668   1.025   0.000   1.692
   70        0.668   1.025   0.000   1.693
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.695
   74        0.670   1.030   0.000   1.700
   75        0.668   1.026   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.668   1.026   0.000   1.694
   78        0.669   1.028   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.701   0.000   5.259
   81        1.558   3.697   0.000   5.255
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.698   0.000   5.255
   86        1.558   3.697   0.000   5.254
   87        1.558   3.697   0.000   5.255
   88        1.558   3.697   0.000   5.255
   89        1.558   3.698   0.000   5.255
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.253
   92        1.558   3.696   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.698   0.000   5.255
   96        1.560   3.735   0.000   5.295
   97        1.560   3.731   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.727   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.559   3.730   0.000   5.288
  106        1.559   3.727   0.000   5.286
  107        1.559   3.730   0.000   5.288
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.287
  110        1.558   3.728   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.559   3.705   0.000   5.265
  113        1.563   3.652   0.000   5.215
  114        1.559   3.701   0.000   5.259
  115        1.559   3.701   0.000   5.259
  116        1.559   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.260
  121        1.558   3.701   0.000   5.259
  122        1.559   3.703   0.000   5.262
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.702   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.701   0.000   5.260
  128        1.557   3.745   0.000   5.302
  129        1.556   3.743   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.746   0.000   5.303
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.557   3.749   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.557   3.747   0.000   5.304
  144        1.565   3.636   0.000   5.201
  145        1.561   3.691   0.000   5.253
  146        1.560   3.686   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.686   0.000   5.247
  150        1.560   3.686   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.246
  153        1.560   3.686   0.000   5.247
  154        1.561   3.687   0.000   5.247
  155        1.561   3.687   0.000   5.247
  156        1.560   3.685   0.000   5.246
  157        1.561   3.687   0.000   5.247
  158        1.560   3.685   0.000   5.245
  159        1.560   3.685   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.284
  162        1.563   3.723   0.000   5.286
  163        1.562   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.723   0.000   5.286
  166        1.562   3.724   0.000   5.286
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.563   3.724   0.000   5.286
  171        1.563   3.723   0.000   5.286
  172        1.562   3.723   0.000   5.286
  173        1.562   3.723   0.000   5.286
  174        1.562   3.723   0.000   5.285
  175        1.562   3.723   0.000   5.286
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.693   0.000   5.254
  181        1.561   3.693   0.000   5.254
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.255
  186        1.561   3.693   0.000   5.254
  187        1.561   3.693   0.000   5.254
  188        1.561   3.693   0.000   5.254
  189        1.560   3.691   0.000   5.252
  190        1.561   3.693   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.561   3.732   0.000   5.292
  194        1.560   3.730   0.000   5.291
  195        1.561   3.731   0.000   5.292
  196        1.560   3.732   0.000   5.293
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.733   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.735   0.000   5.295
  202        1.561   3.732   0.000   5.293
  203        1.561   3.733   0.000   5.293
  204        1.561   3.732   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.732   0.000   5.293
  207        1.561   3.732   0.000   5.293
  208        0.444   0.676   5.759   6.879
--------------------------------------------------
tot        239.104 628.709   6.269 874.082



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.006   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.001   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    188.3443: real time    192.5874
    FORNL :  cpu time      1.8465: real time      1.9974
    STRESS:  cpu time      6.0293: real time      6.0628
    FORCOR:  cpu time      3.7885: real time      3.8696
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14542.82586-13331.28050-14547.01531   334.64181  -206.74751   904.60765
  Hartree  8681.84697  9761.18897  8655.66181   205.42082  -165.19626   713.73724
  E(xc)   -3264.79582 -3260.73106 -3263.73368    -1.10214    -0.06761     0.19993
  Local   -9978.21036-12252.33490 -9926.16995  -537.73525   378.43652 -1615.46340
  n-local  -525.34486  -578.00564  -544.05853    14.75276     0.28557    -1.60656
  augment   650.41866   657.86472   652.81022    -3.42658    -0.09860    -0.61980
  Kinetic 19632.96930 19651.26336 19636.94351    -8.86443     4.65123    -1.79691
  Fock    -3086.30293 -3083.69239 -3086.84375    -0.64591    -0.89154     0.43980
  -------------------------------------------------------------------------------------
  Total     -35.02451   -38.50706   -25.18530     3.04109    10.37181    -0.50205
  in kB     -18.51538   -20.35640   -13.31398     1.60764     5.48296    -0.26541
  external pressure =      -17.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.368E+01 -.247E+02 0.288E+02   -.401E+01 0.243E+02 -.283E+02   0.241E+00 0.296E+00 -.336E+00
   0.180E+01 -.723E+01 0.182E+02   -.214E+01 0.692E+01 -.178E+02   0.249E+00 0.229E+00 -.290E+00
   -.102E+02 0.188E+02 0.335E+02   0.985E+01 -.190E+02 -.330E+02   0.279E+00 0.124E+00 -.417E+00
   0.371E+01 -.793E+01 0.283E+02   -.399E+01 0.761E+01 -.278E+02   0.205E+00 0.238E+00 -.360E+00
   0.549E+01 -.663E+01 0.298E+02   -.576E+01 0.638E+01 -.292E+02   0.200E+00 0.187E+00 -.389E+00
   0.591E+01 -.463E+01 0.235E+02   -.621E+01 0.435E+01 -.231E+02   0.219E+00 0.206E+00 -.352E+00
   0.791E+01 -.290E+01 0.270E+02   -.828E+01 0.264E+01 -.266E+02   0.267E+00 0.194E+00 -.350E+00
   0.546E+01 -.585E+01 0.270E+02   -.578E+01 0.557E+01 -.265E+02   0.235E+00 0.210E+00 -.362E+00
   -.926E-01 0.250E+01 -.239E+02   0.370E+00 -.222E+01 0.234E+02   -.202E+00 -.214E+00 0.376E+00
   -.448E+00 0.738E+01 -.282E+02   0.727E+00 -.712E+01 0.277E+02   -.202E+00 -.193E+00 0.373E+00
   -.518E+01 0.111E+02 -.229E+02   0.544E+01 -.108E+02 0.224E+02   -.189E+00 -.191E+00 0.382E+00
   -.263E+01 0.641E+01 -.272E+02   0.295E+01 -.612E+01 0.267E+02   -.240E+00 -.217E+00 0.380E+00
   -.863E+01 0.150E+01 -.225E+02   0.896E+01 -.121E+01 0.221E+02   -.242E+00 -.215E+00 0.344E+00
   -.156E+02 0.119E+02 -.545E+02   0.159E+02 -.116E+02 0.539E+02   -.155E+00 -.235E+00 0.487E+00
   -.329E+01 0.859E+01 -.267E+02   0.362E+01 -.828E+01 0.262E+02   -.248E+00 -.228E+00 0.369E+00
   -.622E+01 0.220E+01 -.272E+02   0.649E+01 -.194E+01 0.268E+02   -.203E+00 -.191E+00 0.361E+00
   -.143E+02 -.359E+01 -.561E+01   0.134E+02 0.336E+01 0.486E+01   0.962E+00 0.256E+00 0.778E+00
   -.123E+02 -.702E+01 -.601E+01   0.115E+02 0.634E+01 0.517E+01   0.763E+00 0.740E+00 0.878E+00
   -.121E+02 -.752E+01 -.620E+01   0.113E+02 0.681E+01 0.543E+01   0.782E+00 0.776E+00 0.797E+00
   -.105E+02 -.818E+01 -.475E+01   0.101E+02 0.748E+01 0.407E+01   0.440E+00 0.764E+00 0.702E+00
   -.115E+02 -.681E+01 -.728E+01   0.107E+02 0.620E+01 0.642E+01   0.763E+00 0.662E+00 0.899E+00
   -.115E+02 -.605E+01 -.508E+01   0.107E+02 0.538E+01 0.433E+01   0.789E+00 0.725E+00 0.785E+00
   -.120E+02 -.680E+01 -.536E+01   0.112E+02 0.617E+01 0.462E+01   0.815E+00 0.691E+00 0.768E+00
   0.125E+02 0.773E+01 0.635E+01   -.118E+02 -.707E+01 -.552E+01   -.786E+00 -.725E+00 -.871E+00
   0.129E+02 0.533E+01 0.556E+01   -.121E+02 -.473E+01 -.481E+01   -.784E+00 -.656E+00 -.779E+00
   0.141E+02 0.630E+01 0.903E+01   -.135E+02 -.568E+01 -.847E+01   -.705E+00 -.675E+00 -.578E+00
   0.130E+02 0.859E+01 0.492E+01   -.123E+02 -.794E+01 -.415E+01   -.808E+00 -.709E+00 -.795E+00
   0.118E+02 0.729E+01 0.469E+01   -.110E+02 -.661E+01 -.399E+01   -.858E+00 -.750E+00 -.729E+00
   0.100E+02 0.165E+01 0.261E+01   -.925E+01 -.104E+01 -.181E+01   -.793E+00 -.672E+00 -.829E+00
   0.124E+02 0.697E+01 0.705E+01   -.115E+02 -.629E+01 -.632E+01   -.915E+00 -.744E+00 -.758E+00
   0.112E+02 0.914E+01 0.299E+01   -.105E+02 -.859E+01 -.227E+01   -.846E+00 -.601E+00 -.738E+00
   -.190E+02 -.136E+02 -.184E+02   0.211E+02 0.137E+02 0.180E+02   -.207E+01 -.120E+00 0.405E+00
   -.169E+02 -.180E+02 -.212E+02   0.191E+02 0.184E+02 0.207E+02   -.211E+01 -.317E+00 0.536E+00
   -.223E+02 -.118E+02 -.118E+02   0.244E+02 0.119E+02 0.112E+02   -.211E+01 -.148E+00 0.527E+00
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   -.108E+03 0.428E+02 -.823E+01   0.128E+03 -.494E+02 0.117E+02   -.163E+02 0.541E+01 -.276E+01
   -.110E+03 0.454E+02 -.485E+01   0.130E+03 -.523E+02 0.817E+01   -.167E+02 0.565E+01 -.267E+01
   -.107E+03 0.433E+02 -.670E+01   0.127E+03 -.499E+02 0.995E+01   -.163E+02 0.542E+01 -.263E+01
   0.115E+03 -.454E+02 0.222E+02   -.135E+03 0.515E+02 -.257E+02   0.162E+02 -.502E+01 0.279E+01
   0.109E+03 -.353E+02 0.392E+01   -.129E+03 0.415E+02 -.738E+01   0.161E+02 -.502E+01 0.279E+01
   0.108E+03 -.398E+02 0.683E+01   -.128E+03 0.464E+02 -.101E+02   0.163E+02 -.535E+01 0.264E+01
   0.108E+03 -.428E+02 0.529E+01   -.128E+03 0.492E+02 -.873E+01   0.162E+02 -.514E+01 0.278E+01
   0.106E+03 -.455E+02 0.915E+01   -.126E+03 0.521E+02 -.125E+02   0.163E+02 -.542E+01 0.272E+01
   0.104E+03 -.396E+02 0.154E+01   -.124E+03 0.464E+02 -.527E+01   0.161E+02 -.552E+01 0.301E+01
   0.107E+03 -.408E+02 0.566E+01   -.128E+03 0.473E+02 -.894E+01   0.163E+02 -.531E+01 0.264E+01
   0.106E+03 -.468E+02 0.503E+01   -.126E+03 0.533E+02 -.860E+01   0.162E+02 -.535E+01 0.288E+01
   -.681E+02 -.578E+02 0.737E+02   0.822E+02 0.640E+02 -.872E+02   -.114E+02 -.504E+01 0.109E+02
   -.729E+02 -.483E+02 0.729E+02   0.868E+02 0.549E+02 -.865E+02   -.112E+02 -.530E+01 0.110E+02
   -.715E+02 -.340E+02 0.711E+02   0.853E+02 0.410E+02 -.847E+02   -.111E+02 -.572E+01 0.110E+02
   -.750E+02 -.484E+02 0.795E+02   0.887E+02 0.551E+02 -.929E+02   -.111E+02 -.547E+01 0.109E+02
   -.761E+02 -.523E+02 0.739E+02   0.896E+02 0.586E+02 -.873E+02   -.110E+02 -.516E+01 0.108E+02
   -.748E+02 -.464E+02 0.742E+02   0.887E+02 0.530E+02 -.879E+02   -.112E+02 -.531E+01 0.111E+02
   -.733E+02 -.444E+02 0.732E+02   0.872E+02 0.509E+02 -.866E+02   -.113E+02 -.526E+01 0.108E+02
   -.733E+02 -.486E+02 0.763E+02   0.871E+02 0.553E+02 -.897E+02   -.112E+02 -.544E+01 0.109E+02
   0.763E+02 0.457E+02 -.733E+02   -.903E+02 -.521E+02 0.870E+02   0.113E+02 0.523E+01 -.111E+02
   0.877E+02 0.477E+02 -.762E+02   -.101E+03 -.543E+02 0.888E+02   0.111E+02 0.534E+01 -.102E+02
   0.734E+02 0.512E+02 -.722E+02   -.873E+02 -.578E+02 0.857E+02   0.112E+02 0.542E+01 -.109E+02
   0.729E+02 0.500E+02 -.747E+02   -.867E+02 -.569E+02 0.882E+02   0.111E+02 0.558E+01 -.110E+02
   0.732E+02 0.466E+02 -.752E+02   -.871E+02 -.532E+02 0.887E+02   0.112E+02 0.534E+01 -.110E+02
   0.616E+02 0.439E+02 -.809E+02   -.761E+02 -.501E+02 0.945E+02   0.117E+02 0.504E+01 -.110E+02
   0.739E+02 0.484E+02 -.741E+02   -.877E+02 -.549E+02 0.876E+02   0.112E+02 0.526E+01 -.109E+02
   0.742E+02 0.474E+02 -.755E+02   -.881E+02 -.540E+02 0.890E+02   0.112E+02 0.536E+01 -.110E+02
   -.280E+02 -.227E+02 -.113E+02   0.275E+02 0.219E+02 0.107E+02   0.546E+00 0.768E+00 0.665E+00
 -----------------------------------------------------------------------------------------------
   0.596E+00 -.197E+01 0.290E+01   0.178E-13 -.853E-13 -.663E-12   -.678E+00 0.163E+01 -.260E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59732      2.65509      4.96851        -0.002637     -0.001213     -0.003896
      1.61372     -1.00621     11.87214        -0.001668      0.001041     -0.001997
      1.80928     10.16006      4.97118        -0.001336      0.001644     -0.003507
     -0.17961      6.50742     11.86805        -0.002908      0.000620     -0.002799
     10.92954      2.64452      4.97915        -0.003114     -0.001309     -0.002121
      8.94773     -1.00423     11.85465        -0.003144     -0.000526     -0.003243
      9.13291     10.14781      4.98651        -0.002671     -0.000334     -0.001688
      7.14018      6.51379     11.84215        -0.002802     -0.000565     -0.001634
     -0.06113      1.22934      1.89232         0.003310     -0.000310      0.003365
     -2.03806     -2.43968      8.79193         0.004031      0.001135      0.000102
     -1.87354      8.72805      1.89210         0.003499      0.000618      0.002927
     -3.84878      5.09188      8.78402         0.002565      0.000320      0.002595
      7.26102      1.22215      1.91241         0.002233     -0.001584      0.003203
      5.29229     -2.42074      8.78034         0.003159      0.000953      0.002225
      5.46761      8.74006      1.89756         0.002895      0.000022      0.002167
      3.46973      5.08471      8.78502         0.002484     -0.000580      0.002655
      1.86443     -5.25126     12.33784         0.000665      0.001039     -0.000855
      2.03405      5.94589      5.46946         0.000392      0.003250      0.000439
      0.05570      2.29527     12.33831         0.001182      0.002195     -0.002155
     11.19379     -1.59450      5.45836         0.004430      0.000998     -0.001666
      9.17671     -5.23513     12.33592         0.001936      0.000081      0.000207
      9.36185      5.93506      5.46107         0.001836      0.000953      0.001419
      7.38124      2.28288     12.34231         0.002136      0.000716     -0.000831
     -0.29917      5.44980      1.41978        -0.002533      0.000232     -0.003030
     -2.27960      1.81244      8.29621        -0.001175      0.000942      0.000884
     -2.11726     12.96150      1.40500        -0.003359     -0.002670     -0.002694
     -4.09250      9.29659      8.30126        -0.004736     -0.000994      0.006114
      7.02034      5.44450      1.42639        -0.003055     -0.000101      0.002299
      5.03900      1.78486      8.30455        -0.000832     -0.001488      0.000387
      5.22822     12.96285      1.41710        -0.002359     -0.003109      0.000976
      3.23116      9.33148      8.28696        -0.002440     -0.002202      0.000536
      3.82994      5.40595      1.16540         0.001050      0.000154      0.001775
      1.83696      1.75959      8.06706        -0.001889      0.000424      0.005768
      2.02624     12.90951      1.17667         0.002190     -0.003352      0.001178
      0.03023      9.29095      8.02911         0.001107     -0.002384      0.005211
     11.15636      5.39164      1.17463         0.001248      0.000018      0.008342
      9.18526      1.74481      8.06188         0.005741     -0.003405      0.004224
      9.34916     12.91582      1.16372        -0.000595     -0.000052      0.003491
      7.36569      9.24853      8.06397         0.002562     -0.000898      0.004916
     -0.27503     -1.52129      5.71594        -0.005436      0.002794     -0.003619
     -2.27875     -5.16744     12.56381        -0.002680      0.002454     -0.005251
     -2.09712      5.98376      5.70692        -0.006210      0.012782      0.007678
     -4.07445      2.34032     12.58290        -0.002635      0.000362     -0.008921
      7.11134     -1.53903      5.71571         0.006636     -0.001130     -0.002691
      5.05079     -5.18507     12.58989         0.008362     -0.001681     -0.004401
      5.22666      5.98749      5.71423         0.002647      0.000543     -0.001797
      3.24885      2.34333     12.58308        -0.001412      0.000282     -0.009865
      3.77655      2.43310      1.04487         0.001005      0.003407      0.003936
      1.75203     -1.21638      8.02804        -0.000231      0.009504      0.010935
      1.97543      9.92981      1.07475         0.002862      0.002986     -0.000296
     -0.02100      6.30243      7.95607        -0.001971      0.005720      0.004341
     11.10418      2.40615      1.07818         0.001142      0.002578      0.002272
      9.17295     -1.23859      7.96881         0.005963      0.003527      0.002540
      9.30046      9.92901      1.07458         0.005114      0.000661      0.004402
      7.31515      6.26966      7.95621         0.003578     -0.001063      0.002812
     -0.23037      1.46042      5.80769        -0.018998      0.000978      0.010290
     -2.22280     -2.18688     12.67665        -0.002753     -0.001519     -0.005091
     -2.06145      8.96444      5.79578        -0.007457     -0.002553     -0.009349
     -4.02632      5.31780     12.68495        -0.001742     -0.006472     -0.010278
      7.08954      1.44683      5.81682         0.003711     -0.003111     -0.002628
      5.10057     -2.20092     12.69083        -0.000171     -0.004134     -0.004428
      5.28999      8.97331      5.80492         0.002001     -0.002105     -0.004988
      3.29634      5.32825     12.67429        -0.002511     -0.000752     -0.001770
      3.62398     -0.17939      2.70040        -0.000345      0.004736      0.002853
      1.63191     -3.84960      9.62975         0.003329     -0.002129      0.000714
      1.83143      7.32089      2.74297        -0.002160      0.000139      0.001561
     -0.15357      3.69551      9.62223        -0.005690      0.000042      0.003204
     10.95706     -0.20390      2.74379        -0.000258     -0.000797      0.003458
      8.97534     -3.85170      9.62352         0.002190     -0.003634      0.004412
      9.15604      7.31673      2.74304         0.001569     -0.001729      0.003645
      7.17273      3.65801      9.62485         0.003034     -0.000062      0.003750
     -0.09192      4.06849      4.13948        -0.001585      0.001513     -0.003797
     -2.07584      0.42436     11.01145        -0.015164      0.010328     -0.003359
     -1.92510     11.55256      4.11737        -0.002384     -0.007296     -0.006247
     -3.87964      7.92794     11.01761        -0.002598     -0.000795     -0.006972
      7.22464      4.06165      4.14683         0.008502      0.002548      0.002248
      5.24846      0.41140     11.02488         0.011841     -0.005937     -0.006023
      5.48966     11.57414      4.12534         0.001034     -0.001562     -0.002510
      3.44548      7.93766     11.00621        -0.000956     -0.001175      0.001568
     -1.79442     -1.97881      5.84337         0.003876      0.000040     -0.002564
     -3.80222     -5.61855     12.70492        -0.000243      0.000112     -0.000910
     -3.62301      5.53930      5.84302         0.000888     -0.001005      0.001627
     -5.60055      1.89702     12.72048        -0.001255     -0.001905     -0.000198
      5.61185     -2.05462      5.87515        -0.006634     -0.002351      0.000701
      3.52859     -5.64161     12.72740        -0.005585     -0.002512     -0.000699
      3.69930      5.54866      5.85566        -0.001890     -0.000450     -0.000293
      1.72237      1.89997     12.71865         0.003290      0.000264     -0.000527
      5.35721      5.84732      1.03390        -0.000406      0.001331      0.000195
      3.37068      2.17295      7.93064        -0.000269      0.003397      0.000018
      3.55543     13.34511      1.04607        -0.000575      0.001168      0.000791
      1.56264      9.71566      7.89530         0.001918      0.000738     -0.000296
     12.68243      5.83793      1.03967         0.000392     -0.000678     -0.002399
     10.70463      2.20920      7.91226        -0.003106      0.000944     -0.000277
     10.87238     13.36576      1.01770         0.000827     -0.000507      0.000538
      8.89138      9.69246      7.92793        -0.001125      0.001403     -0.000488
      3.90148      1.37501      2.26353        -0.001440     -0.001425      0.002203
      1.82702     -2.25839      9.26832        -0.000937      0.005149     -0.001086
      2.09852      8.88537      2.31260         0.001398      0.000634     -0.000385
      0.09598      5.26820      9.20611        -0.000422      0.006065     -0.000341
     11.22316      1.36357      2.31943        -0.000223     -0.000050     -0.001019
      9.28022     -2.29018      9.20247         0.002445     -0.001850      0.000106
      9.41743      8.88315      2.31312         0.000813      0.000130     -0.000772
      7.44351      5.22047      9.18975        -0.000962     -0.000293      0.000319
     -0.34734      2.50103      4.56571         0.000638      0.002860     -0.002794
     -2.34462     -1.14030     11.44013         0.000074     -0.003020      0.000174
     -2.22630      9.99508      4.54789        -0.001023      0.005168      0.001244
     -4.16100      6.36805     11.45331        -0.001907     -0.001175      0.000389
      6.96646      2.49550      4.57994         0.000399     -0.003818      0.000469
      4.97529     -1.15209     11.45620        -0.003261     -0.001476     -0.000357
      5.19385     10.01564      4.56099         0.000418     -0.003788     -0.000146
      3.17894      6.36989     11.43122         0.000169      0.000059      0.000053
      5.04000      2.35783      0.09291         0.000678      0.000903      0.000646
      3.05502     -1.31969      7.12872         0.004390     -0.001653      0.002291
      3.23540      9.85884      0.11197         0.002032      0.000543      0.002354
      1.24082      6.21740      6.99708         0.004727      0.003410     -0.000066
     12.36237      2.32023      0.11396        -0.000327      0.000763      0.001773
     10.42436     -1.32868      6.99824         0.002295      0.000011      0.003991
     10.56050      9.84369      0.11413         0.000804     -0.000496      0.002459
      8.57109      6.19871      6.98955         0.000826     -0.001409      0.003838
     -1.49229      1.54530      6.76635         0.010661      0.002800     -0.009614
     -3.47691     -2.11104     13.64664        -0.001398     -0.000785     -0.003633
     -3.31244      9.02993      6.76897         0.001090     -0.002271     -0.003688
     -5.28861      5.37969     13.64275        -0.005020      0.000094      0.001088
      5.82571      1.51747      6.77384        -0.000174     -0.003276     -0.001525
      3.84634     -2.12399     13.65906        -0.002518     -0.001168      0.000175
      4.02434      9.06696      6.75773        -0.000527     -0.001002     -0.000292
      2.03573      5.41207     13.63477        -0.001104     -0.003612     -0.000295
      4.85744     -1.07412      2.12154        -0.001117      0.000846      0.002008
      2.87527     -4.67220      8.96456        -0.001676      0.004151      0.003764
      3.05766      6.45055      2.11387         0.000030     -0.000686      0.001054
      1.08303      2.84535      8.98557         0.001011      0.001620      0.000036
     12.18243     -1.07473      2.11459         0.000079     -0.001828      0.003452
     10.19526     -4.74389      9.01349        -0.000332     -0.002970      0.003331
     10.38288      6.44265      2.11788         0.000306     -0.000684      0.002272
      8.40347      2.78004      9.01350        -0.002188     -0.001879      0.003852
     -1.32501      4.93305      4.76382         0.004220     -0.005581     -0.007745
     -3.30626      1.29244     11.63507         0.005583     -0.001963     -0.002694
     -3.09616     12.47011      4.77544         0.002934      0.003192     -0.004996
     -5.10232      8.82133     11.62231         0.001475      0.000541     -0.001569
      5.99549      4.93366      4.77043        -0.000134     -0.000072     -0.000131
      4.02332      1.29300     11.64099        -0.002623      0.003637      0.001224
      4.30024     12.48708      4.75144        -0.001643     -0.001647     -0.002433
      2.22314      8.80896     11.64022        -0.001312      0.002069      0.000691
      3.69137     -0.15989      4.30182        -0.000242      0.000989      0.000559
      1.74150     -3.92426     11.22171         0.000406     -0.000378      0.002371
      1.92153      7.27425      4.34116        -0.000069      0.001253     -0.001056
     -0.06322      3.63253     11.22014         0.000034      0.003448     -0.000342
     11.04737     -0.25918      4.34175        -0.001411      0.001212      0.000387
      9.04401     -3.89698     11.22301        -0.002442      0.000545     -0.002756
      9.24591      7.27006      4.34136        -0.000737     -0.000342      0.000047
      7.25328      3.61728     11.22354        -0.002454     -0.000781     -0.001217
     -0.17671      4.11634      2.54062         0.000211      0.000040      0.001352
     -2.15978      0.47613      9.41361         0.002255      0.001291      0.002539
     -2.02683     11.62323      2.52278         0.002027     -0.000684      0.001179
     -3.95996      7.96182      9.41852        -0.001417     -0.000973      0.005912
      7.13279      4.10971      2.54813         0.000219     -0.001932     -0.000624
      5.16688      0.45374      9.42645        -0.000907     -0.000480     -0.000346
      5.38842     11.62200      2.52728         0.000935     -0.003425     -0.001319
      3.35166      7.99657      9.40877         0.000741     -0.001384     -0.002002
      3.66943      3.89704      1.74633        -0.000486     -0.002055     -0.003341
      1.63410      0.26804      8.68596        -0.000373     -0.000475     -0.003977
      1.86335     11.40162      1.76212         0.000909     -0.001093     -0.002668
     -0.13938      7.78444      8.62107        -0.000730      0.003047     -0.000336
     11.00114      3.88166      1.75877        -0.000254     -0.001364     -0.001765
      9.06704      0.23439      8.65312        -0.000192     -0.004300     -0.004222
      9.19872     11.40652      1.74962         0.000256     -0.002633      0.000105
      7.20867      7.73892      8.64836         0.000552      0.000787     -0.000985
     -0.12246     -0.01400      5.12690         0.001913      0.001120     -0.000291
     -2.12450     -3.65629     11.98109         0.001225      0.002494      0.001715
     -1.93812      7.49051      5.11709        -0.000603     -0.001867      0.002342
     -3.90989      3.84783     11.99555        -0.001255      0.003454      0.003559
      7.20385     -0.02455      5.13027         0.003642     -0.000878      0.002470
      5.20197     -3.67468     12.00689        -0.000317      0.003314      0.000939
      5.38760      7.49574      5.12801        -0.000617     -0.001762      0.000882
      3.40398      3.85217     11.99617         0.001123     -0.001501      0.000701
      1.31268      4.53901      4.73212        -0.002546     -0.000007      0.000139
     -0.66959      0.88917     11.60395         0.004243      0.001445      0.002471
     -0.48569     11.95523      4.68265         0.000235      0.000656      0.001248
     -2.46855      8.37709     11.61255         0.000328     -0.000322      0.001465
      8.63526      4.52876      4.72814        -0.006798     -0.004848     -0.002620
      6.65930      0.87200     11.61176        -0.005021     -0.004617     -0.001740
      6.90533     12.01869      4.71403        -0.002209     -0.001378     -0.000911
      4.85685      8.39569     11.59315         0.000148     -0.001376     -0.000208
      2.21948     -0.66397      2.12130         0.000861      0.002701      0.001214
      0.23308     -4.33518      9.03703         0.001958      0.000734      0.001610
      0.42117      6.85700      2.15782        -0.000117      0.001162     -0.000874
     -1.55767      3.22022      9.03217         0.003232      0.005028      0.001389
      9.54697     -0.66415      2.15508         0.000244     -0.001979     -0.000829
      7.56527     -4.29828      9.02144         0.001376     -0.000432      0.000802
      7.74529      6.85149      2.16084        -0.000212     -0.000269     -0.000034
      5.76574      3.19426      9.03322        -0.001303     -0.001318     -0.003175
      1.16701      1.76513      6.58173         0.003010      0.005795      0.001040
     -0.82032     -1.87794     13.44220        -0.000467      0.003379      0.000764
     -0.66091      9.30356      6.55160         0.000333      0.003045      0.000572
     -2.62781      5.63189     13.45566        -0.001757      0.003376      0.000554
      8.48811      1.75460      6.58896        -0.002494      0.000160     -0.001570
      6.50446     -1.89226     13.45330        -0.003738      0.001934     -0.001047
      6.68563      9.27200      6.58410        -0.002603      0.000957     -0.002154
      4.69361      5.63750     13.44458        -0.000998      0.000705      0.001666
      2.37429      2.12426      0.28344         0.001076     -0.000708      0.002323
      0.38855     -1.53143      7.20309         0.001593     -0.001177     -0.000152
      0.57681      9.61930      0.30464         0.002374     -0.002152      0.001807
     -1.41558      5.97155      7.18641         0.001912     -0.000432     -0.002901
      9.70357      2.09788      0.31096        -0.000484     -0.000707      0.000918
      7.78094     -1.53844      7.19600         0.001537     -0.006022     -0.003520
      7.89978      9.62464      0.30498         0.000908     -0.001069     -0.000493
      5.91243      5.96355      7.19222        -0.001883     -0.001523     -0.000755
      3.85231     -1.57959      5.47813         0.001424      0.001289      0.000668
 -----------------------------------------------------------------------------------
    total drift:                               -0.050560     -0.090389     -0.065010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.01656515 eV

  energy  without entropy=    -2091.01656515  energy(sigma->0) =    -2091.01656515

 d Force = 0.4042227E-04[-0.189E-04, 0.998E-04]  d Energy = 0.3853955E-04 0.188E-05
 d Force = 0.7456734E+00[ 0.746E+00, 0.746E+00]  d Ewald  = 0.7456730E+00 0.330E-06


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


    POTLOK:  cpu time      7.4691: real time      7.7384


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.278E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4701
 eigenvalue spectrum of G is  0.1717  0.1717  4.0670


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


    WAVPRE:  cpu time      0.0461: real time      0.0517
    FEWALD:  cpu time      0.0134: real time      0.0135
    ORTHCH:  cpu time      0.6794: real time      0.6904
    POTLOK:  cpu time      2.9172: real time      2.9365
    EDDIAG:  cpu time    131.1828: real time    131.9532
    CHARGE:  cpu time      3.6604: real time      3.6801
 writing wavefunctions
     LOOP+:  cpu time   2395.8905: real time   2458.7743


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




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


    POTLOK:  cpu time      0.2280: real time      0.2307
    SETDIJ:  cpu time      2.9810: real time      3.0005
    TRIAL :  cpu time    109.4514: real time    110.1213
    CORREC:  cpu time     88.1245: real time     88.6902
    CHARGE:  cpu time      0.2516: real time      0.2548
    --------------------------------------------
      LOOP:  cpu time    201.0517: real time    202.3132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2522598E-03  (-0.2383706E-03)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853870 magnetization       3.5547226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.51677515
  -Hartree energ DENC   =    -27098.69324020
  -exchange      EXHF   =      4805.97861798
  -V(xc)+E(xc)   XCENC  =      1971.01445527
  PAW double counting   =    318996.45688789  -318119.11830983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.91566734
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01631228 eV

  energy without entropy =    -2091.01631228  energy(sigma->0) =    -2091.01631228
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2294: real time      0.2308
    SETDIJ:  cpu time      2.6975: real time      2.7107
    TRIAL :  cpu time     93.6821: real time     94.7444
    CORREC:  cpu time     93.5635: real time     94.1343
    CHARGE:  cpu time      0.2542: real time      0.2556
    --------------------------------------------
      LOOP:  cpu time    190.4382: real time    192.0898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2384028E-03  (-0.4405671E-04)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9854269 magnetization       3.5547495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.51677515
  -Hartree energ DENC   =    -27098.63722658
  -exchange      EXHF   =      4805.97898310
  -V(xc)+E(xc)   XCENC  =      1971.01454210
  PAW double counting   =    318995.80584133  -318118.46660349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.97303108
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01655068 eV

  energy without entropy =    -2091.01655068  energy(sigma->0) =    -2091.01655068
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2276: real time      0.2289
    SETDIJ:  cpu time      2.7043: real time      2.7180
    TRIAL :  cpu time     99.1244: real time     99.7188
    CORREC:  cpu time     98.2874: real time     99.4792
    CHARGE:  cpu time      3.3316: real time      3.3510
    --------------------------------------------
      LOOP:  cpu time    203.6856: real time    205.5090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4405620E-04  (-0.8373158E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9854279 magnetization       3.5547484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.51677515
  -Hartree energ DENC   =    -27098.65905599
  -exchange      EXHF   =      4805.97874723
  -V(xc)+E(xc)   XCENC  =      1971.01450792
  PAW double counting   =    318995.38820146  -318118.04977028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.95016902
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01659474 eV

  energy without entropy =    -2091.01659474  energy(sigma->0) =    -2091.01659474
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2515: real time      0.2529
    SETDIJ:  cpu time      2.6944: real time      2.7095
    TRIAL :  cpu time     92.1703: real time     93.8709
    CORREC:  cpu time    106.7562: real time    108.9677
    CHARGE:  cpu time      0.2530: real time      0.2543
    --------------------------------------------
      LOOP:  cpu time    202.1775: real time    206.1165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8378313E-05  (-0.1926507E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9854266 magnetization       3.5547485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.51677515
  -Hartree energ DENC   =    -27098.67015780
  -exchange      EXHF   =      4805.97914752
  -V(xc)+E(xc)   XCENC  =      1971.01468553
  PAW double counting   =    318995.14947537  -318117.81079931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.93989839
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01660311 eV

  energy without entropy =    -2091.01660311  energy(sigma->0) =    -2091.01660311
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2283: real time      0.2297
    SETDIJ:  cpu time      3.3285: real time      3.3990
    TRIAL :  cpu time     97.1093: real time     97.7485
    CORREC:  cpu time    136.9277: real time    143.9013
    CHARGE:  cpu time      0.2532: real time      0.2547
    --------------------------------------------
      LOOP:  cpu time    237.8481: real time    245.5470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1925690E-05  (-0.5540772E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9854352 magnetization       3.5547509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.51677515
  -Hartree energ DENC   =    -27098.66616073
  -exchange      EXHF   =      4805.97910384
  -V(xc)+E(xc)   XCENC  =      1971.01463008
  PAW double counting   =    318995.72428966  -318118.38551433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.94389751
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01660504 eV

  energy without entropy =    -2091.01660504  energy(sigma->0) =    -2091.01660504
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2279: real time      0.2292
    SETDIJ:  cpu time      2.6918: real time      2.7067
    TRIAL :  cpu time     94.4504: real time     97.2963
    CORREC:  cpu time     99.5937: real time    102.1701
    EDDIAG:  cpu time    128.6957: real time    130.7826
    CHARGE:  cpu time      3.2994: real time      3.4366
    --------------------------------------------
      LOOP:  cpu time    328.9599: real time    336.6286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5486518E-06  (-0.1966138E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9854413 magnetization       3.5547526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.51677515
  -Hartree energ DENC   =    -27098.66294345
  -exchange      EXHF   =      4805.97915746
  -V(xc)+E(xc)   XCENC  =      1971.01458957
  PAW double counting   =    318996.37194282  -318119.03318870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.94701470
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01660559 eV

  energy without entropy =    -2091.01660559  energy(sigma->0) =    -2091.01660559
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8676


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2241       2  -5.2018       3  -5.1620       4  -5.2146       5  -5.2402
       6  -5.2364       7  -5.1970       8  -5.2354       9  -5.2443      10  -5.2272
      11  -5.2329      12  -5.2182      13  -5.2522      14  -5.1684      15  -5.2295
      16  -5.2401      17 -70.7569      18 -70.8218      19 -70.8192      20 -70.7969
      21 -70.8148      22 -70.8122      23 -70.8056      24 -70.8275      25 -70.8118
      26 -70.8138      27 -70.7972      28 -70.8197      29 -70.8019      30 -70.8326
      31 -70.8398      32 -82.0615      33 -82.0624      34 -82.0781      35 -82.0796
      36 -82.0693      37 -82.0639      38 -82.0498      39 -82.0499      40 -82.0519
      41 -82.0639      42 -82.0537      43 -82.0508      44 -81.9759      45 -82.0597
      46 -82.0660      47 -82.0589      48 -82.0059      49 -82.0017      50 -82.0505
      51 -82.0571      52 -82.0596      53 -82.0206      54 -82.0457      55 -82.0465
      56 -82.0443      57 -82.0628      58 -82.0570      59 -82.0479      60 -82.0567
      61 -82.0451      62 -82.0546      63 -82.0513      64 -81.6986      65 -81.6869
      66 -81.7149      67 -81.7180      68 -81.7111      69 -81.7180      70 -81.7187
      71 -81.7081      72 -81.7132      73 -81.6971      74 -81.7126      75 -81.7190
      76 -81.7226      77 -81.7059      78 -81.7019      79 -81.7127      80 -63.4513
      81 -63.4882      82 -63.4811      83 -63.4799      84 -63.4778      85 -63.4915
      86 -63.4877      87 -63.4796      88 -63.4936      89 -63.4746      90 -63.4944
      91 -63.4771      92 -63.4906      93 -63.4813      94 -63.4771      95 -63.4717
      96 -64.2901      97 -64.2959      98 -64.3075      99 -64.3075     100 -64.3089
     101 -64.3106     102 -64.3073     103 -64.3092     104 -64.3054     105 -64.3041
     106 -64.3321     107 -64.3112     108 -64.3107     109 -64.3013     110 -64.3178
     111 -64.3101     112 -63.3798     113 -63.4377     114 -63.3943     115 -63.3951
     116 -63.4037     117 -63.3935     118 -63.3827     119 -63.3943     120 -63.3903
     121 -63.4050     122 -63.3940     123 -63.3859     124 -63.3906     125 -63.3853
     126 -63.3894     127 -63.3961     128 -64.2291     129 -64.2039     130 -64.2057
     131 -64.2037     132 -64.1909     133 -64.1926     134 -64.2049     135 -64.1971
     136 -64.1997     137 -64.1864     138 -64.2300     139 -64.2100     140 -64.2046
     141 -64.1950     142 -64.1788     143 -64.1943     144 -63.2898     145 -63.1376
     146 -63.1718     147 -63.1794     148 -63.1719     149 -63.1642     150 -63.1719
     151 -63.1656     152 -63.1778     153 -63.1578     154 -63.2029     155 -63.1711
     156 -63.1759     157 -63.1558     158 -63.1800     159 -63.1691     160 -64.1951
     161 -64.2137     162 -64.1982     163 -64.1917     164 -64.2040     165 -64.2017
     166 -64.1835     167 -64.1938     168 -64.1948     169 -64.2037     170 -64.1930
     171 -64.1927     172 -64.1944     173 -64.1925     174 -64.1977     175 -64.1966
     176 -63.1646     177 -63.1527     178 -63.2885     179 -63.1747     180 -63.1662
     181 -63.1586     182 -63.1605     183 -63.1618     184 -63.2005     185 -63.1597
     186 -63.1672     187 -63.1666     188 -63.1614     189 -63.1697     190 -63.1636
     191 -63.1571     192 -64.2764     193 -64.2929     194 -64.2757     195 -64.2916
     196 -64.2875     197 -64.2727     198 -64.2767     199 -64.2759     200 -64.2802
     201 -64.2988     202 -64.2772     203 -64.2713     204 -64.2812     205 -64.2516
     206 -64.2726     207 -64.2788     208 -41.9926



 E-fermi :  -1.5589     XC(G=0):  -6.3793     alpha+bet : -9.1601

 Fermi energy:         5.9044772078

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7475      1.00000
      2     -23.7213      1.00000
      3     -23.7150      1.00000
      4     -23.7107      1.00000
      5     -23.5928      1.00000
      6     -23.5886      1.00000
      7     -23.5757      1.00000
      8     -23.5726      1.00000
      9     -23.3416      1.00000
     10     -23.3149      1.00000
     11     -23.3052      1.00000
     12     -23.2917      1.00000
     13     -23.2871      1.00000
     14     -23.2707      1.00000
     15     -23.2568      1.00000
     16     -23.2397      1.00000
     17     -23.0549      1.00000
     18     -23.0331      1.00000
     19     -23.0187      1.00000
     20     -23.0025      1.00000
     21     -22.9940      1.00000
     22     -22.9902      1.00000
     23     -22.9772      1.00000
     24     -22.9766      1.00000
     25     -22.9715      1.00000
     26     -22.9675      1.00000
     27     -22.9518      1.00000
     28     -22.9472      1.00000
     29     -22.6123      1.00000
     30     -22.5819      1.00000
     31     -22.5660      1.00000
     32     -22.5489      1.00000
     33     -22.4431      1.00000
     34     -22.3788      1.00000
     35     -22.3623      1.00000
     36     -22.3526      1.00000
     37     -22.3515      1.00000
     38     -22.3349      1.00000
     39     -22.3211      1.00000
     40     -22.3133      1.00000
     41     -22.3077      1.00000
     42     -22.2995      1.00000
     43     -22.2887      1.00000
     44     -22.2756      1.00000
     45     -21.8614      1.00000
     46     -21.8556      1.00000
     47     -21.8510      1.00000
     48     -21.8494      1.00000
     49     -21.8462      1.00000
     50     -21.8424      1.00000
     51     -21.8419      1.00000
     52     -21.8410      1.00000
     53     -21.8389      1.00000
     54     -21.8385      1.00000
     55     -21.8374      1.00000
     56     -21.8371      1.00000
     57     -21.8339      1.00000
     58     -21.8301      1.00000
     59     -21.8299      1.00000
     60     -21.8276      1.00000
     61     -21.8253      1.00000
     62     -21.8233      1.00000
     63     -21.8176      1.00000
     64     -21.8127      1.00000
     65     -21.7386      1.00000
     66     -21.5520      1.00000
     67     -21.5231      1.00000
     68     -21.5027      1.00000
     69     -21.4970      1.00000
     70     -21.4838      1.00000
     71     -21.4272      1.00000
     72     -21.4177      1.00000
     73     -21.4098      1.00000
     74     -21.3897      1.00000
     75     -21.3853      1.00000
     76     -21.3757      1.00000
     77     -21.3698      1.00000
     78     -21.3666      1.00000
     79     -21.3596      1.00000
     80     -21.2945      1.00000
     81     -21.2744      1.00000
     82     -21.2204      1.00000
     83     -21.1731      1.00000
     84     -21.1492      1.00000
     85     -21.1348      1.00000
     86     -21.1311      1.00000
     87     -21.1275      1.00000
     88     -21.1009      1.00000
     89     -21.0979      1.00000
     90     -21.0771      1.00000
     91     -21.0679      1.00000
     92     -21.0588      1.00000
     93     -21.0428      1.00000
     94     -21.0272      1.00000
     95     -21.0215      1.00000
     96     -21.0138      1.00000
     97     -21.0040      1.00000
     98     -21.0029      1.00000
     99     -20.9986      1.00000
    100     -20.9885      1.00000
    101     -20.9824      1.00000
    102     -20.9777      1.00000
    103     -20.9720      1.00000
    104     -20.9670      1.00000
    105     -20.9630      1.00000
    106     -20.9605      1.00000
    107     -20.9601      1.00000
    108     -20.9551      1.00000
    109     -20.9364      1.00000
    110     -20.9257      1.00000
    111     -20.9177      1.00000
    112     -20.9161      1.00000
    113     -20.8238      1.00000
    114     -20.7817      1.00000
    115     -20.7762      1.00000
    116     -20.7691      1.00000
    117     -20.7653      1.00000
    118     -20.7606      1.00000
    119     -20.7577      1.00000
    120     -20.7521      1.00000
    121     -20.7000      1.00000
    122     -20.5992      1.00000
    123     -20.5980      1.00000
    124     -20.5963      1.00000
    125     -20.5943      1.00000
    126     -20.5904      1.00000
    127     -20.5899      1.00000
    128     -20.5862      1.00000
    129     -13.5346      1.00000
    130     -13.5257      1.00000
    131     -13.5238      1.00000
    132     -13.5193      1.00000
    133     -13.5185      1.00000
    134     -13.5158      1.00000
    135     -13.5149      1.00000
    136     -13.5116      1.00000
    137     -13.5091      1.00000
    138     -13.5071      1.00000
    139     -13.5043      1.00000
    140     -13.5030      1.00000
    141     -13.5012      1.00000
    142     -13.4961      1.00000
    143     -13.4953      1.00000
    144     -13.4946      1.00000
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    741      11.9421      0.00000
    742      11.9462      0.00000
    743      11.9644      0.00000
    744      11.9888      0.00000
    745      12.0216      0.00000
    746      12.0291      0.00000
    747      12.0470      0.00000
    748      12.0577      0.00000
    749      12.0776      0.00000
    750      12.0936      0.00000
    751      12.1261      0.00000
    752      12.1367      0.00000
    753      12.1490      0.00000
    754      12.1660      0.00000
    755      12.1863      0.00000
    756      12.2102      0.00000
    757      12.2214      0.00000
    758      12.2595      0.00000
    759      12.2862      0.00000
    760      12.3035      0.00000
    761      12.3155      0.00000
    762      12.3420      0.00000
    763      12.3789      0.00000
    764      12.4139      0.00000
    765      12.4369      0.00000
    766      12.4972      0.00000
    767      12.5611      0.00000
    768      12.5869      0.00000
 Fermi energy:        -1.5588879689

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7393      1.00000
      2     -23.7129      1.00000
      3     -23.7054      1.00000
      4     -23.7036      1.00000
      5     -23.5866      1.00000
      6     -23.5789      1.00000
      7     -23.5676      1.00000
      8     -23.5649      1.00000
      9     -23.3319      1.00000
     10     -23.3061      1.00000
     11     -23.2941      1.00000
     12     -23.2839      1.00000
     13     -23.2773      1.00000
     14     -23.2610      1.00000
     15     -23.2482      1.00000
     16     -23.2313      1.00000
     17     -23.0432      1.00000
     18     -23.0243      1.00000
     19     -23.0060      1.00000
     20     -22.9955      1.00000
     21     -22.9872      1.00000
     22     -22.9813      1.00000
     23     -22.9701      1.00000
     24     -22.9680      1.00000
     25     -22.9636      1.00000
     26     -22.9568      1.00000
     27     -22.9433      1.00000
     28     -22.9385      1.00000
     29     -22.6005      1.00000
     30     -22.5719      1.00000
     31     -22.5526      1.00000
     32     -22.5411      1.00000
     33     -22.4325      1.00000
     34     -22.3695      1.00000
     35     -22.3499      1.00000
     36     -22.3451      1.00000
     37     -22.3408      1.00000
     38     -22.3250      1.00000
     39     -22.3110      1.00000
     40     -22.3033      1.00000
     41     -22.2993      1.00000
     42     -22.2898      1.00000
     43     -22.2792      1.00000
     44     -22.2668      1.00000
     45     -21.8520      1.00000
     46     -21.8477      1.00000
     47     -21.8422      1.00000
     48     -21.8410      1.00000
     49     -21.8392      1.00000
     50     -21.8353      1.00000
     51     -21.8352      1.00000
     52     -21.8344      1.00000
     53     -21.8325      1.00000
     54     -21.8313      1.00000
     55     -21.8309      1.00000
     56     -21.8305      1.00000
     57     -21.8275      1.00000
     58     -21.8233      1.00000
     59     -21.8231      1.00000
     60     -21.8212      1.00000
     61     -21.8183      1.00000
     62     -21.8163      1.00000
     63     -21.8106      1.00000
     64     -21.8063      1.00000
     65     -21.7252      1.00000
     66     -21.5406      1.00000
     67     -21.5145      1.00000
     68     -21.4932      1.00000
     69     -21.4875      1.00000
     70     -21.4699      1.00000
     71     -21.4192      1.00000
     72     -21.4103      1.00000
     73     -21.4011      1.00000
     74     -21.3827      1.00000
     75     -21.3772      1.00000
     76     -21.3692      1.00000
     77     -21.3638      1.00000
     78     -21.3599      1.00000
     79     -21.3534      1.00000
     80     -21.2553      1.00000
     81     -21.2118      1.00000
     82     -21.1496      1.00000
     83     -21.1290      1.00000
     84     -21.1246      1.00000
     85     -21.1013      1.00000
     86     -21.0861      1.00000
     87     -21.0776      1.00000
     88     -21.0729      1.00000
     89     -21.0689      1.00000
     90     -21.0556      1.00000
     91     -21.0254      1.00000
     92     -21.0227      1.00000
     93     -21.0195      1.00000
     94     -21.0043      1.00000
     95     -21.0018      1.00000
     96     -20.9945      1.00000
     97     -20.9894      1.00000
     98     -20.9781      1.00000
     99     -20.9769      1.00000
    100     -20.9672      1.00000
    101     -20.9606      1.00000
    102     -20.9584      1.00000
    103     -20.9546      1.00000
    104     -20.9536      1.00000
    105     -20.9492      1.00000
    106     -20.9434      1.00000
    107     -20.9284      1.00000
    108     -20.9151      1.00000
    109     -20.9110      1.00000
    110     -20.8966      1.00000
    111     -20.8769      1.00000
    112     -20.7762      1.00000
    113     -20.7682      1.00000
    114     -20.7635      1.00000
    115     -20.7596      1.00000
    116     -20.7546      1.00000
    117     -20.7518      1.00000
    118     -20.7465      1.00000
    119     -20.7256      1.00000
    120     -20.5935      1.00000
    121     -20.5921      1.00000
    122     -20.5905      1.00000
    123     -20.5885      1.00000
    124     -20.5846      1.00000
    125     -20.5842      1.00000
    126     -20.5803      1.00000
    127     -20.5561      1.00000
    128     -20.4412      1.00000
    129     -13.5312      1.00000
    130     -13.5224      1.00000
    131     -13.5205      1.00000
    132     -13.5161      1.00000
    133     -13.5153      1.00000
    134     -13.5127      1.00000
    135     -13.5118      1.00000
    136     -13.5084      1.00000
    137     -13.5060      1.00000
    138     -13.5041      1.00000
    139     -13.5004      1.00000
    140     -13.4998      1.00000
    141     -13.4983      1.00000
    142     -13.4932      1.00000
    143     -13.4924      1.00000
    144     -13.4918      1.00000
    145     -13.4898      1.00000
    146     -13.4859      1.00000
    147     -13.4833      1.00000
    148     -13.4820      1.00000
    149     -13.4808      1.00000
    150     -13.4802      1.00000
    151     -13.4759      1.00000
    152     -13.4753      1.00000
    153     -13.4708      1.00000
    154     -13.4691      1.00000
    155     -13.4554      1.00000
    156     -13.4548      1.00000
    157     -13.4521      1.00000
    158     -13.4500      1.00000
    159     -13.4488      1.00000
    160     -13.4457      1.00000
    161     -13.4448      1.00000
    162     -13.4437      1.00000
    163     -13.4404      1.00000
    164     -13.4368      1.00000
    165     -13.4351      1.00000
    166     -13.4342      1.00000
    167     -13.4317      1.00000
    168     -13.4277      1.00000
    169     -13.4238      1.00000
    170     -13.4234      1.00000
    171     -13.4202      1.00000
    172     -13.4161      1.00000
    173     -13.4092      1.00000
    174     -13.4001      1.00000
    175     -13.3785      1.00000
    176     -13.3686      1.00000
    177     -11.5513      1.00000
    178     -11.4388      1.00000
    179     -11.3718      1.00000
    180     -11.3349      1.00000
    181     -10.9531      1.00000
    182     -10.9408      1.00000
    183     -10.8237      1.00000
    184     -10.8215      1.00000
    185     -10.7842      1.00000
    186     -10.7161      1.00000
    187     -10.7110      1.00000
    188     -10.6766      1.00000
    189     -10.6650      1.00000
    190     -10.5984      1.00000
    191     -10.5546      1.00000
    192     -10.4971      1.00000
    193     -10.1562      1.00000
    194     -10.1301      1.00000
    195     -10.0859      1.00000
    196     -10.0625      1.00000
    197     -10.0369      1.00000
    198      -9.9936      1.00000
    199      -9.9448      1.00000
    200      -9.9072      1.00000
    201      -9.8406      1.00000
    202      -9.8182      1.00000
    203      -9.7784      1.00000
    204      -9.7723      1.00000
    205      -9.2270      1.00000
    206      -9.0573      1.00000
    207      -8.9221      1.00000
    208      -8.9136      1.00000
    209      -8.9112      1.00000
    210      -8.8644      1.00000
    211      -8.8576      1.00000
    212      -8.8553      1.00000
    213      -8.8378      1.00000
    214      -8.7899      1.00000
    215      -8.7546      1.00000
    216      -8.6469      1.00000
    217      -8.6052      1.00000
    218      -8.4460      1.00000
    219      -8.4091      1.00000
    220      -8.3772      1.00000
    221      -8.2129      1.00000
    222      -8.1768      1.00000
    223      -8.0737      1.00000
    224      -8.0122      1.00000
    225      -7.9927      1.00000
    226      -7.9877      1.00000
    227      -7.9764      1.00000
    228      -7.9632      1.00000
    229      -7.9553      1.00000
    230      -7.9524      1.00000
    231      -7.9379      1.00000
    232      -7.9064      1.00000
    233      -7.8676      1.00000
    234      -7.8489      1.00000
    235      -7.8421      1.00000
    236      -7.8248      1.00000
    237      -7.8052      1.00000
    238      -7.7834      1.00000
    239      -7.7491      1.00000
    240      -7.7150      1.00000
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    242      -7.7060      1.00000
    243      -7.6343      1.00000
    244      -7.5811      1.00000
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    250      -7.4409      1.00000
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    253      -7.3759      1.00000
    254      -7.3716      1.00000
    255      -7.3279      1.00000
    256      -6.9789      1.00000
    257      -6.8334      1.00000
    258      -6.8281      1.00000
    259      -6.8154      1.00000
    260      -6.8041      1.00000
    261      -6.7969      1.00000
    262      -6.7757      1.00000
    263      -6.7696      1.00000
    264      -6.7651      1.00000
    265      -6.7525      1.00000
    266      -6.7463      1.00000
    267      -6.7095      1.00000
    268      -6.6697      1.00000
    269      -6.6467      1.00000
    270      -6.6162      1.00000
    271      -6.6054      1.00000
    272      -6.6014      1.00000
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    289      -6.2663      1.00000
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    300      -6.0872      1.00000
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    315      -5.4560      1.00000
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    552      -1.9527      1.00000
    553      -1.9481      1.00000
    554      -1.9385      1.00000
    555      -1.9330      1.00000
    556      -1.9023      1.00000
    557      -1.8902      1.00000
    558      -1.8635      1.00000
    559      -1.8436      1.00000
    560      -1.8099      1.00000
    561       4.6464      0.00000
    562       4.7189      0.00000
    563       5.0804      0.00000
    564       5.1870      0.00000
    565       5.2054      0.00000
    566       5.7946      0.00000
    567       7.0669      0.00000
    568       7.0765      0.00000
    569       7.1272      0.00000
    570       7.1398      0.00000
    571       7.1522      0.00000
    572       7.2186      0.00000
    573       7.2827      0.00000
    574       7.3625      0.00000
    575       7.3892      0.00000
    576       7.4862      0.00000
    577       7.5073      0.00000
    578       7.5144      0.00000
    579       7.8696      0.00000
    580       8.2637      0.00000
    581       8.3241      0.00000
    582       8.3339      0.00000
    583       8.3533      0.00000
    584       8.3680      0.00000
    585       8.4025      0.00000
    586       8.4188      0.00000
    587       8.5024      0.00000
    588       8.5256      0.00000
    589       8.5293      0.00000
    590       8.5964      0.00000
    591       8.6335      0.00000
    592       8.7469      0.00000
    593       8.8247      0.00000
    594       8.8309      0.00000
    595       8.8384      0.00000
    596       8.9418      0.00000
    597       8.9798      0.00000
    598       9.0511      0.00000
    599       9.0622      0.00000
    600       9.1243      0.00000
    601       9.1513      0.00000
    602       9.1690      0.00000
    603       9.1890      0.00000
    604       9.2102      0.00000
    605       9.2278      0.00000
    606       9.2377      0.00000
    607       9.2473      0.00000
    608       9.2561      0.00000
    609       9.3096      0.00000
    610       9.3262      0.00000
    611       9.3408      0.00000
    612       9.3599      0.00000
    613       9.3692      0.00000
    614       9.3791      0.00000
    615       9.3887      0.00000
    616       9.4046      0.00000
    617       9.4333      0.00000
    618       9.4652      0.00000
    619       9.4693      0.00000
    620       9.5048      0.00000
    621       9.5450      0.00000
    622       9.5779      0.00000
    623       9.5973      0.00000
    624       9.6129      0.00000
    625       9.6421      0.00000
    626       9.6528      0.00000
    627       9.6807      0.00000
    628       9.6858      0.00000
    629       9.7054      0.00000
    630       9.7345      0.00000
    631       9.7415      0.00000
    632       9.7586      0.00000
    633       9.7602      0.00000
    634       9.7699      0.00000
    635       9.7731      0.00000
    636       9.7834      0.00000
    637       9.7992      0.00000
    638       9.8209      0.00000
    639       9.8369      0.00000
    640       9.8572      0.00000
    641       9.8966      0.00000
    642       9.9120      0.00000
    643       9.9170      0.00000
    644       9.9374      0.00000
    645       9.9616      0.00000
    646      10.0378      0.00000
    647      10.0681      0.00000
    648      10.0833      0.00000
    649      10.0935      0.00000
    650      10.1189      0.00000
    651      10.1615      0.00000
    652      10.1762      0.00000
    653      10.1858      0.00000
    654      10.2020      0.00000
    655      10.2250      0.00000
    656      10.2442      0.00000
    657      10.2853      0.00000
    658      10.2984      0.00000
    659      10.3148      0.00000
    660      10.3275      0.00000
    661      10.3331      0.00000
    662      10.3372      0.00000
    663      10.3393      0.00000
    664      10.3607      0.00000
    665      10.3852      0.00000
    666      10.4173      0.00000
    667      10.4799      0.00000
    668      10.4971      0.00000
    669      10.5217      0.00000
    670      10.5229      0.00000
    671      10.5383      0.00000
    672      10.5425      0.00000
    673      10.5488      0.00000
    674      10.5751      0.00000
    675      10.5881      0.00000
    676      10.5951      0.00000
    677      10.6246      0.00000
    678      10.6505      0.00000
    679      10.6607      0.00000
    680      10.6829      0.00000
    681      10.6890      0.00000
    682      10.6990      0.00000
    683      10.7228      0.00000
    684      10.7445      0.00000
    685      10.7943      0.00000
    686      10.8446      0.00000
    687      10.8688      0.00000
    688      10.8796      0.00000
    689      10.8916      0.00000
    690      10.9156      0.00000
    691      10.9297      0.00000
    692      10.9342      0.00000
    693      10.9437      0.00000
    694      10.9827      0.00000
    695      10.9882      0.00000
    696      11.0071      0.00000
    697      11.0186      0.00000
    698      11.0379      0.00000
    699      11.1230      0.00000
    700      11.1567      0.00000
    701      11.1693      0.00000
    702      11.1782      0.00000
    703      11.1905      0.00000
    704      11.2027      0.00000
    705      11.2155      0.00000
    706      11.2254      0.00000
    707      11.2602      0.00000
    708      11.2905      0.00000
    709      11.3285      0.00000
    710      11.3724      0.00000
    711      11.3759      0.00000
    712      11.3863      0.00000
    713      11.4013      0.00000
    714      11.4182      0.00000
    715      11.4516      0.00000
    716      11.4647      0.00000
    717      11.4932      0.00000
    718      11.4952      0.00000
    719      11.5139      0.00000
    720      11.5222      0.00000
    721      11.5297      0.00000
    722      11.5885      0.00000
    723      11.5970      0.00000
    724      11.6203      0.00000
    725      11.6420      0.00000
    726      11.6481      0.00000
    727      11.6599      0.00000
    728      11.6799      0.00000
    729      11.7469      0.00000
    730      11.7587      0.00000
    731      11.8009      0.00000
    732      11.8220      0.00000
    733      11.8467      0.00000
    734      11.8492      0.00000
    735      11.8551      0.00000
    736      11.8778      0.00000
    737      11.8951      0.00000
    738      11.9025      0.00000
    739      11.9161      0.00000
    740      11.9338      0.00000
    741      11.9541      0.00000
    742      11.9601      0.00000
    743      11.9763      0.00000
    744      11.9815      0.00000
    745      12.0340      0.00000
    746      12.0409      0.00000
    747      12.0505      0.00000
    748      12.0721      0.00000
    749      12.0953      0.00000
    750      12.1031      0.00000
    751      12.1224      0.00000
    752      12.1408      0.00000
    753      12.1506      0.00000
    754      12.1847      0.00000
    755      12.1889      0.00000
    756      12.2038      0.00000
    757      12.2251      0.00000
    758      12.2605      0.00000
    759      12.2931      0.00000
    760      12.3143      0.00000
    761      12.3245      0.00000
    762      12.3483      0.00000
    763      12.3640      0.00000
    764      12.4292      0.00000
    765      12.4733      0.00000
    766      12.4954      0.00000
    767      12.5149      0.00000
    768      12.5862      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
-14.256  -0.000  -0.014 -13.289  -0.000  -0.013   0.001  -0.002
 -0.000 -14.280  -0.003  -0.000 -13.311  -0.003  -0.001   0.002
 -0.014  -0.003 -14.287  -0.013  -0.003 -13.317   0.001  -0.001
-13.289  -0.000  -0.013 -12.386  -0.000  -0.012   0.001  -0.002
 -0.000 -13.311  -0.003  -0.000 -12.406  -0.003  -0.001   0.002
 -0.013  -0.003 -13.317  -0.012  -0.003 -12.412   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.254  -0.000  -0.014 -13.288  -0.000  -0.013   0.001  -0.002
 -0.000 -14.279  -0.004  -0.000 -13.310  -0.003  -0.001   0.002
 -0.014  -0.004 -14.286  -0.013  -0.003 -13.316   0.001  -0.001
-13.288  -0.000  -0.013 -12.385  -0.000  -0.012   0.001  -0.002
 -0.000 -13.310  -0.003  -0.000 -12.405  -0.003  -0.001   0.002
 -0.013  -0.003 -13.316  -0.012  -0.003 -12.411   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.080  -0.145  -0.839  -0.083   0.132   0.043  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.080   2.593  -0.018  -0.083  -0.620   0.014  -0.052   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.145  -0.018   2.483   0.132   0.014  -0.515   0.034  -0.001  -0.010  -0.004  -0.011  -0.025   0.008
 -0.839  -0.083   0.132   0.854   0.086  -0.118  -0.047  -0.002  -0.008  -0.006  -0.011   0.004   0.015
 -0.083  -0.620   0.014   0.086   0.658  -0.009   0.057   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.515  -0.118  -0.009   0.560  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.043  -0.052   0.034  -0.047   0.057  -0.038   0.283   0.014  -0.008   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.014   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.010  -0.008   0.004   0.011  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.006  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003  -0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.006   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001   0.000   0.003   0.002   0.000  -0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.006   0.000  -0.002  -0.006  -0.000   0.046   0.001   0.001   0.000  -0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   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  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -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   0.001   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.034   0.032   6.105
    2        0.041   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.032   6.105
    7        0.041   6.036   0.033   6.109
    8        0.040   6.034   0.031   6.105
    9        0.040   6.033   0.031   6.105
   10        0.040   6.034   0.032   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.037   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.105
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.426   0.469   0.000   0.895
   21        0.425   0.469   0.000   0.894
   22        0.425   0.469   0.000   0.894
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.892
   25        0.425   0.468   0.000   0.893
   26        0.425   0.469   0.000   0.895
   27        0.425   0.470   0.000   0.895
   28        0.425   0.468   0.000   0.893
   29        0.425   0.468   0.000   0.893
   30        0.424   0.467   0.000   0.891
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.692
   33        0.665   1.025   0.000   1.690
   34        0.665   1.025   0.000   1.689
   35        0.664   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.665   1.025   0.000   1.690
   38        0.665   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.665   1.028   0.000   1.693
   41        0.665   1.026   0.000   1.691
   42        0.665   1.026   0.000   1.691
   43        0.665   1.026   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.025   0.000   1.690
   48        0.669   1.033   0.000   1.702
   49        0.670   1.032   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.666   1.025   0.000   1.691
   52        0.666   1.026   0.000   1.692
   53        0.668   1.031   0.000   1.699
   54        0.666   1.026   0.000   1.692
   55        0.667   1.027   0.000   1.694
   56        0.667   1.027   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.667   1.026   0.000   1.693
   59        0.667   1.027   0.000   1.694
   60        0.666   1.025   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.666   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.693
   64        0.670   1.030   0.000   1.700
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.668   1.026   0.000   1.694
   68        0.668   1.026   0.000   1.694
   69        0.668   1.025   0.000   1.693
   70        0.668   1.025   0.000   1.693
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.695
   74        0.670   1.030   0.000   1.700
   75        0.668   1.026   0.000   1.694
   76        0.667   1.025   0.000   1.693
   77        0.668   1.026   0.000   1.694
   78        0.669   1.028   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.701   0.000   5.260
   81        1.558   3.697   0.000   5.255
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.697   0.000   5.254
   87        1.558   3.697   0.000   5.255
   88        1.558   3.697   0.000   5.255
   89        1.558   3.698   0.000   5.255
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.253
   92        1.558   3.696   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.698   0.000   5.256
   96        1.560   3.735   0.000   5.295
   97        1.560   3.731   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.727   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.559   3.727   0.000   5.286
  107        1.559   3.730   0.000   5.288
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.287
  110        1.558   3.728   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.559   3.705   0.000   5.265
  113        1.563   3.652   0.000   5.215
  114        1.559   3.701   0.000   5.259
  115        1.559   3.701   0.000   5.259
  116        1.559   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.260
  121        1.558   3.701   0.000   5.259
  122        1.559   3.703   0.000   5.262
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.702   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.701   0.000   5.260
  128        1.557   3.745   0.000   5.302
  129        1.556   3.743   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.746   0.000   5.303
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.305
  138        1.557   3.749   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.557   3.747   0.000   5.304
  144        1.565   3.636   0.000   5.201
  145        1.561   3.691   0.000   5.253
  146        1.560   3.686   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.686   0.000   5.247
  150        1.560   3.686   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.246
  153        1.560   3.686   0.000   5.247
  154        1.561   3.687   0.000   5.247
  155        1.561   3.687   0.000   5.247
  156        1.560   3.685   0.000   5.246
  157        1.561   3.687   0.000   5.248
  158        1.560   3.685   0.000   5.245
  159        1.560   3.685   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.284
  162        1.563   3.723   0.000   5.286
  163        1.562   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.724   0.000   5.286
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.563   3.724   0.000   5.286
  171        1.563   3.723   0.000   5.286
  172        1.562   3.723   0.000   5.286
  173        1.562   3.724   0.000   5.286
  174        1.562   3.723   0.000   5.286
  175        1.562   3.723   0.000   5.286
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.693   0.000   5.254
  181        1.561   3.693   0.000   5.254
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.255
  186        1.561   3.693   0.000   5.254
  187        1.561   3.693   0.000   5.254
  188        1.561   3.693   0.000   5.254
  189        1.560   3.691   0.000   5.252
  190        1.561   3.693   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.561   3.732   0.000   5.292
  194        1.560   3.730   0.000   5.291
  195        1.561   3.731   0.000   5.292
  196        1.560   3.732   0.000   5.293
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.733   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.734   0.000   5.295
  202        1.561   3.732   0.000   5.293
  203        1.561   3.733   0.000   5.293
  204        1.561   3.732   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.732   0.000   5.293
  207        1.561   3.732   0.000   5.293
  208        0.444   0.676   5.759   6.879
--------------------------------------------------
tot        239.103 628.709   6.269 874.082



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.006   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.001   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    191.2844: real time    197.0359
    FORNL :  cpu time      2.0136: real time      2.0260
    STRESS:  cpu time      5.9572: real time      6.3602
    FORCOR:  cpu time      3.9522: real time      4.0282
    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  2397.22038  2397.22038  2397.22038
  Ewald  -14543.41291-13330.74910-14547.01549   334.43499  -206.86858   904.39672
  Hartree  8681.68512  9761.25804  8655.72014   205.37826  -165.23553   713.71924
  E(xc)   -3264.79425 -3260.73232 -3263.73366    -1.10125    -0.06721     0.20054
  Local   -9977.51452-12252.86111 -9926.24256  -537.50271   378.57824 -1615.26474
  n-local  -525.39167  -577.98523  -544.07293    14.74917     0.27571    -1.62507
  augment   650.42382   657.85995   652.81174    -3.42575    -0.09728    -0.61829
  Kinetic 19633.00684 19651.20920 19636.96268    -8.85768     4.66205    -1.77830
  Fock    -3086.30205 -3083.69414 -3086.84588    -0.64580    -0.88962     0.44019
  -------------------------------------------------------------------------------------
  Total     -35.07924   -38.47433   -25.19557     3.02923    10.35779    -0.52971
  in kB     -18.54431   -20.33910   -13.31941     1.60137     5.47555    -0.28003
  external pressure =      -17.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.368E+01 -.247E+02 0.288E+02   -.401E+01 0.243E+02 -.283E+02   0.241E+00 0.296E+00 -.337E+00
   0.180E+01 -.722E+01 0.182E+02   -.214E+01 0.692E+01 -.178E+02   0.249E+00 0.229E+00 -.290E+00
   -.102E+02 0.188E+02 0.335E+02   0.985E+01 -.190E+02 -.329E+02   0.280E+00 0.124E+00 -.417E+00
   0.370E+01 -.793E+01 0.283E+02   -.398E+01 0.761E+01 -.278E+02   0.206E+00 0.237E+00 -.361E+00
   0.548E+01 -.664E+01 0.297E+02   -.576E+01 0.639E+01 -.292E+02   0.200E+00 0.187E+00 -.388E+00
   0.591E+01 -.463E+01 0.235E+02   -.621E+01 0.435E+01 -.231E+02   0.219E+00 0.206E+00 -.353E+00
   0.791E+01 -.290E+01 0.270E+02   -.827E+01 0.264E+01 -.265E+02   0.267E+00 0.194E+00 -.350E+00
   0.546E+01 -.585E+01 0.270E+02   -.578E+01 0.557E+01 -.265E+02   0.235E+00 0.210E+00 -.362E+00
   -.844E-01 0.251E+01 -.239E+02   0.363E+00 -.222E+01 0.234E+02   -.203E+00 -.214E+00 0.375E+00
   -.445E+00 0.738E+01 -.282E+02   0.725E+00 -.712E+01 0.277E+02   -.203E+00 -.193E+00 0.373E+00
   -.518E+01 0.111E+02 -.229E+02   0.544E+01 -.108E+02 0.224E+02   -.190E+00 -.191E+00 0.382E+00
   -.262E+01 0.642E+01 -.272E+02   0.295E+01 -.612E+01 0.266E+02   -.240E+00 -.217E+00 0.380E+00
   -.863E+01 0.150E+01 -.225E+02   0.896E+01 -.121E+01 0.220E+02   -.242E+00 -.215E+00 0.344E+00
   -.156E+02 0.119E+02 -.545E+02   0.159E+02 -.116E+02 0.539E+02   -.155E+00 -.235E+00 0.488E+00
   -.328E+01 0.859E+01 -.267E+02   0.362E+01 -.828E+01 0.262E+02   -.248E+00 -.228E+00 0.369E+00
   -.622E+01 0.220E+01 -.272E+02   0.649E+01 -.194E+01 0.268E+02   -.203E+00 -.191E+00 0.362E+00
   -.143E+02 -.359E+01 -.562E+01   0.133E+02 0.336E+01 0.487E+01   0.959E+00 0.255E+00 0.778E+00
   -.122E+02 -.702E+01 -.601E+01   0.115E+02 0.634E+01 0.517E+01   0.761E+00 0.740E+00 0.877E+00
   -.121E+02 -.752E+01 -.620E+01   0.113E+02 0.681E+01 0.543E+01   0.783E+00 0.778E+00 0.798E+00
   -.105E+02 -.817E+01 -.475E+01   0.101E+02 0.747E+01 0.407E+01   0.438E+00 0.763E+00 0.704E+00
   -.115E+02 -.681E+01 -.728E+01   0.107E+02 0.621E+01 0.642E+01   0.761E+00 0.663E+00 0.899E+00
   -.115E+02 -.604E+01 -.508E+01   0.107E+02 0.538E+01 0.433E+01   0.786E+00 0.721E+00 0.783E+00
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   -.926E+01 -.867E+01 0.145E+03   0.142E+02 0.957E+01 -.170E+03   -.398E+01 -.722E+00 0.202E+02
   -.137E+02 -.274E+01 0.148E+03   0.192E+02 0.343E+01 -.173E+03   -.446E+01 -.551E+00 0.202E+02
   -.132E+02 -.920E+01 0.150E+03   0.187E+02 0.995E+01 -.175E+03   -.446E+01 -.598E+00 0.203E+02
   -.246E+02 -.198E+02 0.151E+03   0.286E+02 0.206E+02 -.176E+03   -.330E+01 -.676E+00 0.202E+02
   -.121E+02 -.798E+01 0.144E+03   0.170E+02 0.876E+01 -.169E+03   -.400E+01 -.625E+00 0.201E+02
   -.119E+02 -.648E+01 0.148E+03   0.170E+02 0.718E+01 -.172E+03   -.410E+01 -.559E+00 0.201E+02
   -.130E+02 -.964E+01 0.146E+03   0.181E+02 0.103E+02 -.171E+03   -.417E+01 -.551E+00 0.201E+02
   -.106E+03 0.389E+02 -.537E+01   0.126E+03 -.453E+02 0.884E+01   -.162E+02 0.523E+01 -.280E+01
   -.106E+03 0.400E+02 -.948E+01   0.126E+03 -.466E+02 0.129E+02   -.162E+02 0.535E+01 -.280E+01
   -.714E+02 0.119E+03 0.406E+02   0.935E+02 -.125E+03 -.368E+02   -.180E+02 0.479E+01 -.308E+01
   -.109E+03 0.439E+02 -.648E+01   0.129E+03 -.508E+02 0.101E+02   -.162E+02 0.560E+01 -.293E+01
   -.108E+03 0.419E+02 -.442E+01   0.128E+03 -.484E+02 0.771E+01   -.163E+02 0.530E+01 -.265E+01
   -.108E+03 0.427E+02 -.825E+01   0.129E+03 -.494E+02 0.117E+02   -.163E+02 0.541E+01 -.277E+01
   -.110E+03 0.454E+02 -.487E+01   0.130E+03 -.523E+02 0.818E+01   -.167E+02 0.565E+01 -.268E+01
   -.107E+03 0.433E+02 -.670E+01   0.127E+03 -.499E+02 0.995E+01   -.163E+02 0.542E+01 -.263E+01
   0.115E+03 -.454E+02 0.222E+02   -.135E+03 0.515E+02 -.257E+02   0.162E+02 -.502E+01 0.279E+01
   0.109E+03 -.353E+02 0.394E+01   -.129E+03 0.415E+02 -.740E+01   0.161E+02 -.502E+01 0.279E+01
   0.108E+03 -.398E+02 0.684E+01   -.128E+03 0.464E+02 -.101E+02   0.163E+02 -.535E+01 0.264E+01
   0.108E+03 -.428E+02 0.531E+01   -.128E+03 0.491E+02 -.876E+01   0.162E+02 -.514E+01 0.278E+01
   0.106E+03 -.455E+02 0.916E+01   -.126E+03 0.521E+02 -.125E+02   0.163E+02 -.542E+01 0.272E+01
   0.105E+03 -.396E+02 0.155E+01   -.124E+03 0.464E+02 -.528E+01   0.161E+02 -.552E+01 0.301E+01
   0.107E+03 -.408E+02 0.566E+01   -.127E+03 0.473E+02 -.894E+01   0.163E+02 -.531E+01 0.265E+01
   0.106E+03 -.468E+02 0.504E+01   -.126E+03 0.533E+02 -.861E+01   0.162E+02 -.535E+01 0.288E+01
   -.680E+02 -.578E+02 0.737E+02   0.822E+02 0.640E+02 -.872E+02   -.114E+02 -.504E+01 0.110E+02
   -.729E+02 -.483E+02 0.729E+02   0.867E+02 0.549E+02 -.865E+02   -.112E+02 -.531E+01 0.110E+02
   -.715E+02 -.340E+02 0.711E+02   0.852E+02 0.411E+02 -.847E+02   -.111E+02 -.572E+01 0.110E+02
   -.750E+02 -.484E+02 0.795E+02   0.887E+02 0.551E+02 -.929E+02   -.111E+02 -.548E+01 0.109E+02
   -.761E+02 -.523E+02 0.739E+02   0.897E+02 0.587E+02 -.872E+02   -.110E+02 -.517E+01 0.108E+02
   -.749E+02 -.465E+02 0.742E+02   0.887E+02 0.530E+02 -.878E+02   -.112E+02 -.531E+01 0.111E+02
   -.733E+02 -.444E+02 0.732E+02   0.872E+02 0.509E+02 -.866E+02   -.112E+02 -.526E+01 0.108E+02
   -.733E+02 -.486E+02 0.763E+02   0.871E+02 0.553E+02 -.897E+02   -.112E+02 -.544E+01 0.109E+02
   0.763E+02 0.457E+02 -.733E+02   -.903E+02 -.521E+02 0.870E+02   0.113E+02 0.523E+01 -.111E+02
   0.877E+02 0.477E+02 -.762E+02   -.101E+03 -.543E+02 0.887E+02   0.111E+02 0.535E+01 -.102E+02
   0.734E+02 0.512E+02 -.721E+02   -.873E+02 -.579E+02 0.856E+02   0.112E+02 0.542E+01 -.109E+02
   0.729E+02 0.500E+02 -.747E+02   -.866E+02 -.569E+02 0.882E+02   0.111E+02 0.558E+01 -.110E+02
   0.732E+02 0.466E+02 -.752E+02   -.871E+02 -.532E+02 0.887E+02   0.112E+02 0.534E+01 -.110E+02
   0.616E+02 0.439E+02 -.809E+02   -.761E+02 -.501E+02 0.945E+02   0.117E+02 0.505E+01 -.110E+02
   0.738E+02 0.484E+02 -.741E+02   -.877E+02 -.549E+02 0.876E+02   0.112E+02 0.526E+01 -.109E+02
   0.742E+02 0.474E+02 -.755E+02   -.881E+02 -.540E+02 0.890E+02   0.112E+02 0.537E+01 -.110E+02
   -.280E+02 -.227E+02 -.113E+02   0.275E+02 0.220E+02 0.107E+02   0.545E+00 0.770E+00 0.665E+00
 -----------------------------------------------------------------------------------------------
   0.614E+00 -.194E+01 0.294E+01   -.355E-12 -.675E-13 -.458E-12   -.679E+00 0.161E+01 -.263E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59728      2.65508      4.96845        -0.003013     -0.001184     -0.003685
      1.61370     -1.00620     11.87211        -0.001817      0.001168     -0.001682
      1.80926     10.16009      4.97113        -0.001560      0.001877     -0.003415
     -0.17965      6.50743     11.86801        -0.003403      0.000791     -0.002603
     10.92950      2.64450      4.97912        -0.003241     -0.001221     -0.002711
      8.94769     -1.00423     11.85461        -0.003566     -0.001148     -0.003227
      9.13288     10.14780      4.98648        -0.003074     -0.000189     -0.001825
      7.14014      6.51378     11.84212        -0.003061     -0.000539     -0.001402
     -0.06108      1.22934      1.89237         0.003816     -0.000284      0.003789
     -2.03800     -2.43966      8.79193         0.004482      0.001052      0.000229
     -1.87349      8.72806      1.89214         0.003819      0.000644      0.002833
     -3.84875      5.09188      8.78406         0.002580      0.000537      0.002740
      7.26105      1.22213      1.91246         0.002213     -0.001640      0.003151
      5.29234     -2.42073      8.78037         0.003114      0.000961      0.001931
      5.46765      8.74006      1.89759         0.003138      0.000030      0.001873
      3.46977      5.08471      8.78506         0.002560     -0.000780      0.002459
      1.86445     -5.25125     12.33783        -0.000882      0.000385      0.000103
      2.03406      5.94593      5.46947        -0.000349      0.001441     -0.000003
      0.05572      2.29530     12.33828         0.001716      0.001619     -0.000544
     11.19386     -1.59448      5.45834         0.002302     -0.000274      0.000092
      9.17673     -5.23513     12.33592         0.000603      0.000143      0.000513
      9.36188      5.93508      5.46109         0.000165     -0.000721      0.001294
      7.38127      2.28289     12.34230        -0.000637     -0.000357     -0.000094
     -0.29921      5.44980      1.41975        -0.000689     -0.000496     -0.002326
     -2.27961      1.81245      8.29622         0.000501      0.001723     -0.000618
     -2.11731     12.96146      1.40496        -0.001084     -0.000634     -0.000752
     -4.09256      9.29658      8.30135        -0.000359     -0.000446     -0.000653
      7.02030      5.44450      1.42642        -0.000164     -0.000777     -0.000370
      5.03898      1.78483      8.30455        -0.000640     -0.000992     -0.001569
      5.22818     12.96280      1.41711        -0.001731     -0.002822      0.000335
      3.23112      9.33145      8.28696        -0.000499     -0.001285     -0.000509
      3.82995      5.40596      1.16544         0.000024      0.000325     -0.000269
      1.83695      1.75959      8.06714        -0.001977      0.002916      0.001663
      2.02626     12.90947      1.17669        -0.000361      0.002156     -0.000174
      0.03027      9.29091      8.02919        -0.001663      0.002694      0.002048
     11.15637      5.39163      1.17472        -0.001968     -0.000398     -0.003232
      9.18534      1.74475      8.06194        -0.003224      0.002702      0.000225
      9.34915     12.91581      1.16378        -0.000497     -0.000414      0.001777
      7.36572      9.24852      8.06405        -0.000269     -0.000045      0.000450
     -0.27510     -1.52124      5.71589         0.002354      0.001345     -0.002260
     -2.27879     -5.16739     12.56373         0.000833      0.000588     -0.001098
     -2.09720      5.98392      5.70700         0.000210      0.001676      0.001882
     -4.07449      2.34033     12.58279         0.001504      0.000395      0.004632
      7.11140     -1.53904      5.71568         0.001849     -0.003400     -0.001945
      5.05087     -5.18507     12.58983        -0.003470     -0.001121     -0.001156
      5.22670      5.98750      5.71420        -0.000236     -0.001380     -0.000785
      3.24885      2.34334     12.58296         0.001984      0.000855      0.002824
      3.77656      2.43315      1.04494         0.000996     -0.000030      0.000680
      1.75205     -1.21623      8.02819         0.001157     -0.003262     -0.000266
      1.97546      9.92985      1.07476         0.002951      0.000498     -0.001398
     -0.02101      6.30253      7.95614        -0.001559      0.000422     -0.001230
     11.10419      2.40619      1.07821         0.001221     -0.000138      0.000717
      9.17303     -1.23854      7.96885         0.002798     -0.002749      0.000094
      9.30053      9.92902      1.07465         0.000486     -0.001034      0.000560
      7.31519      6.26965      7.95626        -0.000192     -0.000932      0.001255
     -0.23058      1.46042      5.80777         0.004772      0.001276     -0.006974
     -2.22285     -2.18690     12.67658         0.000222      0.000708     -0.001487
     -2.06154      8.96441      5.79563        -0.002491      0.000894     -0.002750
     -4.02636      5.31769     12.68481        -0.002300      0.003057      0.001863
      7.08958      1.44678      5.81678         0.001403     -0.001115     -0.000887
      5.10057     -2.20099     12.69076        -0.002911      0.000056      0.000697
      5.29001      8.97327      5.80484        -0.000263      0.000703      0.001708
      3.29632      5.32824     12.67425        -0.002424     -0.001519      0.001622
      3.62398     -0.17931      2.70047        -0.001295      0.000886     -0.000067
      1.63194     -3.84962      9.62979         0.001728      0.001263      0.000407
      1.83140      7.32089      2.74301        -0.000391      0.000534     -0.001244
     -0.15364      3.69550      9.62228        -0.000039      0.005437      0.001093
     10.95706     -0.20391      2.74383        -0.001716     -0.000595      0.000485
      8.97537     -3.85177      9.62357         0.000435     -0.001281      0.000872
      9.15607      7.31671      2.74310        -0.001130     -0.000519     -0.000505
      7.17275      3.65800      9.62490         0.002216      0.006805     -0.000680
     -0.09193      4.06851      4.13942        -0.000544      0.000095     -0.001213
     -2.07601      0.42449     11.01140         0.009898     -0.004245     -0.000657
     -1.92512     11.55245      4.11728         0.000277     -0.000428     -0.001256
     -3.87968      7.92794     11.01752         0.000299     -0.000658      0.000568
      7.22474      4.06168      4.14683        -0.003150     -0.003707     -0.003331
      5.24858      0.41134     11.02480        -0.008320      0.004541      0.004247
      5.48965     11.57412      4.12529         0.001402     -0.002983     -0.001437
      3.44545      7.93765     11.00622         0.001314     -0.001619      0.000835
     -1.79437     -1.97881      5.84333        -0.000097     -0.000559     -0.002687
     -3.80222     -5.61855     12.70491        -0.000461      0.000176     -0.001457
     -3.62300      5.53928      5.84304        -0.000894     -0.000742      0.001853
     -5.60057      1.89699     12.72048         0.000114     -0.001850     -0.001242
      5.61177     -2.05465      5.87516        -0.000656     -0.001120      0.000340
      3.52851     -5.64165     12.72739         0.001428     -0.001181     -0.001380
      3.69928      5.54865      5.85565         0.000476      0.000301     -0.000595
      1.72240      1.89998     12.71864         0.001456      0.000524     -0.001214
      5.35721      5.84735      1.03390        -0.000537      0.001271      0.000590
      3.37066      2.17300      7.93064        -0.000306      0.002758      0.000958
      3.55543     13.34512      1.04608        -0.000366      0.000770      0.000982
      1.56265      9.71567      7.89530         0.001405      0.000393      0.000310
     12.68243      5.83792      1.03964        -0.001475      0.000670     -0.001439
     10.70459      2.20922      7.91225         0.000215     -0.000062      0.001596
     10.87239     13.36575      1.01770        -0.001495     -0.000844      0.000619
      8.89138      9.69248      7.92792        -0.001078      0.001321     -0.000132
      3.90145      1.37499      2.26356        -0.001037      0.001117      0.001507
      1.82700     -2.25832      9.26831        -0.001898      0.000458      0.003573
      2.09854      8.88539      2.31259         0.001158     -0.000327      0.000321
      0.09597      5.26828      9.20611        -0.001715      0.000513      0.003406
     11.22316      1.36357      2.31942        -0.000427     -0.000642     -0.000343
      9.28026     -2.29020      9.20247         0.002452     -0.002310      0.000433
      9.41744      8.88316      2.31311         0.001110     -0.001863      0.001249
      7.44349      5.22048      9.18975        -0.000671     -0.001243      0.001603
     -0.34733      2.50106      4.56568         0.000093      0.000627     -0.001203
     -2.34462     -1.14034     11.44013        -0.000371      0.001525     -0.002674
     -2.22631      9.99515      4.54791        -0.000935      0.000836     -0.000221
     -4.16103      6.36804     11.45332        -0.002119     -0.000784     -0.001497
      6.96647      2.49544      4.57994         0.001094     -0.001348     -0.000833
      4.97524     -1.15211     11.45619        -0.002812     -0.000933     -0.001486
      5.19386     10.01559      4.56098         0.000580     -0.002171     -0.001782
      3.17895      6.36987     11.43124        -0.000105      0.001406     -0.001073
      5.04001      2.35784      0.09292        -0.000058      0.000981      0.001308
      3.05507     -1.31972      7.12877         0.002276     -0.000920      0.004483
      3.23543      9.85884      0.11200         0.002347      0.000875      0.001655
      1.24088      6.21745      6.99709         0.000093      0.003901      0.002068
     12.36237      2.32024      0.11398        -0.000280      0.000890      0.001421
     10.42440     -1.32868      6.99829         0.004155      0.000389      0.002451
     10.56051      9.84369      0.11417         0.002648     -0.000651      0.001221
      8.57110      6.19869      6.98961         0.002297     -0.001602      0.002659
     -1.49218      1.54535      6.76625        -0.000683      0.003673      0.000392
     -3.47693     -2.11106     13.64658        -0.002666     -0.000821     -0.003119
     -3.31244      9.02990      6.76893        -0.002186     -0.001569     -0.000244
     -5.28867      5.37969     13.64276        -0.002052     -0.001088     -0.002904
      5.82571      1.51742      6.77381        -0.000135     -0.003626     -0.000983
      3.84629     -2.12401     13.65907        -0.000385     -0.002072     -0.003747
      4.02434      9.06695      6.75772         0.000142     -0.001300     -0.000863
      2.03570      5.41202     13.63478        -0.000475     -0.003794     -0.001207
      4.85743     -1.07412      2.12156        -0.001192      0.000643      0.002228
      2.87524     -4.67214      8.96462         0.001648      0.001052      0.001855
      3.05767      6.45053      2.11387        -0.001344      0.000341      0.002376
      1.08303      2.84539      8.98559        -0.000212      0.001968      0.001355
     12.18242     -1.07476      2.11465         0.000071     -0.001871      0.004065
     10.19525     -4.74393      9.01354         0.000739     -0.003819      0.003491
     10.38288      6.44265      2.11792         0.001007     -0.001134      0.002873
      8.40344      2.78001      9.01355         0.000295     -0.004078      0.002783
     -1.32496      4.93299      4.76372        -0.003052      0.002158     -0.001507
     -3.30618      1.29242     11.63503        -0.000197      0.002535     -0.000740
     -3.09612     12.47016      4.77537         0.002697      0.002015     -0.003980
     -5.10229      8.82133     11.62229         0.000086      0.001510     -0.001572
      5.99549      4.93366      4.77043         0.001229     -0.000689     -0.000890
      4.02330      1.29304     11.64100         0.002137     -0.000588     -0.002848
      4.30024     12.48703      4.75139        -0.002425     -0.001086     -0.002362
      2.22314      8.80896     11.64021        -0.000795      0.001455     -0.000301
      3.69137     -0.15988      4.30182        -0.000102      0.001283      0.002575
      1.74151     -3.92427     11.22173         0.000304     -0.000014      0.002432
      1.92153      7.27427      4.34114        -0.000280      0.001476      0.000482
     -0.06322      3.63259     11.22012        -0.000391      0.003370      0.001236
     11.04734     -0.25916      4.34175        -0.001356      0.001295      0.002033
      9.04397     -3.89697     11.22297        -0.002176     -0.000165      0.000604
      9.24591      7.27005      4.34136        -0.000475     -0.000869      0.002883
      7.25325      3.61727     11.22352        -0.002184     -0.000971      0.000866
     -0.17671      4.11635      2.54064         0.000009      0.000790     -0.002527
     -2.15974      0.47615      9.41364         0.001255      0.002603     -0.001472
     -2.02680     11.62322      2.52280         0.001577     -0.001411     -0.002496
     -3.95999      7.96181      9.41859        -0.001601      0.000251     -0.003495
      7.13279      4.10968      2.54813         0.000512     -0.001643     -0.000397
      5.16687      0.45373      9.42645        -0.000594     -0.000879     -0.002087
      5.38844     11.62195      2.52727         0.000837     -0.003575     -0.002008
      3.35167      7.99655      9.40875         0.000483     -0.001762     -0.000801
      3.66943      3.89701      1.74628         0.000005      0.003038     -0.000442
      1.63409      0.26803      8.68590        -0.000955      0.004436     -0.000733
      1.86336     11.40160      1.76208         0.000889     -0.000540     -0.001527
     -0.13940      7.78448      8.62106        -0.001257      0.002683      0.001638
     11.00114      3.88164      1.75874        -0.000393      0.000400     -0.000345
      9.06704      0.23433      8.65306        -0.000057     -0.001860     -0.000389
      9.19872     11.40648      1.74962         0.000498     -0.000482      0.001104
      7.20868      7.73894      8.64835         0.000877     -0.000673     -0.000359
     -0.12244     -0.01398      5.12691         0.000556      0.002278      0.000016
     -2.12449     -3.65626     11.98111         0.001874     -0.000812     -0.000447
     -1.93813      7.49048      5.11713        -0.000910      0.000197     -0.000129
     -3.90991      3.84789     11.99560        -0.001085     -0.002755      0.000078
      7.20391     -0.02455      5.13031         0.004110     -0.003231      0.001276
      5.20197     -3.67463     12.00690         0.000138     -0.000980     -0.000766
      5.38759      7.49572      5.12802        -0.000206     -0.002396     -0.000309
      3.40400      3.85217     11.99618         0.001093     -0.000212     -0.000616
      1.31264      4.53901      4.73212        -0.001196      0.001498      0.000692
     -0.66954      0.88919     11.60398        -0.001622      0.000080     -0.000455
     -0.48570     11.95523      4.68267        -0.001695     -0.000616      0.000082
     -2.46855      8.37708     11.61257        -0.001625     -0.001086     -0.000088
      8.63517      4.52869      4.72811         0.002130     -0.000051      0.000110
      6.65925      0.87194     11.61175         0.000811     -0.000701      0.001013
      6.90530     12.01867      4.71402        -0.001652     -0.000456     -0.000527
      4.85686      8.39568     11.59315        -0.000960     -0.001574     -0.000642
      2.21948     -0.66393      2.12132         0.000651      0.001712      0.001006
      0.23311     -4.33518      9.03705         0.001182     -0.000339      0.001531
      0.42117      6.85702      2.15781        -0.000993      0.000764     -0.001185
     -1.55762      3.22029      9.03219        -0.001044      0.002535     -0.000295
      9.54697     -0.66418      2.15506         0.002401     -0.000133      0.001465
      7.56529     -4.29828      9.02145         0.000949     -0.000524     -0.000661
      7.74529      6.85149      2.16084         0.001293      0.000069      0.001255
      5.76574      3.19425      9.03318         0.000348     -0.000700     -0.002110
      1.16704      1.76522      6.58174        -0.000766      0.004540      0.000931
     -0.82033     -1.87789     13.44221        -0.002095      0.002726      0.000359
     -0.66091      9.30361      6.55161        -0.002416      0.000244      0.001439
     -2.62783      5.63194     13.45566        -0.003855      0.000658     -0.002026
      8.48808      1.75460      6.58894         0.000796      0.000236      0.002553
      6.50442     -1.89223     13.45329        -0.002530      0.001686      0.001428
      6.68560      9.27201      6.58407        -0.000306      0.000861      0.001212
      4.69359      5.63751     13.44460        -0.001331      0.000621      0.002267
      2.37430      2.12425      0.28348        -0.000048     -0.000457     -0.000490
      0.38856     -1.53146      7.20309         0.002321     -0.000123     -0.000215
      0.57684      9.61927      0.30466         0.000369     -0.001977     -0.002922
     -1.41557      5.97154      7.18637         0.004710      0.001315      0.001370
      9.70357      2.09787      0.31098        -0.000670     -0.000484     -0.000446
      7.78097     -1.53853      7.19596         0.004203     -0.005216     -0.001740
      7.89979      9.62463      0.30497         0.002337     -0.000364     -0.000967
      5.91241      5.96353      7.19221         0.001466     -0.000371     -0.000606
      3.85233     -1.57957      5.47814        -0.001192      0.000555      0.001031
 -----------------------------------------------------------------------------------
    total drift:                               -0.038922     -0.083171     -0.066276


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.01660559 eV

  energy  without entropy=    -2091.01660559  energy(sigma->0) =    -2091.01660559

 d Force = 0.4025662E-04[ 0.570E-05, 0.748E-04]  d Energy = 0.4044342E-04-0.187E-06
 d Force = 0.5581456E-01[ 0.557E-01, 0.559E-01]  d Ewald  = 0.5581456E-01-0.387E-09


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


    POTLOK:  cpu time      7.7243: real time      8.4174


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.103E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6496
 eigenvalue spectrum of G is  7.4819  0.2335  0.2335


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


    WAVPRE:  cpu time      0.1933: real time      0.2123
    FEWALD:  cpu time      0.2338: real time      0.2350
    ORTHCH:  cpu time      5.5454: real time      5.5758
    POTLOK:  cpu time      7.9582: real time      8.0092
    EDDIAG:  cpu time     85.1851: real time     85.7990
    CHARGE:  cpu time      0.2555: real time      0.2571
 writing wavefunctions
     LOOP+:  cpu time   1800.1517: real time   1840.3979


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




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


    POTLOK:  cpu time      0.2407: real time      0.2671
    SETDIJ:  cpu time      2.7054: real time      2.7227
    TRIAL :  cpu time    100.5990: real time    101.2643
    CORREC:  cpu time    141.1472: real time    151.5310
    CHARGE:  cpu time      3.3361: real time      3.3552
    --------------------------------------------
      LOOP:  cpu time    248.0436: real time    259.1560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4903972E-03  (-0.4237713E-03)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9852049 magnetization       3.5547244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.72958820
  -Hartree energ DENC   =    -27098.58037312
  -exchange      EXHF   =      4805.97706618
  -V(xc)+E(xc)   XCENC  =      1971.01360256
  PAW double counting   =    318994.23449838  -318116.89486534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.81417419
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01611464 eV

  energy without entropy =    -2091.01611464  energy(sigma->0) =    -2091.01611464
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2452: real time      0.2467
    SETDIJ:  cpu time      2.6838: real time      2.6986
    TRIAL :  cpu time    108.8358: real time    109.6482
    CORREC:  cpu time     93.7992: real time     96.7124
    CHARGE:  cpu time      0.2535: real time      0.2548
    --------------------------------------------
      LOOP:  cpu time    205.9175: real time    209.6636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4239709E-03  (-0.7664297E-04)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853833 magnetization       3.5547463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.72958820
  -Hartree energ DENC   =    -27098.41570998
  -exchange      EXHF   =      4805.97532861
  -V(xc)+E(xc)   XCENC  =      1971.01246569
  PAW double counting   =    318993.68207495  -318116.34186864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.97696014
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01653861 eV

  energy without entropy =    -2091.01653861  energy(sigma->0) =    -2091.01653861
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2295: real time      0.2308
    SETDIJ:  cpu time      2.7645: real time      3.0010
    TRIAL :  cpu time    103.6581: real time    108.0174
    CORREC:  cpu time     95.0322: real time     98.0180
    CHARGE:  cpu time      0.2513: real time      0.2546
    --------------------------------------------
      LOOP:  cpu time    201.9365: real time    209.5352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7664235E-04  (-0.1447436E-04)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853890 magnetization       3.5547480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.72958820
  -Hartree energ DENC   =    -27098.46562666
  -exchange      EXHF   =      4805.97694469
  -V(xc)+E(xc)   XCENC  =      1971.01349883
  PAW double counting   =    318992.01602717  -318114.67702257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.92856762
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01661526 eV

  energy without entropy =    -2091.01661526  energy(sigma->0) =    -2091.01661526
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2258: real time      0.2276
    SETDIJ:  cpu time      2.7002: real time      2.7169
    TRIAL :  cpu time    104.8821: real time    105.6698
    CORREC:  cpu time     89.3698: real time     90.3932
    CHARGE:  cpu time      0.2593: real time      0.2607
    --------------------------------------------
      LOOP:  cpu time    197.4390: real time    199.2722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448223E-04  (-0.3306375E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853669 magnetization       3.5547453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.72958820
  -Hartree energ DENC   =    -27098.48461668
  -exchange      EXHF   =      4805.97717304
  -V(xc)+E(xc)   XCENC  =      1971.01370852
  PAW double counting   =    318990.70438318  -318113.36550085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.90990784
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01662974 eV

  energy without entropy =    -2091.01662974  energy(sigma->0) =    -2091.01662974
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2303: real time      0.2320
    SETDIJ:  cpu time      2.7002: real time      2.7154
    TRIAL :  cpu time     94.2145: real time     96.1883
    CORREC:  cpu time     89.2632: real time     90.0415
    CHARGE:  cpu time      0.2527: real time      0.2541
    --------------------------------------------
      LOOP:  cpu time    186.6619: real time    189.4349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3307799E-05  (-0.9202084E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853681 magnetization       3.5547458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.72958820
  -Hartree energ DENC   =    -27098.47700474
  -exchange      EXHF   =      4805.97655375
  -V(xc)+E(xc)   XCENC  =      1971.01341791
  PAW double counting   =    318990.94361452  -318113.60472017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.91662521
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01663305 eV

  energy without entropy =    -2091.01663305  energy(sigma->0) =    -2091.01663305
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2291: real time      0.2305
    SETDIJ:  cpu time      2.9569: real time      2.9743
    TRIAL :  cpu time    102.8450: real time    108.1551
    CORREC:  cpu time    133.4186: real time    139.1805
    EDDIAG:  cpu time     85.4647: real time     85.9593
    CHARGE:  cpu time      0.2975: real time      0.2989
    --------------------------------------------
      LOOP:  cpu time    325.2233: real time    336.8127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9158221E-06  (-0.2817915E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853784 magnetization       3.5547466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.72958820
  -Hartree energ DENC   =    -27098.47289690
  -exchange      EXHF   =      4805.97660987
  -V(xc)+E(xc)   XCENC  =      1971.01334147
  PAW double counting   =    318991.66569021  -318114.32678088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.92054423
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01663396 eV

  energy without entropy =    -2091.01663396  energy(sigma->0) =    -2091.01663396
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8711


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2238       2  -5.2023       3  -5.1616       4  -5.2149       5  -5.2398
       6  -5.2360       7  -5.1973       8  -5.2357       9  -5.2444      10  -5.2274
      11  -5.2328      12  -5.2182      13  -5.2524      14  -5.1677      15  -5.2299
      16  -5.2399      17 -70.7576      18 -70.8219      19 -70.8205      20 -70.7973
      21 -70.8154      22 -70.8120      23 -70.8054      24 -70.8278      25 -70.8113
      26 -70.8144      27 -70.7976      28 -70.8208      29 -70.8009      30 -70.8339
      31 -70.8396      32 -82.0619      33 -82.0618      34 -82.0787      35 -82.0794
      36 -82.0692      37 -82.0632      38 -82.0500      39 -82.0502      40 -82.0526
      41 -82.0641      42 -82.0542      43 -82.0499      44 -81.9753      45 -82.0591
      46 -82.0659      47 -82.0602      48 -82.0059      49 -82.0017      50 -82.0506
      51 -82.0571      52 -82.0592      53 -82.0200      54 -82.0461      55 -82.0469
      56 -82.0438      57 -82.0633      58 -82.0571      59 -82.0478      60 -82.0561
      61 -82.0447      62 -82.0546      63 -82.0519      64 -81.6979      65 -81.6872
      66 -81.7146      67 -81.7180      68 -81.7109      69 -81.7178      70 -81.7186
      71 -81.7081      72 -81.7130      73 -81.6968      74 -81.7123      75 -81.7192
      76 -81.7224      77 -81.7053      78 -81.7024      79 -81.7126      80 -63.4520
      81 -63.4887      82 -63.4812      83 -63.4793      84 -63.4770      85 -63.4917
      86 -63.4877      87 -63.4808      88 -63.4945      89 -63.4739      90 -63.4954
      91 -63.4768      92 -63.4905      93 -63.4807      94 -63.4775      95 -63.4721
      96 -64.2897      97 -64.2961      98 -64.3071      99 -64.3076     100 -64.3086
     101 -64.3102     102 -64.3075     103 -64.3103     104 -64.3054     105 -64.3045
     106 -64.3325     107 -64.3113     108 -64.3104     109 -64.3005     110 -64.3179
     111 -64.3102     112 -63.3803     113 -63.4371     114 -63.3951     115 -63.3951
     116 -63.4038     117 -63.3933     118 -63.3829     119 -63.3943     120 -63.3894
     121 -63.4052     122 -63.3942     123 -63.3861     124 -63.3898     125 -63.3858
     126 -63.3894     127 -63.3972     128 -64.2287     129 -64.2041     130 -64.2056
     131 -64.2035     132 -64.1908     133 -64.1927     134 -64.2045     135 -64.1968
     136 -64.1991     137 -64.1848     138 -64.2300     139 -64.2101     140 -64.2044
     141 -64.1961     142 -64.1787     143 -64.1939     144 -63.2890     145 -63.1380
     146 -63.1715     147 -63.1801     148 -63.1719     149 -63.1645     150 -63.1717
     151 -63.1656     152 -63.1779     153 -63.1574     154 -63.2031     155 -63.1713
     156 -63.1766     157 -63.1545     158 -63.1809     159 -63.1689     160 -64.1954
     161 -64.2133     162 -64.1985     163 -64.1914     164 -64.2038     165 -64.2007
     166 -64.1839     167 -64.1942     168 -64.1952     169 -64.2042     170 -64.1935
     171 -64.1921     172 -64.1938     173 -64.1920     174 -64.1975     175 -64.1975
     176 -63.1645     177 -63.1536     178 -63.2878     179 -63.1751     180 -63.1655
     181 -63.1579     182 -63.1609     183 -63.1621     184 -63.2004     185 -63.1598
     186 -63.1671     187 -63.1662     188 -63.1618     189 -63.1693     190 -63.1642
     191 -63.1560     192 -64.2755     193 -64.2933     194 -64.2751     195 -64.2917
     196 -64.2869     197 -64.2726     198 -64.2768     199 -64.2760     200 -64.2799
     201 -64.2987     202 -64.2771     203 -64.2720     204 -64.2803     205 -64.2508
     206 -64.2736     207 -64.2787     208 -41.9918



 E-fermi :  -1.5547     XC(G=0):  -6.3794     alpha+bet : -9.1601

 Fermi energy:         5.9043654232

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7474      1.00000
      2     -23.7212      1.00000
      3     -23.7148      1.00000
      4     -23.7107      1.00000
      5     -23.5928      1.00000
      6     -23.5884      1.00000
      7     -23.5755      1.00000
      8     -23.5726      1.00000
      9     -23.3415      1.00000
     10     -23.3148      1.00000
     11     -23.3051      1.00000
     12     -23.2916      1.00000
     13     -23.2871      1.00000
     14     -23.2707      1.00000
     15     -23.2568      1.00000
     16     -23.2397      1.00000
     17     -23.0548      1.00000
     18     -23.0330      1.00000
     19     -23.0186      1.00000
     20     -23.0025      1.00000
     21     -22.9939      1.00000
     22     -22.9900      1.00000
     23     -22.9771      1.00000
     24     -22.9766      1.00000
     25     -22.9714      1.00000
     26     -22.9675      1.00000
     27     -22.9517      1.00000
     28     -22.9473      1.00000
     29     -22.6123      1.00000
     30     -22.5819      1.00000
     31     -22.5660      1.00000
     32     -22.5489      1.00000
     33     -22.4431      1.00000
     34     -22.3788      1.00000
     35     -22.3623      1.00000
     36     -22.3526      1.00000
     37     -22.3513      1.00000
     38     -22.3348      1.00000
     39     -22.3209      1.00000
     40     -22.3132      1.00000
     41     -22.3076      1.00000
     42     -22.2993      1.00000
     43     -22.2887      1.00000
     44     -22.2755      1.00000
     45     -21.8614      1.00000
     46     -21.8554      1.00000
     47     -21.8507      1.00000
     48     -21.8493      1.00000
     49     -21.8463      1.00000
     50     -21.8419      1.00000
     51     -21.8418      1.00000
     52     -21.8410      1.00000
     53     -21.8389      1.00000
     54     -21.8386      1.00000
     55     -21.8370      1.00000
     56     -21.8369      1.00000
     57     -21.8345      1.00000
     58     -21.8300      1.00000
     59     -21.8299      1.00000
     60     -21.8276      1.00000
     61     -21.8250      1.00000
     62     -21.8230      1.00000
     63     -21.8174      1.00000
     64     -21.8127      1.00000
     65     -21.7387      1.00000
     66     -21.5520      1.00000
     67     -21.5232      1.00000
     68     -21.5027      1.00000
     69     -21.4971      1.00000
     70     -21.4839      1.00000
     71     -21.4272      1.00000
     72     -21.4178      1.00000
     73     -21.4100      1.00000
     74     -21.3898      1.00000
     75     -21.3856      1.00000
     76     -21.3760      1.00000
     77     -21.3698      1.00000
     78     -21.3664      1.00000
     79     -21.3595      1.00000
     80     -21.2941      1.00000
     81     -21.2743      1.00000
     82     -21.2204      1.00000
     83     -21.1730      1.00000
     84     -21.1491      1.00000
     85     -21.1346      1.00000
     86     -21.1309      1.00000
     87     -21.1275      1.00000
     88     -21.1011      1.00000
     89     -21.0980      1.00000
     90     -21.0771      1.00000
     91     -21.0681      1.00000
     92     -21.0587      1.00000
     93     -21.0426      1.00000
     94     -21.0276      1.00000
     95     -21.0215      1.00000
     96     -21.0141      1.00000
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    690      10.9000      0.00000
    691      10.9106      0.00000
    692      10.9155      0.00000
    693      10.9239      0.00000
    694      10.9633      0.00000
    695      10.9733      0.00000
    696      10.9781      0.00000
    697      10.9901      0.00000
    698      11.0124      0.00000
    699      11.0978      0.00000
    700      11.1439      0.00000
    701      11.1574      0.00000
    702      11.1629      0.00000
    703      11.1697      0.00000
    704      11.1839      0.00000
    705      11.1958      0.00000
    706      11.2064      0.00000
    707      11.2420      0.00000
    708      11.2588      0.00000
    709      11.3136      0.00000
    710      11.3465      0.00000
    711      11.3602      0.00000
    712      11.3744      0.00000
    713      11.3826      0.00000
    714      11.3994      0.00000
    715      11.4378      0.00000
    716      11.4490      0.00000
    717      11.4722      0.00000
    718      11.4788      0.00000
    719      11.4962      0.00000
    720      11.4990      0.00000
    721      11.5148      0.00000
    722      11.5720      0.00000
    723      11.5783      0.00000
    724      11.6066      0.00000
    725      11.6148      0.00000
    726      11.6377      0.00000
    727      11.6425      0.00000
    728      11.6607      0.00000
    729      11.7269      0.00000
    730      11.7418      0.00000
    731      11.7885      0.00000
    732      11.7990      0.00000
    733      11.8243      0.00000
    734      11.8381      0.00000
    735      11.8435      0.00000
    736      11.8634      0.00000
    737      11.8786      0.00000
    738      11.8869      0.00000
    739      11.8986      0.00000
    740      11.9142      0.00000
    741      11.9388      0.00000
    742      11.9431      0.00000
    743      11.9599      0.00000
    744      11.9798      0.00000
    745      12.0137      0.00000
    746      12.0242      0.00000
    747      12.0396      0.00000
    748      12.0506      0.00000
    749      12.0678      0.00000
    750      12.0861      0.00000
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    752      12.1279      0.00000
    753      12.1378      0.00000
    754      12.1545      0.00000
    755      12.1772      0.00000
    756      12.2008      0.00000
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    763      12.3618      0.00000
    764      12.3963      0.00000
    765      12.4194      0.00000
    766      12.4777      0.00000
    767      12.5431      0.00000
    768      12.5678      0.00000
 Fermi energy:        -1.5547475195

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7392      1.00000
      2     -23.7128      1.00000
      3     -23.7053      1.00000
      4     -23.7036      1.00000
      5     -23.5866      1.00000
      6     -23.5787      1.00000
      7     -23.5676      1.00000
      8     -23.5647      1.00000
      9     -23.3318      1.00000
     10     -23.3060      1.00000
     11     -23.2940      1.00000
     12     -23.2838      1.00000
     13     -23.2772      1.00000
     14     -23.2610      1.00000
     15     -23.2482      1.00000
     16     -23.2313      1.00000
     17     -23.0431      1.00000
     18     -23.0242      1.00000
     19     -23.0059      1.00000
     20     -22.9955      1.00000
     21     -22.9871      1.00000
     22     -22.9811      1.00000
     23     -22.9701      1.00000
     24     -22.9679      1.00000
     25     -22.9634      1.00000
     26     -22.9567      1.00000
     27     -22.9433      1.00000
     28     -22.9384      1.00000
     29     -22.6005      1.00000
     30     -22.5719      1.00000
     31     -22.5525      1.00000
     32     -22.5411      1.00000
     33     -22.4325      1.00000
     34     -22.3695      1.00000
     35     -22.3499      1.00000
     36     -22.3451      1.00000
     37     -22.3407      1.00000
     38     -22.3248      1.00000
     39     -22.3109      1.00000
     40     -22.3032      1.00000
     41     -22.2992      1.00000
     42     -22.2897      1.00000
     43     -22.2792      1.00000
     44     -22.2668      1.00000
     45     -21.8521      1.00000
     46     -21.8475      1.00000
     47     -21.8422      1.00000
     48     -21.8407      1.00000
     49     -21.8392      1.00000
     50     -21.8352      1.00000
     51     -21.8349      1.00000
     52     -21.8342      1.00000
     53     -21.8325      1.00000
     54     -21.8313      1.00000
     55     -21.8306      1.00000
     56     -21.8303      1.00000
     57     -21.8280      1.00000
     58     -21.8234      1.00000
     59     -21.8230      1.00000
     60     -21.8211      1.00000
     61     -21.8181      1.00000
     62     -21.8160      1.00000
     63     -21.8104      1.00000
     64     -21.8063      1.00000
     65     -21.7254      1.00000
     66     -21.5406      1.00000
     67     -21.5146      1.00000
     68     -21.4932      1.00000
     69     -21.4876      1.00000
     70     -21.4701      1.00000
     71     -21.4191      1.00000
     72     -21.4103      1.00000
     73     -21.4013      1.00000
     74     -21.3828      1.00000
     75     -21.3775      1.00000
     76     -21.3695      1.00000
     77     -21.3638      1.00000
     78     -21.3597      1.00000
     79     -21.3534      1.00000
     80     -21.2555      1.00000
     81     -21.2119      1.00000
     82     -21.1496      1.00000
     83     -21.1293      1.00000
     84     -21.1248      1.00000
     85     -21.1013      1.00000
     86     -21.0863      1.00000
     87     -21.0777      1.00000
     88     -21.0730      1.00000
     89     -21.0689      1.00000
     90     -21.0556      1.00000
     91     -21.0258      1.00000
     92     -21.0229      1.00000
     93     -21.0196      1.00000
     94     -21.0044      1.00000
     95     -21.0021      1.00000
     96     -20.9945      1.00000
     97     -20.9895      1.00000
     98     -20.9779      1.00000
     99     -20.9770      1.00000
    100     -20.9671      1.00000
    101     -20.9606      1.00000
    102     -20.9585      1.00000
    103     -20.9549      1.00000
    104     -20.9538      1.00000
    105     -20.9492      1.00000
    106     -20.9436      1.00000
    107     -20.9286      1.00000
    108     -20.9150      1.00000
    109     -20.9109      1.00000
    110     -20.8967      1.00000
    111     -20.8764      1.00000
    112     -20.7764      1.00000
    113     -20.7686      1.00000
    114     -20.7636      1.00000
    115     -20.7595      1.00000
    116     -20.7547      1.00000
    117     -20.7517      1.00000
    118     -20.7461      1.00000
    119     -20.7248      1.00000
    120     -20.5937      1.00000
    121     -20.5925      1.00000
    122     -20.5904      1.00000
    123     -20.5886      1.00000
    124     -20.5845      1.00000
    125     -20.5845      1.00000
    126     -20.5795      1.00000
    127     -20.5554      1.00000
    128     -20.4405      1.00000
    129     -13.5313      1.00000
    130     -13.5225      1.00000
    131     -13.5205      1.00000
    132     -13.5158      1.00000
    133     -13.5150      1.00000
    134     -13.5125      1.00000
    135     -13.5120      1.00000
    136     -13.5089      1.00000
    137     -13.5062      1.00000
    138     -13.5042      1.00000
    139     -13.5002      1.00000
    140     -13.4998      1.00000
    141     -13.4984      1.00000
    142     -13.4930      1.00000
    143     -13.4922      1.00000
    144     -13.4916      1.00000
    145     -13.4899      1.00000
    146     -13.4863      1.00000
    147     -13.4836      1.00000
    148     -13.4822      1.00000
    149     -13.4808      1.00000
    150     -13.4804      1.00000
    151     -13.4761      1.00000
    152     -13.4750      1.00000
    153     -13.4709      1.00000
    154     -13.4692      1.00000
    155     -13.4559      1.00000
    156     -13.4549      1.00000
    157     -13.4524      1.00000
    158     -13.4501      1.00000
    159     -13.4482      1.00000
    160     -13.4454      1.00000
    161     -13.4445      1.00000
    162     -13.4434      1.00000
    163     -13.4401      1.00000
    164     -13.4371      1.00000
    165     -13.4355      1.00000
    166     -13.4340      1.00000
    167     -13.4319      1.00000
    168     -13.4272      1.00000
    169     -13.4238      1.00000
    170     -13.4231      1.00000
    171     -13.4203      1.00000
    172     -13.4157      1.00000
    173     -13.4097      1.00000
    174     -13.4004      1.00000
    175     -13.3780      1.00000
    176     -13.3681      1.00000
    177     -11.5512      1.00000
    178     -11.4387      1.00000
    179     -11.3718      1.00000
    180     -11.3348      1.00000
    181     -10.9531      1.00000
    182     -10.9407      1.00000
    183     -10.8237      1.00000
    184     -10.8215      1.00000
    185     -10.7841      1.00000
    186     -10.7161      1.00000
    187     -10.7109      1.00000
    188     -10.6765      1.00000
    189     -10.6650      1.00000
    190     -10.5983      1.00000
    191     -10.5545      1.00000
    192     -10.4969      1.00000
    193     -10.1561      1.00000
    194     -10.1300      1.00000
    195     -10.0858      1.00000
    196     -10.0624      1.00000
    197     -10.0369      1.00000
    198      -9.9935      1.00000
    199      -9.9448      1.00000
    200      -9.9071      1.00000
    201      -9.8405      1.00000
    202      -9.8181      1.00000
    203      -9.7785      1.00000
    204      -9.7723      1.00000
    205      -9.2270      1.00000
    206      -9.0572      1.00000
    207      -8.9219      1.00000
    208      -8.9136      1.00000
    209      -8.9111      1.00000
    210      -8.8643      1.00000
    211      -8.8575      1.00000
    212      -8.8552      1.00000
    213      -8.8377      1.00000
    214      -8.7897      1.00000
    215      -8.7546      1.00000
    216      -8.6468      1.00000
    217      -8.6052      1.00000
    218      -8.4461      1.00000
    219      -8.4091      1.00000
    220      -8.3772      1.00000
    221      -8.2129      1.00000
    222      -8.1767      1.00000
    223      -8.0736      1.00000
    224      -8.0121      1.00000
    225      -7.9926      1.00000
    226      -7.9876      1.00000
    227      -7.9764      1.00000
    228      -7.9631      1.00000
    229      -7.9553      1.00000
    230      -7.9523      1.00000
    231      -7.9380      1.00000
    232      -7.9062      1.00000
    233      -7.8676      1.00000
    234      -7.8489      1.00000
    235      -7.8421      1.00000
    236      -7.8248      1.00000
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    238      -7.7836      1.00000
    239      -7.7490      1.00000
    240      -7.7150      1.00000
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    242      -7.7059      1.00000
    243      -7.6344      1.00000
    244      -7.5811      1.00000
    245      -7.5601      1.00000
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    250      -7.4409      1.00000
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    253      -7.3759      1.00000
    254      -7.3716      1.00000
    255      -7.3279      1.00000
    256      -6.9784      1.00000
    257      -6.8335      1.00000
    258      -6.8282      1.00000
    259      -6.8155      1.00000
    260      -6.8041      1.00000
    261      -6.7969      1.00000
    262      -6.7756      1.00000
    263      -6.7698      1.00000
    264      -6.7651      1.00000
    265      -6.7524      1.00000
    266      -6.7464      1.00000
    267      -6.7092      1.00000
    268      -6.6697      1.00000
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    270      -6.6161      1.00000
    271      -6.6056      1.00000
    272      -6.6014      1.00000
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    276      -6.4986      1.00000
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    280      -6.4238      1.00000
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    300      -6.0871      1.00000
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    304      -5.9498      1.00000
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    315      -5.4559      1.00000
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    506      -2.7317      1.00000
    507      -2.7241      1.00000
    508      -2.7172      1.00000
    509      -2.6996      1.00000
    510      -2.6927      1.00000
    511      -2.6775      1.00000
    512      -2.6538      1.00000
    513      -2.6226      1.00000
    514      -2.6005      1.00000
    515      -2.5988      1.00000
    516      -2.5819      1.00000
    517      -2.5750      1.00000
    518      -2.5683      1.00000
    519      -2.5604      1.00000
    520      -2.5451      1.00000
    521      -2.5268      1.00000
    522      -2.5218      1.00000
    523      -2.4988      1.00000
    524      -2.4982      1.00000
    525      -2.4897      1.00000
    526      -2.4844      1.00000
    527      -2.4626      1.00000
    528      -2.4587      1.00000
    529      -2.4555      1.00000
    530      -2.4349      1.00000
    531      -2.4166      1.00000
    532      -2.3984      1.00000
    533      -2.3929      1.00000
    534      -2.3811      1.00000
    535      -2.3635      1.00000
    536      -2.3585      1.00000
    537      -2.3103      1.00000
    538      -2.2692      1.00000
    539      -2.2459      1.00000
    540      -2.2263      1.00000
    541      -2.1919      1.00000
    542      -2.1717      1.00000
    543      -2.1493      1.00000
    544      -2.1224      1.00000
    545      -2.0748      1.00000
    546      -2.0609      1.00000
    547      -2.0310      1.00000
    548      -1.9988      1.00000
    549      -1.9928      1.00000
    550      -1.9636      1.00000
    551      -1.9601      1.00000
    552      -1.9526      1.00000
    553      -1.9483      1.00000
    554      -1.9384      1.00000
    555      -1.9328      1.00000
    556      -1.9023      1.00000
    557      -1.8902      1.00000
    558      -1.8637      1.00000
    559      -1.8436      1.00000
    560      -1.8096      1.00000
    561       4.6471      0.00000
    562       4.7196      0.00000
    563       5.0811      0.00000
    564       5.1877      0.00000
    565       5.2061      0.00000
    566       5.7946      0.00000
    567       7.0670      0.00000
    568       7.0765      0.00000
    569       7.1272      0.00000
    570       7.1398      0.00000
    571       7.1521      0.00000
    572       7.2186      0.00000
    573       7.2827      0.00000
    574       7.3624      0.00000
    575       7.3892      0.00000
    576       7.4862      0.00000
    577       7.5073      0.00000
    578       7.5144      0.00000
    579       7.8696      0.00000
    580       8.2637      0.00000
    581       8.3241      0.00000
    582       8.3339      0.00000
    583       8.3533      0.00000
    584       8.3680      0.00000
    585       8.4024      0.00000
    586       8.4188      0.00000
    587       8.5023      0.00000
    588       8.5255      0.00000
    589       8.5293      0.00000
    590       8.5964      0.00000
    591       8.6334      0.00000
    592       8.7469      0.00000
    593       8.8248      0.00000
    594       8.8309      0.00000
    595       8.8384      0.00000
    596       8.9419      0.00000
    597       8.9798      0.00000
    598       9.0510      0.00000
    599       9.0622      0.00000
    600       9.1243      0.00000
    601       9.1513      0.00000
    602       9.1691      0.00000
    603       9.1890      0.00000
    604       9.2101      0.00000
    605       9.2278      0.00000
    606       9.2376      0.00000
    607       9.2474      0.00000
    608       9.2561      0.00000
    609       9.3096      0.00000
    610       9.3262      0.00000
    611       9.3407      0.00000
    612       9.3598      0.00000
    613       9.3692      0.00000
    614       9.3791      0.00000
    615       9.3886      0.00000
    616       9.4046      0.00000
    617       9.4333      0.00000
    618       9.4652      0.00000
    619       9.4693      0.00000
    620       9.5047      0.00000
    621       9.5449      0.00000
    622       9.5781      0.00000
    623       9.5972      0.00000
    624       9.6129      0.00000
    625       9.6421      0.00000
    626       9.6528      0.00000
    627       9.6807      0.00000
    628       9.6858      0.00000
    629       9.7055      0.00000
    630       9.7345      0.00000
    631       9.7415      0.00000
    632       9.7586      0.00000
    633       9.7602      0.00000
    634       9.7699      0.00000
    635       9.7731      0.00000
    636       9.7833      0.00000
    637       9.7993      0.00000
    638       9.8209      0.00000
    639       9.8370      0.00000
    640       9.8572      0.00000
    641       9.8966      0.00000
    642       9.9120      0.00000
    643       9.9169      0.00000
    644       9.9375      0.00000
    645       9.9617      0.00000
    646      10.0378      0.00000
    647      10.0680      0.00000
    648      10.0833      0.00000
    649      10.0934      0.00000
    650      10.1190      0.00000
    651      10.1615      0.00000
    652      10.1762      0.00000
    653      10.1858      0.00000
    654      10.2020      0.00000
    655      10.2250      0.00000
    656      10.2443      0.00000
    657      10.2853      0.00000
    658      10.2983      0.00000
    659      10.3148      0.00000
    660      10.3275      0.00000
    661      10.3331      0.00000
    662      10.3372      0.00000
    663      10.3394      0.00000
    664      10.3607      0.00000
    665      10.3852      0.00000
    666      10.4173      0.00000
    667      10.4798      0.00000
    668      10.4970      0.00000
    669      10.5217      0.00000
    670      10.5228      0.00000
    671      10.5382      0.00000
    672      10.5425      0.00000
    673      10.5487      0.00000
    674      10.5752      0.00000
    675      10.5880      0.00000
    676      10.5950      0.00000
    677      10.6246      0.00000
    678      10.6504      0.00000
    679      10.6606      0.00000
    680      10.6829      0.00000
    681      10.6889      0.00000
    682      10.6989      0.00000
    683      10.7227      0.00000
    684      10.7444      0.00000
    685      10.7943      0.00000
    686      10.8446      0.00000
    687      10.8685      0.00000
    688      10.8794      0.00000
    689      10.8915      0.00000
    690      10.9152      0.00000
    691      10.9293      0.00000
    692      10.9341      0.00000
    693      10.9435      0.00000
    694      10.9825      0.00000
    695      10.9878      0.00000
    696      11.0066      0.00000
    697      11.0183      0.00000
    698      11.0379      0.00000
    699      11.1229      0.00000
    700      11.1558      0.00000
    701      11.1689      0.00000
    702      11.1779      0.00000
    703      11.1901      0.00000
    704      11.2023      0.00000
    705      11.2150      0.00000
    706      11.2244      0.00000
    707      11.2595      0.00000
    708      11.2902      0.00000
    709      11.3273      0.00000
    710      11.3715      0.00000
    711      11.3750      0.00000
    712      11.3853      0.00000
    713      11.4002      0.00000
    714      11.4169      0.00000
    715      11.4507      0.00000
    716      11.4637      0.00000
    717      11.4922      0.00000
    718      11.4940      0.00000
    719      11.5126      0.00000
    720      11.5208      0.00000
    721      11.5286      0.00000
    722      11.5863      0.00000
    723      11.5938      0.00000
    724      11.6188      0.00000
    725      11.6392      0.00000
    726      11.6458      0.00000
    727      11.6570      0.00000
    728      11.6771      0.00000
    729      11.7429      0.00000
    730      11.7551      0.00000
    731      11.7982      0.00000
    732      11.8181      0.00000
    733      11.8446      0.00000
    734      11.8458      0.00000
    735      11.8525      0.00000
    736      11.8748      0.00000
    737      11.8883      0.00000
    738      11.8973      0.00000
    739      11.9104      0.00000
    740      11.9291      0.00000
    741      11.9507      0.00000
    742      11.9559      0.00000
    743      11.9703      0.00000
    744      11.9768      0.00000
    745      12.0285      0.00000
    746      12.0330      0.00000
    747      12.0443      0.00000
    748      12.0662      0.00000
    749      12.0864      0.00000
    750      12.0978      0.00000
    751      12.1135      0.00000
    752      12.1328      0.00000
    753      12.1354      0.00000
    754      12.1727      0.00000
    755      12.1797      0.00000
    756      12.1937      0.00000
    757      12.2171      0.00000
    758      12.2516      0.00000
    759      12.2829      0.00000
    760      12.3014      0.00000
    761      12.3111      0.00000
    762      12.3339      0.00000
    763      12.3492      0.00000
    764      12.4084      0.00000
    765      12.4563      0.00000
    766      12.4774      0.00000
    767      12.4982      0.00000
    768      12.5663      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
-14.256  -0.000  -0.014 -13.289  -0.000  -0.013   0.001  -0.002
 -0.000 -14.280  -0.003  -0.000 -13.311  -0.003  -0.001   0.002
 -0.014  -0.003 -14.287  -0.013  -0.003 -13.317   0.001  -0.001
-13.289  -0.000  -0.013 -12.386  -0.000  -0.012   0.001  -0.002
 -0.000 -13.311  -0.003  -0.000 -12.406  -0.003  -0.001   0.002
 -0.013  -0.003 -13.317  -0.012  -0.003 -12.412   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.254  -0.000  -0.014 -13.288  -0.000  -0.013   0.001  -0.002
 -0.000 -14.279  -0.004  -0.000 -13.310  -0.003  -0.001   0.002
 -0.014  -0.004 -14.286  -0.013  -0.003 -13.316   0.001  -0.001
-13.288  -0.000  -0.013 -12.385  -0.000  -0.012   0.001  -0.002
 -0.000 -13.310  -0.003  -0.000 -12.405  -0.003  -0.001   0.002
 -0.013  -0.003 -13.316  -0.012  -0.003 -12.411   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.080  -0.145  -0.839  -0.083   0.132   0.043  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.080   2.593  -0.019  -0.083  -0.620   0.014  -0.052   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.145  -0.019   2.482   0.132   0.014  -0.515   0.034  -0.001  -0.010  -0.004  -0.011  -0.025   0.008
 -0.839  -0.083   0.132   0.854   0.086  -0.118  -0.047  -0.002  -0.008  -0.006  -0.011   0.004   0.016
 -0.083  -0.620   0.014   0.086   0.658  -0.010   0.057   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.515  -0.118  -0.010   0.560  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.043  -0.052   0.034  -0.047   0.057  -0.038   0.283   0.014  -0.008   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.014   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.010  -0.008   0.004   0.011  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.006  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.016   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003  -0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.006   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001   0.000   0.003   0.002   0.000  -0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.006   0.000  -0.002  -0.006  -0.000   0.046   0.001   0.001   0.000  -0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   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  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -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   0.001   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.034   0.032   6.105
    2        0.041   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.032   6.105
    7        0.041   6.036   0.033   6.109
    8        0.040   6.034   0.031   6.105
    9        0.040   6.033   0.031   6.104
   10        0.040   6.034   0.032   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.037   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.105
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.426   0.469   0.000   0.895
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.894
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.892
   25        0.425   0.468   0.000   0.893
   26        0.425   0.469   0.000   0.894
   27        0.425   0.470   0.000   0.895
   28        0.425   0.468   0.000   0.892
   29        0.425   0.468   0.000   0.893
   30        0.424   0.467   0.000   0.891
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.692
   33        0.665   1.025   0.000   1.690
   34        0.665   1.025   0.000   1.689
   35        0.664   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.665   1.025   0.000   1.690
   38        0.665   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.665   1.028   0.000   1.693
   41        0.665   1.026   0.000   1.691
   42        0.665   1.026   0.000   1.691
   43        0.665   1.026   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.025   0.000   1.690
   48        0.669   1.033   0.000   1.702
   49        0.670   1.032   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.666   1.025   0.000   1.691
   52        0.666   1.026   0.000   1.692
   53        0.668   1.031   0.000   1.699
   54        0.666   1.026   0.000   1.692
   55        0.667   1.027   0.000   1.694
   56        0.667   1.027   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.667   1.026   0.000   1.693
   59        0.667   1.027   0.000   1.694
   60        0.666   1.025   0.000   1.691
   61        0.666   1.027   0.000   1.693
   62        0.666   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.693
   64        0.670   1.030   0.000   1.700
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.668   1.026   0.000   1.694
   68        0.668   1.026   0.000   1.694
   69        0.668   1.025   0.000   1.693
   70        0.668   1.025   0.000   1.693
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.695
   74        0.670   1.030   0.000   1.700
   75        0.668   1.026   0.000   1.694
   76        0.667   1.025   0.000   1.693
   77        0.668   1.026   0.000   1.694
   78        0.669   1.028   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.701   0.000   5.260
   81        1.558   3.697   0.000   5.255
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.697   0.000   5.254
   87        1.558   3.697   0.000   5.255
   88        1.558   3.697   0.000   5.255
   89        1.558   3.698   0.000   5.255
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.253
   92        1.558   3.696   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.698   0.000   5.256
   96        1.560   3.735   0.000   5.295
   97        1.560   3.731   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.727   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.559   3.730   0.000   5.288
  106        1.559   3.727   0.000   5.287
  107        1.559   3.730   0.000   5.288
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.287
  110        1.558   3.728   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.559   3.705   0.000   5.265
  113        1.563   3.652   0.000   5.215
  114        1.559   3.701   0.000   5.259
  115        1.559   3.701   0.000   5.259
  116        1.559   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.260
  121        1.558   3.701   0.000   5.259
  122        1.559   3.703   0.000   5.262
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.702   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.701   0.000   5.260
  128        1.557   3.744   0.000   5.302
  129        1.556   3.743   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.746   0.000   5.303
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.557   3.749   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.557   3.747   0.000   5.304
  144        1.565   3.636   0.000   5.201
  145        1.561   3.691   0.000   5.253
  146        1.560   3.686   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.686   0.000   5.247
  150        1.560   3.686   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.246
  153        1.560   3.686   0.000   5.247
  154        1.561   3.687   0.000   5.247
  155        1.561   3.687   0.000   5.247
  156        1.560   3.686   0.000   5.246
  157        1.561   3.687   0.000   5.247
  158        1.560   3.685   0.000   5.245
  159        1.560   3.685   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.284
  162        1.563   3.723   0.000   5.286
  163        1.562   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.724   0.000   5.286
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.563   3.724   0.000   5.286
  171        1.563   3.723   0.000   5.286
  172        1.562   3.723   0.000   5.286
  173        1.562   3.724   0.000   5.286
  174        1.562   3.723   0.000   5.286
  175        1.562   3.723   0.000   5.286
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.693   0.000   5.254
  181        1.561   3.693   0.000   5.254
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.255
  186        1.561   3.693   0.000   5.254
  187        1.561   3.693   0.000   5.254
  188        1.561   3.693   0.000   5.254
  189        1.560   3.691   0.000   5.252
  190        1.561   3.693   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.561   3.732   0.000   5.292
  194        1.560   3.730   0.000   5.291
  195        1.561   3.731   0.000   5.292
  196        1.560   3.732   0.000   5.293
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.733   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.734   0.000   5.295
  202        1.561   3.732   0.000   5.293
  203        1.561   3.733   0.000   5.293
  204        1.561   3.732   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.732   0.000   5.293
  207        1.561   3.732   0.000   5.293
  208        0.444   0.676   5.759   6.879
--------------------------------------------------
tot        239.103 628.708   6.269 874.081



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.006   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.001   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    169.7542: real time    171.5634
    FORNL :  cpu time      1.8969: real time      1.9154
    STRESS:  cpu time      2.1123: real time      2.1248
    FORCOR:  cpu time      0.1990: real time      0.2002
    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  2397.22038  2397.22038  2397.22038
  Ewald  -14543.66203-13330.74947-14546.97880   334.31770  -206.79994   904.24478
  Hartree  8681.45538  9761.21148  8655.80754   205.29440  -165.16965   713.65876
  E(xc)   -3264.79285 -3260.73029 -3263.73111    -1.10124    -0.06669     0.20100
  Local   -9977.02906-12252.81117 -9926.37225  -537.29829   378.43664 -1615.06031
  n-local  -525.36706  -577.97501  -544.06626    14.74081     0.26315    -1.62517
  augment   650.42363   657.85960   652.81118    -3.42647    -0.09703    -0.61847
  Kinetic 19633.00314 19651.19225 19636.94882    -8.86235     4.65941    -1.78448
  Fock    -3086.30397 -3083.69468 -3086.84511    -0.64555    -0.88925     0.43836
  -------------------------------------------------------------------------------------
  Total     -35.05243   -38.47692   -25.20561     3.01901    10.33664    -0.54553
  in kB     -18.53014   -20.34047   -13.32471     1.59597     5.46437    -0.28839
  external pressure =      -17.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.367E+01 -.247E+02 0.287E+02   -.400E+01 0.243E+02 -.283E+02   0.241E+00 0.297E+00 -.337E+00
   0.180E+01 -.723E+01 0.182E+02   -.214E+01 0.692E+01 -.178E+02   0.249E+00 0.229E+00 -.290E+00
   -.102E+02 0.188E+02 0.335E+02   0.985E+01 -.190E+02 -.329E+02   0.280E+00 0.124E+00 -.417E+00
   0.369E+01 -.793E+01 0.282E+02   -.397E+01 0.761E+01 -.278E+02   0.206E+00 0.237E+00 -.360E+00
   0.547E+01 -.664E+01 0.297E+02   -.575E+01 0.639E+01 -.292E+02   0.200E+00 0.187E+00 -.388E+00
   0.590E+01 -.464E+01 0.235E+02   -.620E+01 0.436E+01 -.230E+02   0.219E+00 0.206E+00 -.352E+00
   0.790E+01 -.291E+01 0.270E+02   -.826E+01 0.265E+01 -.265E+02   0.267E+00 0.194E+00 -.350E+00
   0.546E+01 -.586E+01 0.269E+02   -.578E+01 0.557E+01 -.265E+02   0.235E+00 0.210E+00 -.362E+00
   -.700E-01 0.251E+01 -.238E+02   0.349E+00 -.222E+01 0.233E+02   -.203E+00 -.214E+00 0.375E+00
   -.438E+00 0.738E+01 -.282E+02   0.717E+00 -.712E+01 0.277E+02   -.203E+00 -.193E+00 0.373E+00
   -.517E+01 0.111E+02 -.229E+02   0.543E+01 -.108E+02 0.224E+02   -.190E+00 -.191E+00 0.382E+00
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   -.194E+01 0.748E+02 0.926E+02   0.179E+01 -.887E+02 -.112E+03   0.112E+00 0.113E+02 0.156E+02
   -.613E+00 0.734E+02 0.875E+02   0.921E-01 -.871E+02 -.107E+03   0.411E+00 0.111E+02 0.155E+02
   0.124E+02 0.678E+01 -.149E+03   -.177E+02 -.776E+01 0.174E+03   0.425E+01 0.794E+00 -.204E+02
   0.217E+02 -.300E+00 -.157E+03   -.280E+02 0.274E+00 0.182E+03   0.507E+01 0.211E-01 -.202E+02
   0.685E+01 0.139E+02 -.138E+03   -.123E+02 -.148E+02 0.163E+03   0.438E+01 0.685E+00 -.202E+02
   0.118E+02 0.114E+02 -.150E+03   -.174E+02 -.119E+02 0.175E+03   0.454E+01 0.416E+00 -.199E+02
   0.117E+02 0.884E+01 -.147E+03   -.167E+02 -.958E+01 0.172E+03   0.409E+01 0.593E+00 -.201E+02
   0.868E+01 0.650E+01 -.149E+03   -.131E+02 -.723E+01 0.174E+03   0.355E+01 0.588E+00 -.202E+02
   0.128E+02 0.920E+01 -.143E+03   -.177E+02 -.985E+01 0.168E+03   0.401E+01 0.522E+00 -.201E+02
   0.134E+02 0.109E+02 -.148E+03   -.186E+02 -.117E+02 0.173E+03   0.418E+01 0.637E+00 -.202E+02
   0.781E+00 -.148E+02 0.151E+03   0.433E+01 0.155E+02 -.176E+03   -.414E+01 -.604E+00 0.202E+02
   -.926E+01 -.868E+01 0.145E+03   0.142E+02 0.958E+01 -.170E+03   -.399E+01 -.720E+00 0.202E+02
   -.137E+02 -.274E+01 0.148E+03   0.192E+02 0.343E+01 -.173E+03   -.447E+01 -.550E+00 0.202E+02
   -.132E+02 -.920E+01 0.150E+03   0.187E+02 0.995E+01 -.175E+03   -.446E+01 -.597E+00 0.203E+02
   -.246E+02 -.198E+02 0.151E+03   0.287E+02 0.206E+02 -.176E+03   -.330E+01 -.675E+00 0.202E+02
   -.121E+02 -.798E+01 0.144E+03   0.170E+02 0.875E+01 -.169E+03   -.400E+01 -.625E+00 0.201E+02
   -.119E+02 -.648E+01 0.148E+03   0.170E+02 0.718E+01 -.172E+03   -.410E+01 -.561E+00 0.201E+02
   -.130E+02 -.963E+01 0.146E+03   0.181E+02 0.103E+02 -.171E+03   -.417E+01 -.551E+00 0.201E+02
   -.106E+03 0.389E+02 -.538E+01   0.126E+03 -.453E+02 0.885E+01   -.162E+02 0.523E+01 -.280E+01
   -.106E+03 0.400E+02 -.949E+01   0.126E+03 -.465E+02 0.130E+02   -.162E+02 0.534E+01 -.280E+01
   -.714E+02 0.119E+03 0.405E+02   0.935E+02 -.125E+03 -.368E+02   -.180E+02 0.479E+01 -.308E+01
   -.109E+03 0.439E+02 -.649E+01   0.129E+03 -.508E+02 0.101E+02   -.162E+02 0.560E+01 -.293E+01
   -.108E+03 0.419E+02 -.443E+01   0.128E+03 -.484E+02 0.771E+01   -.163E+02 0.530E+01 -.265E+01
   -.108E+03 0.428E+02 -.824E+01   0.129E+03 -.494E+02 0.117E+02   -.163E+02 0.541E+01 -.276E+01
   -.110E+03 0.454E+02 -.488E+01   0.130E+03 -.523E+02 0.820E+01   -.167E+02 0.565E+01 -.268E+01
   -.107E+03 0.433E+02 -.672E+01   0.127E+03 -.499E+02 0.997E+01   -.163E+02 0.542E+01 -.263E+01
   0.115E+03 -.453E+02 0.223E+02   -.135E+03 0.515E+02 -.257E+02   0.162E+02 -.502E+01 0.279E+01
   0.109E+03 -.353E+02 0.395E+01   -.129E+03 0.415E+02 -.741E+01   0.161E+02 -.502E+01 0.279E+01
   0.108E+03 -.398E+02 0.684E+01   -.128E+03 0.464E+02 -.101E+02   0.163E+02 -.535E+01 0.264E+01
   0.108E+03 -.428E+02 0.531E+01   -.128E+03 0.491E+02 -.876E+01   0.162E+02 -.514E+01 0.278E+01
   0.106E+03 -.455E+02 0.918E+01   -.126E+03 0.521E+02 -.126E+02   0.163E+02 -.542E+01 0.272E+01
   0.104E+03 -.396E+02 0.156E+01   -.124E+03 0.464E+02 -.529E+01   0.161E+02 -.552E+01 0.301E+01
   0.107E+03 -.407E+02 0.567E+01   -.128E+03 0.473E+02 -.896E+01   0.163E+02 -.531E+01 0.265E+01
   0.106E+03 -.468E+02 0.504E+01   -.126E+03 0.533E+02 -.861E+01   0.162E+02 -.535E+01 0.288E+01
   -.680E+02 -.578E+02 0.737E+02   0.822E+02 0.640E+02 -.872E+02   -.114E+02 -.504E+01 0.110E+02
   -.729E+02 -.483E+02 0.729E+02   0.867E+02 0.549E+02 -.865E+02   -.112E+02 -.531E+01 0.110E+02
   -.715E+02 -.340E+02 0.711E+02   0.852E+02 0.411E+02 -.847E+02   -.111E+02 -.572E+01 0.110E+02
   -.750E+02 -.484E+02 0.794E+02   0.887E+02 0.551E+02 -.929E+02   -.111E+02 -.548E+01 0.109E+02
   -.761E+02 -.523E+02 0.739E+02   0.897E+02 0.587E+02 -.872E+02   -.110E+02 -.517E+01 0.108E+02
   -.748E+02 -.465E+02 0.742E+02   0.887E+02 0.530E+02 -.878E+02   -.112E+02 -.532E+01 0.111E+02
   -.733E+02 -.444E+02 0.732E+02   0.872E+02 0.509E+02 -.865E+02   -.113E+02 -.526E+01 0.108E+02
   -.733E+02 -.486E+02 0.763E+02   0.871E+02 0.553E+02 -.897E+02   -.112E+02 -.544E+01 0.109E+02
   0.763E+02 0.457E+02 -.733E+02   -.903E+02 -.521E+02 0.870E+02   0.113E+02 0.523E+01 -.111E+02
   0.877E+02 0.477E+02 -.762E+02   -.101E+03 -.543E+02 0.887E+02   0.111E+02 0.535E+01 -.102E+02
   0.734E+02 0.512E+02 -.722E+02   -.873E+02 -.579E+02 0.856E+02   0.112E+02 0.542E+01 -.109E+02
   0.729E+02 0.500E+02 -.746E+02   -.866E+02 -.569E+02 0.882E+02   0.111E+02 0.558E+01 -.110E+02
   0.732E+02 0.466E+02 -.752E+02   -.871E+02 -.532E+02 0.887E+02   0.112E+02 0.534E+01 -.110E+02
   0.616E+02 0.439E+02 -.809E+02   -.761E+02 -.501E+02 0.945E+02   0.117E+02 0.505E+01 -.110E+02
   0.738E+02 0.484E+02 -.741E+02   -.877E+02 -.549E+02 0.876E+02   0.112E+02 0.526E+01 -.109E+02
   0.742E+02 0.474E+02 -.755E+02   -.881E+02 -.540E+02 0.890E+02   0.112E+02 0.537E+01 -.110E+02
   -.280E+02 -.227E+02 -.113E+02   0.275E+02 0.220E+02 0.107E+02   0.544E+00 0.770E+00 0.665E+00
 -----------------------------------------------------------------------------------------------
   0.619E+00 -.192E+01 0.294E+01   0.327E-12 0.298E-12 -.385E-12   -.683E+00 0.158E+01 -.263E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59720      2.65504      4.96836        -0.002860     -0.001283     -0.003414
      1.61365     -1.00617     11.87206        -0.001481      0.000909     -0.001907
      1.80922     10.16013      4.97104        -0.001532      0.001914     -0.003229
     -0.17973      6.50745     11.86794        -0.003185      0.000968     -0.002832
     10.92941      2.64447      4.97905        -0.003115     -0.001070     -0.002376
      8.94759     -1.00426     11.85452        -0.003454     -0.000666     -0.003225
      9.13280     10.14779      4.98644        -0.002822     -0.000353     -0.001611
      7.14006      6.51377     11.84209        -0.002886     -0.000480     -0.001247
     -0.06098      1.22933      1.89246         0.003713     -0.000211      0.003649
     -2.03788     -2.43964      8.79194         0.004165      0.001094      0.000271
     -1.87339      8.72808      1.89222         0.003587      0.000509      0.002532
     -3.84868      5.09190      8.78413         0.002474      0.000337      0.002631
      7.26111      1.22208      1.91254         0.002273     -0.001557      0.003215
      5.29242     -2.42070      8.78043         0.003050      0.001134      0.001839
      5.46774      8.74006      1.89764         0.002826     -0.000022      0.002133
      3.46983      5.08469      8.78512         0.002507     -0.000851      0.002282
      1.86443     -5.25124     12.33783        -0.000829     -0.000407      0.000742
      2.03405      5.94598      5.46947        -0.000586      0.001261      0.000230
      0.05576      2.29535     12.33826         0.000569      0.001548     -0.000432
     11.19391     -1.59448      5.45834         0.000937      0.000097      0.000244
      9.17675     -5.23513     12.33593        -0.000656     -0.000048      0.000705
      9.36189      5.93506      5.46113        -0.000531     -0.001455      0.000839
      7.38126      2.28288     12.34230        -0.000033     -0.001221     -0.000198
     -0.29923      5.44979      1.41968        -0.000747      0.000374     -0.002124
     -2.27960      1.81250      8.29621        -0.000540      0.001048     -0.001029
     -2.11735     12.96144      1.40493         0.000223      0.000442      0.000180
     -4.09259      9.29657      8.30134         0.000065      0.000413     -0.000938
      7.02028      5.44449      1.42642         0.000704     -0.000909     -0.000776
      5.03896      1.78481      8.30452        -0.000108     -0.001097     -0.001891
      5.22815     12.96273      1.41711        -0.000800     -0.001206      0.000654
      3.23111      9.33141      8.28696        -0.000122     -0.000888     -0.000392
      3.82998      5.40598      1.16543        -0.003249      0.001523      0.001103
      1.83692      1.75967      8.06720        -0.000972      0.002445     -0.000897
      2.02629     12.90948      1.17668        -0.005578      0.003444      0.000668
      0.03026      9.29096      8.02925        -0.001091      0.002533     -0.000137
     11.15635      5.39162      1.17468        -0.000624      0.001048      0.005901
      9.18531      1.74479      8.06198        -0.002219     -0.000755     -0.000179
      9.34914     12.91579      1.16382        -0.001658      0.000465      0.002435
      7.36574      9.24852      8.06408        -0.002120     -0.000250     -0.000140
     -0.27509     -1.52121      5.71583         0.005511      0.000711     -0.001834
     -2.27881     -5.16737     12.56368         0.003025     -0.000620      0.000735
     -2.09723      5.98399      5.70706         0.003519     -0.007671     -0.003662
     -4.07449      2.34032     12.58284         0.001620     -0.001146      0.001082
      7.11148     -1.53913      5.71563        -0.004374     -0.001410     -0.001180
      5.05081     -5.18510     12.58979         0.004639     -0.000137      0.000907
      5.22668      5.98748      5.71419         0.001590     -0.002449     -0.001138
      3.24887      2.34336     12.58299         0.002132     -0.001403     -0.006745
      3.77660      2.43319      1.04494        -0.001435     -0.001896      0.002889
      1.75206     -1.21626      8.02824         0.000325      0.001454     -0.001538
      1.97555      9.92987      1.07471        -0.000972     -0.000907      0.001131
     -0.02103      6.30257      7.95612         0.001081      0.002181      0.002190
     11.10423      2.40620      1.07823        -0.002445     -0.001242      0.000791
      9.17312     -1.23859      7.96886        -0.001430      0.001377     -0.001935
      9.30057      9.92900      1.07466         0.001604     -0.001425      0.002030
      7.31520      6.26964      7.95629        -0.000306     -0.001566     -0.000467
     -0.23055      1.46045      5.80767        -0.001640      0.002427      0.003716
     -2.22287     -2.18689     12.67654         0.000092      0.000951     -0.001592
     -2.06163      8.96439      5.79558         0.002557     -0.000425      0.004571
     -4.02643      5.31770     12.68480         0.000145      0.003385     -0.000875
      7.08962      1.44673      5.81676         0.001091     -0.001758     -0.000297
      5.10050     -2.20101     12.69076         0.000046      0.000256     -0.002727
      5.29000      8.97326      5.80487         0.000425     -0.002701     -0.003276
      3.29625      5.32819     12.67429         0.006873      0.002072     -0.007256
      3.62395     -0.17928      2.70047        -0.000182      0.001320      0.003303
      1.63198     -3.84960      9.62983        -0.005666      0.004872      0.002358
      1.83138      7.32089      2.74300        -0.000899      0.001431     -0.000462
     -0.15365      3.69562      9.62234        -0.001328      0.000958     -0.001569
     10.95703     -0.20393      2.74386         0.000474      0.001087      0.001298
      8.97540     -3.85182      9.62362        -0.001155     -0.000286     -0.001603
      9.15605      7.31669      2.74312         0.001134     -0.000767      0.001721
      7.17280      3.65813      9.62493        -0.006474     -0.009195     -0.001493
     -0.09195      4.06854      4.13937        -0.000734      0.000417      0.000048
     -2.07586      0.42445     11.01139        -0.011566      0.006680      0.000088
     -1.92515     11.55242      4.11720         0.008676      0.004975      0.003666
     -3.87968      7.92793     11.01750        -0.000707     -0.001118     -0.000139
      7.22471      4.06163      4.14674         0.003860     -0.001575      0.005949
      5.24843      0.41143     11.02488         0.010900     -0.009837     -0.008928
      5.48968     11.57405      4.12523         0.001291     -0.001828      0.003549
      3.44549      7.93761     11.00623        -0.001789      0.000290     -0.000301
     -1.79432     -1.97882      5.84326        -0.000548     -0.000843     -0.002879
     -3.80221     -5.61854     12.70487        -0.001050      0.000108     -0.001574
     -3.62301      5.53926      5.84309        -0.000108     -0.000144      0.002357
     -5.60056      1.89694     12.72045        -0.000408     -0.001470     -0.000956
      5.61173     -2.05468      5.87516         0.004841      0.000163     -0.000595
      3.52853     -5.64168     12.72735        -0.001385     -0.001513     -0.001424
      3.69929      5.54865      5.85564        -0.000562      0.000101     -0.000694
      1.72245      1.89999     12.71861         0.000226     -0.000870     -0.000245
      5.35718      5.84738      1.03391         0.001245      0.001635      0.000504
      3.37065      2.17307      7.93067        -0.000748      0.002731      0.001199
      3.55539     13.34514      1.04611         0.002696      0.001433     -0.000936
      1.56267      9.71568      7.89530         0.000485      0.000291      0.000526
     12.68240      5.83793      1.03960        -0.000976      0.000628     -0.001465
     10.70457      2.20923      7.91228         0.000765      0.001243      0.000339
     10.87237     13.36573      1.01772        -0.001281     -0.000640      0.000690
      8.89134      9.69252      7.92791         0.002621      0.000830     -0.000789
      3.90143      1.37499      2.26362        -0.000889      0.003894     -0.000224
      1.82695     -2.25827      9.26837        -0.002072     -0.000702      0.004877
      2.09857      8.88539      2.31259         0.001115      0.000748     -0.000830
      0.09592      5.26832      9.20618         0.000070      0.004364      0.001493
     11.22315      1.36355      2.31941        -0.000439     -0.001076      0.000020
      9.28032     -2.29025      9.20248         0.002698     -0.003328      0.000837
      9.41747      8.88311      2.31315         0.000281      0.000761      0.001493
      7.44348      5.22044      9.18979         0.000102      0.002645      0.000604
     -0.34733      2.50107      4.56565         0.000221      0.001569     -0.002897
     -2.34463     -1.14032     11.44007         0.000276     -0.000039     -0.002050
     -2.22635      9.99519      4.54790         0.000024     -0.001470      0.000165
     -4.16109      6.36801     11.45328        -0.002197      0.000045     -0.002067
      6.96649      2.49539      4.57993         0.001185     -0.000777     -0.001829
      4.97516     -1.15213     11.45615        -0.003005     -0.000044     -0.000857
      5.19387     10.01552      4.56094         0.002111     -0.001296     -0.001118
      3.17894      6.36990     11.43122        -0.000396     -0.001659      0.001353
      5.04000      2.35787      0.09297         0.002109      0.000809     -0.000588
      3.05515     -1.31975      7.12886         0.000121      0.000169      0.004566
      3.23548      9.85887      0.11206         0.003139      0.000633     -0.001044
      1.24089      6.21755      6.99715         0.000586      0.003750      0.001421
     12.36235      2.32027      0.11403         0.002334      0.000585     -0.000977
     10.42450     -1.32867      6.99836         0.006131     -0.000197      0.000528
     10.56056      9.84367      0.11421         0.002837     -0.000504      0.000916
      8.57116      6.19864      6.98968         0.002084     -0.001598      0.003201
     -1.49216      1.54544      6.76621        -0.002894      0.001600     -0.001068
     -3.47699     -2.11108     13.64649        -0.002684     -0.000818     -0.003090
     -3.31247      9.02985      6.76890        -0.003766     -0.001407      0.000705
     -5.28874      5.37967     13.64270        -0.002139     -0.001189     -0.000801
      5.82573      1.51733      6.77377        -0.000696     -0.003506     -0.000661
      3.84628     -2.12406     13.65898        -0.004468     -0.001166      0.002225
      4.02435      9.06692      6.75769        -0.001100     -0.001189      0.000271
      2.03569      5.41193     13.63476        -0.003067     -0.003823      0.000879
      4.85738     -1.07408      2.12164         0.001663     -0.002302     -0.000479
      2.87527     -4.67210      8.96468         0.001766      0.001557      0.002315
      3.05763      6.45055      2.11394         0.004654     -0.004135     -0.002840
      1.08303      2.84544      8.98562        -0.001983      0.003982      0.003342
     12.18241     -1.07479      2.11476         0.001030     -0.003060      0.003426
     10.19525     -4.74401      9.01364         0.000411     -0.004405      0.002033
     10.38289      6.44263      2.11801         0.001482     -0.002005      0.002140
      8.40344      2.77991      9.01363        -0.001370     -0.001387      0.004484
     -1.32500      4.93300      4.76364        -0.004952      0.004785      0.000784
     -3.30616      1.29246     11.63500         0.001885      0.001492     -0.001218
     -3.09604     12.47021      4.77524         0.000256      0.004179     -0.002483
     -5.10227      8.82136     11.62224        -0.000526      0.002028     -0.001296
      5.99553      4.93362      4.77039        -0.002160      0.000933     -0.000249
      4.02336      1.29301     11.64092        -0.004662      0.005445      0.002099
      4.30018     12.48700      4.75132         0.000517     -0.004343     -0.005410
      2.22311      8.80900     11.64021         0.001228     -0.000616     -0.002070
      3.69137     -0.15984      4.30187        -0.000515      0.001312      0.001340
      1.74151     -3.92426     11.22177         0.000300      0.000325      0.002655
      1.92153      7.27432      4.34113        -0.000553      0.001392      0.000621
     -0.06323      3.63268     11.22013        -0.000189      0.002684      0.003681
     11.04731     -0.25912      4.34179        -0.001391      0.000787      0.002470
      9.04391     -3.89697     11.22296        -0.001848     -0.000815      0.003073
      9.24589      7.27003      4.34141        -0.000675     -0.000517      0.001995
      7.25319      3.61725     11.22352        -0.002100     -0.000193      0.001893
     -0.17671      4.11636      2.54060         0.000147      0.000799     -0.003678
     -2.15971      0.47621      9.41362         0.001628      0.000518     -0.001280
     -2.02675     11.62318      2.52277         0.001376     -0.001246     -0.004687
     -3.96003      7.96180      9.41855        -0.000876     -0.001297     -0.000993
      7.13281      4.10963      2.54814         0.000081     -0.000821     -0.004494
      5.16685      0.45371      9.42641        -0.000942      0.000988      0.001476
      5.38846     11.62185      2.52724         0.000760     -0.003381     -0.003724
      3.35168      7.99650      9.40874         0.000581     -0.001671     -0.000199
      3.66942      3.89704      1.74626         0.000214      0.003500     -0.000118
      1.63407      0.26810      8.68587        -0.001046      0.002376     -0.000412
      1.86339     11.40160      1.76203         0.001072      0.000139     -0.001699
     -0.13943      7.78456      8.62110        -0.001446      0.000820      0.001851
     11.00113      3.88163      1.75873        -0.000363      0.001712     -0.000119
      9.06704      0.23427      8.65304         0.000119     -0.000087     -0.000620
      9.19873     11.40646      1.74965         0.000372     -0.000865      0.001261
      7.20870      7.73891      8.64834         0.000959     -0.000029      0.000185
     -0.12242     -0.01391      5.12690         0.000621      0.000012     -0.000904
     -2.12444     -3.65627     11.98111         0.001120      0.002425     -0.000560
     -1.93815      7.49049      5.11713        -0.001107      0.000335     -0.000751
     -3.90993      3.84787     11.99562        -0.001238     -0.001512      0.000336
      7.20402     -0.02461      5.13035         0.004317     -0.003426      0.000670
      5.20197     -3.67464     12.00689        -0.000247     -0.001537     -0.000676
      5.38759      7.49568      5.12802        -0.000011     -0.000589     -0.000242
      3.40403      3.85217     11.99617         0.001068     -0.001155     -0.000658
      1.31260      4.53904      4.73213        -0.000945      0.002013      0.000706
     -0.66956      0.88919     11.60397         0.003273      0.002109      0.001737
     -0.48571     11.95523      4.68268        -0.003035     -0.001147     -0.000760
     -2.46858      8.37705     11.61257        -0.000775     -0.000379      0.000279
      8.63519      4.52867      4.72811         0.000460     -0.000350     -0.000840
      6.65925      0.87191     11.61176        -0.001147     -0.000682      0.000968
      6.90527     12.01866      4.71401        -0.000751      0.000263     -0.000252
      4.85685      8.39564     11.59314         0.001057     -0.000281      0.000498
      2.21950     -0.66388      2.12134        -0.002378     -0.000645     -0.000711
      0.23314     -4.33518      9.03709         0.001049     -0.000964      0.001246
      0.42115      6.85704      2.15777        -0.001466      0.000163     -0.001686
     -1.55764      3.22036      9.03218        -0.000061      0.003111      0.000376
      9.54702     -0.66420      2.15509        -0.001785     -0.004310     -0.001549
      7.56531     -4.29830      9.02144         0.001655     -0.000886     -0.000567
      7.74532      6.85149      2.16086        -0.000748     -0.001225      0.000013
      5.76573      3.19422      9.03311         0.003658      0.003234      0.000505
      1.16702      1.76534      6.58175        -0.001230      0.004375      0.000892
     -0.82037     -1.87782     13.44221        -0.001982      0.002850      0.000427
     -0.66096      9.30362      6.55164        -0.004031     -0.000077      0.001302
     -2.62792      5.63198     13.45563        -0.002024      0.002236      0.001574
      8.48807      1.75461      6.58897         0.001170      0.000563      0.002723
      6.50435     -1.89218     13.45332        -0.001208     -0.000525     -0.000454
      6.68557      9.27204      6.58407         0.000724      0.000983      0.002645
      4.69356      5.63753     13.44466        -0.002794      0.000219      0.001794
      2.37431      2.12424      0.28349        -0.000514     -0.000253     -0.002165
      0.38862     -1.53146      7.20309         0.000978     -0.000336     -0.002500
      0.57686      9.61921      0.30463         0.002611     -0.001466     -0.000423
     -1.41546      5.97156      7.18638        -0.000117      0.000179     -0.002714
      9.70356      2.09785      0.31098        -0.000303     -0.000196     -0.001019
      7.78106     -1.53867      7.19590         0.002631     -0.004592     -0.000159
      7.89985      9.62461      0.30496         0.001898     -0.000555     -0.001375
      5.91243      5.96352      7.19220         0.001057     -0.000826      0.000935
      3.85231     -1.57956      5.47818        -0.000579      0.000540      0.000489
 -----------------------------------------------------------------------------------
    total drift:                               -0.038453     -0.090009     -0.064842


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.01663396 eV

  energy  without entropy=    -2091.01663396  energy(sigma->0) =    -2091.01663396

 d Force = 0.2978451E-04[ 0.121E-04, 0.475E-04]  d Energy = 0.2837324E-04 0.141E-05
 d Force = 0.2128134E+00[ 0.213E+00, 0.213E+00]  d Ewald  = 0.2128131E+00 0.305E-06


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


    POTLOK:  cpu time      2.9323: real time      2.9482


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.155E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0021
 eigenvalue spectrum of G is  5.7625  0.1219  0.1219


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


    WAVPRE:  cpu time      0.0204: real time      0.0713
    FEWALD:  cpu time      0.0135: real time      0.0136
    ORTHCH:  cpu time      0.7302: real time      0.7347
    POTLOK:  cpu time      2.9261: real time      2.9419
    EDDIAG:  cpu time    135.2977: real time    136.1470
    CHARGE:  cpu time      3.5281: real time      3.5471
 writing wavefunctions
     LOOP+:  cpu time   1841.9436: real time   1890.1625


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




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


    POTLOK:  cpu time      0.2284: real time      0.2302
    SETDIJ:  cpu time      2.6978: real time      2.7136
    TRIAL :  cpu time     95.2797: real time     95.8891
    CORREC:  cpu time    109.7353: real time    112.9453
    CHARGE:  cpu time      0.2521: real time      0.2537
    --------------------------------------------
      LOOP:  cpu time    208.2081: real time    212.0471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2681987E-03  (-0.2430758E-03)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9851622 magnetization       3.5548172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.96359106
  -Hartree energ DENC   =    -27098.36860621
  -exchange      EXHF   =      4805.97457397
  -V(xc)+E(xc)   XCENC  =      1971.01231346
  PAW double counting   =    318992.57642771  -318115.23513505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.79006675
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01636485 eV

  energy without entropy =    -2091.01636485  energy(sigma->0) =    -2091.01636485
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2299: real time      0.2315
    SETDIJ:  cpu time      2.7009: real time      2.7158
    TRIAL :  cpu time     95.5189: real time     96.1320
    CORREC:  cpu time     92.7210: real time     93.5613
    CHARGE:  cpu time      0.2582: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    191.4299: real time    192.9137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2433322E-03  (-0.4064242E-04)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853175 magnetization       3.5548106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.96359106
  -Hartree energ DENC   =    -27098.16503734
  -exchange      EXHF   =      4805.97023350
  -V(xc)+E(xc)   XCENC  =      1971.00996100
  PAW double counting   =    318988.08308443  -318110.74274176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.98623604
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01660818 eV

  energy without entropy =    -2091.01660818  energy(sigma->0) =    -2091.01660818
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2290: real time      0.2302
    SETDIJ:  cpu time      2.7058: real time      2.7199
    TRIAL :  cpu time     94.3944: real time    100.4057
    CORREC:  cpu time    104.1230: real time    107.5121
    CHARGE:  cpu time      1.3368: real time      1.3442
    --------------------------------------------
      LOOP:  cpu time    202.8014: real time    212.2269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4064219E-04  (-0.7759626E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9853164 magnetization       3.5548043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.96359106
  -Hartree energ DENC   =    -27098.23165320
  -exchange      EXHF   =      4805.97363377
  -V(xc)+E(xc)   XCENC  =      1971.01186775
  PAW double counting   =    318989.09145373  -318111.75123555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.92484336
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01664882 eV

  energy without entropy =    -2091.01664882  energy(sigma->0) =    -2091.01664882
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2286: real time      0.2299
    SETDIJ:  cpu time      2.6969: real time      2.7110
    TRIAL :  cpu time     90.8592: real time     91.6615
    CORREC:  cpu time    129.1413: real time    135.7362
    CHARGE:  cpu time      3.1899: real time      3.6421
    --------------------------------------------
      LOOP:  cpu time    226.1168: real time    233.9939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7763786E-05  (-0.1757938E-05)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9852784 magnetization       3.5547901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.96359106
  -Hartree energ DENC   =    -27098.24774419
  -exchange      EXHF   =      4805.97331456
  -V(xc)+E(xc)   XCENC  =      1971.01188144
  PAW double counting   =    318989.03893681  -318111.69931700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.90785625
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01665659 eV

  energy without entropy =    -2091.01665659  energy(sigma->0) =    -2091.01665659
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2278: real time      0.2290
    SETDIJ:  cpu time      2.6936: real time      2.7093
    TRIAL :  cpu time     88.0617: real time     89.1473
    CORREC:  cpu time     90.2114: real time     91.1731
    CHARGE:  cpu time      0.2556: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    181.5183: real time    183.5877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1760238E-05  (-0.4810249E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9852774 magnetization       3.5547809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.96359106
  -Hartree energ DENC   =    -27098.24047114
  -exchange      EXHF   =      4805.97244149
  -V(xc)+E(xc)   XCENC  =      1971.01149547
  PAW double counting   =    318988.39316996  -318111.05354484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.91387731
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01665835 eV

  energy without entropy =    -2091.01665835  energy(sigma->0) =    -2091.01665835
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2273: real time      0.2290
    SETDIJ:  cpu time      2.7016: real time      2.7168
    TRIAL :  cpu time     96.2613: real time    100.6020
    CORREC:  cpu time    131.0832: real time    134.9830
    EDDIAG:  cpu time    126.2779: real time    131.8796
    CHARGE:  cpu time      3.3425: real time      3.3606
    --------------------------------------------
      LOOP:  cpu time    359.8947: real time    373.7843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4795802E-06  (-0.1548448E-06)
 number of electron    1125.9999974 magnetization       5.9999984
 augmentation part      141.9852931 magnetization       3.5547786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42420.96359106
  -Hartree energ DENC   =    -27098.23821833
  -exchange      EXHF   =      4805.97248363
  -V(xc)+E(xc)   XCENC  =      1971.01142763
  PAW double counting   =    318988.03259331  -318110.69285404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10840.91603480
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.01665883 eV

  energy without entropy =    -2091.01665883  energy(sigma->0) =    -2091.01665883
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8760


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2246       2  -5.2018       3  -5.1622       4  -5.2144       5  -5.2400
       6  -5.2359       7  -5.1969       8  -5.2353       9  -5.2446      10  -5.2271
      11  -5.2326      12  -5.2178      13  -5.2525      14  -5.1684      15  -5.2292
      16  -5.2401      17 -70.7571      18 -70.8222      19 -70.8193      20 -70.7969
      21 -70.8146      22 -70.8118      23 -70.8051      24 -70.8277      25 -70.8111
      26 -70.8142      27 -70.7969      28 -70.8200      29 -70.8023      30 -70.8326
      31 -70.8397      32 -82.0611      33 -82.0625      34 -82.0789      35 -82.0795
      36 -82.0691      37 -82.0635      38 -82.0497      39 -82.0496      40 -82.0528
      41 -82.0639      42 -82.0536      43 -82.0498      44 -81.9761      45 -82.0594
      46 -82.0660      47 -82.0589      48 -82.0065      49 -82.0025      50 -82.0506
      51 -82.0569      52 -82.0597      53 -82.0203      54 -82.0457      55 -82.0464
      56 -82.0447      57 -82.0628      58 -82.0568      59 -82.0478      60 -82.0574
      61 -82.0451      62 -82.0548      63 -82.0513      64 -81.6996      65 -81.6870
      66 -81.7153      67 -81.7177      68 -81.7112      69 -81.7176      70 -81.7186
      71 -81.7080      72 -81.7139      73 -81.6966      74 -81.7128      75 -81.7191
      76 -81.7231      77 -81.7061      78 -81.7020      79 -81.7126      80 -63.4515
      81 -63.4881      82 -63.4806      83 -63.4789      84 -63.4785      85 -63.4914
      86 -63.4877      87 -63.4794      88 -63.4934      89 -63.4746      90 -63.4946
      91 -63.4769      92 -63.4902      93 -63.4805      94 -63.4772      95 -63.4713
      96 -64.2912      97 -64.2965      98 -64.3076      99 -64.3074     100 -64.3092
     101 -64.3100     102 -64.3074     103 -64.3097     104 -64.3063     105 -64.3040
     106 -64.3323     107 -64.3115     108 -64.3115     109 -64.3014     110 -64.3180
     111 -64.3105     112 -63.3800     113 -63.4384     114 -63.3942     115 -63.3950
     116 -63.4035     117 -63.3929     118 -63.3823     119 -63.3939     120 -63.3896
     121 -63.4048     122 -63.3935     123 -63.3860     124 -63.3909     125 -63.3853
     126 -63.3893     127 -63.3954     128 -64.2298     129 -64.2037     130 -64.2056
     131 -64.2035     132 -64.1908     133 -64.1924     134 -64.2047     135 -64.1970
     136 -64.1997     137 -64.1850     138 -64.2303     139 -64.2100     140 -64.2049
     141 -64.1954     142 -64.1788     143 -64.1941     144 -63.2909     145 -63.1377
     146 -63.1720     147 -63.1793     148 -63.1719     149 -63.1639     150 -63.1716
     151 -63.1652     152 -63.1781     153 -63.1573     154 -63.2030     155 -63.1709
     156 -63.1762     157 -63.1559     158 -63.1799     159 -63.1689     160 -64.1954
     161 -64.2139     162 -64.1985     163 -64.1913     164 -64.2041     165 -64.2012
     166 -64.1835     167 -64.1936     168 -64.1959     169 -64.2039     170 -64.1929
     171 -64.1918     172 -64.1949     173 -64.1924     174 -64.1977     175 -64.1968
     176 -63.1651     177 -63.1526     178 -63.2894     179 -63.1750     180 -63.1660
     181 -63.1583     182 -63.1607     183 -63.1617     184 -63.2010     185 -63.1597
     186 -63.1674     187 -63.1660     188 -63.1614     189 -63.1694     190 -63.1638
     191 -63.1570     192 -64.2763     193 -64.2927     194 -64.2752     195 -64.2919
     196 -64.2878     197 -64.2724     198 -64.2765     199 -64.2757     200 -64.2801
     201 -64.2992     202 -64.2773     203 -64.2716     204 -64.2808     205 -64.2513
     206 -64.2725     207 -64.2788     208 -41.9941



 E-fermi :  -1.5661     XC(G=0):  -6.3794     alpha+bet : -9.1601

 Fermi energy:         5.8892515996

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7475      1.00000
      2     -23.7213      1.00000
      3     -23.7150      1.00000
      4     -23.7106      1.00000
      5     -23.5928      1.00000
      6     -23.5885      1.00000
      7     -23.5756      1.00000
      8     -23.5725      1.00000
      9     -23.3416      1.00000
     10     -23.3150      1.00000
     11     -23.3052      1.00000
     12     -23.2916      1.00000
     13     -23.2872      1.00000
     14     -23.2709      1.00000
     15     -23.2569      1.00000
     16     -23.2398      1.00000
     17     -23.0550      1.00000
     18     -23.0332      1.00000
     19     -23.0188      1.00000
     20     -23.0026      1.00000
     21     -22.9940      1.00000
     22     -22.9901      1.00000
     23     -22.9771      1.00000
     24     -22.9767      1.00000
     25     -22.9714      1.00000
     26     -22.9675      1.00000
     27     -22.9519      1.00000
     28     -22.9473      1.00000
     29     -22.6124      1.00000
     30     -22.5820      1.00000
     31     -22.5661      1.00000
     32     -22.5490      1.00000
     33     -22.4431      1.00000
     34     -22.3789      1.00000
     35     -22.3624      1.00000
     36     -22.3526      1.00000
     37     -22.3514      1.00000
     38     -22.3348      1.00000
     39     -22.3210      1.00000
     40     -22.3133      1.00000
     41     -22.3075      1.00000
     42     -22.2995      1.00000
     43     -22.2888      1.00000
     44     -22.2757      1.00000
     45     -21.8615      1.00000
     46     -21.8560      1.00000
     47     -21.8512      1.00000
     48     -21.8495      1.00000
     49     -21.8462      1.00000
     50     -21.8423      1.00000
     51     -21.8419      1.00000
     52     -21.8411      1.00000
     53     -21.8389      1.00000
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    644       9.9298      0.00000
    645       9.9475      0.00000
    646      10.0089      0.00000
    647      10.0482      0.00000
    648      10.0637      0.00000
    649      10.0830      0.00000
    650      10.0900      0.00000
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    652      10.1538      0.00000
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    655      10.2088      0.00000
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    658      10.2841      0.00000
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    660      10.3081      0.00000
    661      10.3173      0.00000
    662      10.3187      0.00000
    663      10.3254      0.00000
    664      10.3403      0.00000
    665      10.3654      0.00000
    666      10.3829      0.00000
    667      10.4645      0.00000
    668      10.4801      0.00000
    669      10.5042      0.00000
    670      10.5108      0.00000
    671      10.5181      0.00000
    672      10.5249      0.00000
    673      10.5316      0.00000
    674      10.5514      0.00000
    675      10.5697      0.00000
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    677      10.6100      0.00000
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    693      10.9237      0.00000
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    695      10.9731      0.00000
    696      10.9778      0.00000
    697      10.9898      0.00000
    698      11.0124      0.00000
    699      11.0976      0.00000
    700      11.1432      0.00000
    701      11.1570      0.00000
    702      11.1627      0.00000
    703      11.1693      0.00000
    704      11.1834      0.00000
    705      11.1954      0.00000
    706      11.2063      0.00000
    707      11.2415      0.00000
    708      11.2585      0.00000
    709      11.3126      0.00000
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    719      11.4954      0.00000
    720      11.4979      0.00000
    721      11.5136      0.00000
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    723      11.5764      0.00000
    724      11.6051      0.00000
    725      11.6123      0.00000
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    727      11.6409      0.00000
    728      11.6580      0.00000
    729      11.7242      0.00000
    730      11.7371      0.00000
    731      11.7863      0.00000
    732      11.7963      0.00000
    733      11.8215      0.00000
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    735      11.8406      0.00000
    736      11.8605      0.00000
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    738      11.8802      0.00000
    739      11.8948      0.00000
    740      11.9082      0.00000
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    745      12.0071      0.00000
    746      12.0199      0.00000
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    750      12.0806      0.00000
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    765      12.4041      0.00000
    766      12.4600      0.00000
    767      12.5261      0.00000
    768      12.5504      0.00000
 Fermi energy:        -1.5660749978

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7392      1.00000
      2     -23.7128      1.00000
      3     -23.7054      1.00000
      4     -23.7036      1.00000
      5     -23.5865      1.00000
      6     -23.5788      1.00000
      7     -23.5675      1.00000
      8     -23.5648      1.00000
      9     -23.3319      1.00000
     10     -23.3061      1.00000
     11     -23.2941      1.00000
     12     -23.2839      1.00000
     13     -23.2774      1.00000
     14     -23.2611      1.00000
     15     -23.2483      1.00000
     16     -23.2314      1.00000
     17     -23.0433      1.00000
     18     -23.0244      1.00000
     19     -23.0061      1.00000
     20     -22.9956      1.00000
     21     -22.9871      1.00000
     22     -22.9812      1.00000
     23     -22.9700      1.00000
     24     -22.9679      1.00000
     25     -22.9635      1.00000
     26     -22.9569      1.00000
     27     -22.9433      1.00000
     28     -22.9386      1.00000
     29     -22.6006      1.00000
     30     -22.5720      1.00000
     31     -22.5527      1.00000
     32     -22.5412      1.00000
     33     -22.4325      1.00000
     34     -22.3695      1.00000
     35     -22.3500      1.00000
     36     -22.3451      1.00000
     37     -22.3407      1.00000
     38     -22.3249      1.00000
     39     -22.3109      1.00000
     40     -22.3034      1.00000
     41     -22.2992      1.00000
     42     -22.2899      1.00000
     43     -22.2793      1.00000
     44     -22.2669      1.00000
     45     -21.8522      1.00000
     46     -21.8480      1.00000
     47     -21.8423      1.00000
     48     -21.8412      1.00000
     49     -21.8392      1.00000
     50     -21.8353      1.00000
     51     -21.8352      1.00000
     52     -21.8344      1.00000
     53     -21.8324      1.00000
     54     -21.8314      1.00000
     55     -21.8308      1.00000
     56     -21.8304      1.00000
     57     -21.8275      1.00000
     58     -21.8233      1.00000
     59     -21.8231      1.00000
     60     -21.8213      1.00000
     61     -21.8183      1.00000
     62     -21.8163      1.00000
     63     -21.8106      1.00000
     64     -21.8063      1.00000
     65     -21.7250      1.00000
     66     -21.5403      1.00000
     67     -21.5143      1.00000
     68     -21.4931      1.00000
     69     -21.4873      1.00000
     70     -21.4699      1.00000
     71     -21.4189      1.00000
     72     -21.4101      1.00000
     73     -21.4009      1.00000
     74     -21.3825      1.00000
     75     -21.3770      1.00000
     76     -21.3690      1.00000
     77     -21.3635      1.00000
     78     -21.3596      1.00000
     79     -21.3531      1.00000
     80     -21.2551      1.00000
     81     -21.2115      1.00000
     82     -21.1494      1.00000
     83     -21.1289      1.00000
     84     -21.1244      1.00000
     85     -21.1011      1.00000
     86     -21.0858      1.00000
     87     -21.0775      1.00000
     88     -21.0728      1.00000
     89     -21.0686      1.00000
     90     -21.0554      1.00000
     91     -21.0254      1.00000
     92     -21.0225      1.00000
     93     -21.0193      1.00000
     94     -21.0041      1.00000
     95     -21.0015      1.00000
     96     -20.9944      1.00000
     97     -20.9892      1.00000
     98     -20.9779      1.00000
     99     -20.9767      1.00000
    100     -20.9671      1.00000
    101     -20.9604      1.00000
    102     -20.9581      1.00000
    103     -20.9543      1.00000
    104     -20.9533      1.00000
    105     -20.9490      1.00000
    106     -20.9434      1.00000
    107     -20.9283      1.00000
    108     -20.9149      1.00000
    109     -20.9108      1.00000
    110     -20.8967      1.00000
    111     -20.8773      1.00000
    112     -20.7762      1.00000
    113     -20.7681      1.00000
    114     -20.7635      1.00000
    115     -20.7594      1.00000
    116     -20.7544      1.00000
    117     -20.7516      1.00000
    118     -20.7462      1.00000
    119     -20.7263      1.00000
    120     -20.5934      1.00000
    121     -20.5921      1.00000
    122     -20.5907      1.00000
    123     -20.5884      1.00000
    124     -20.5844      1.00000
    125     -20.5839      1.00000
    126     -20.5801      1.00000
    127     -20.5571      1.00000
    128     -20.4422      1.00000
    129     -13.5315      1.00000
    130     -13.5227      1.00000
    131     -13.5205      1.00000
    132     -13.5157      1.00000
    133     -13.5152      1.00000
    134     -13.5124      1.00000
    135     -13.5118      1.00000
    136     -13.5083      1.00000
    137     -13.5059      1.00000
    138     -13.5043      1.00000
    139     -13.5008      1.00000
    140     -13.4996      1.00000
    141     -13.4985      1.00000
    142     -13.4931      1.00000
    143     -13.4923      1.00000
    144     -13.4916      1.00000
    145     -13.4896      1.00000
    146     -13.4857      1.00000
    147     -13.4833      1.00000
    148     -13.4819      1.00000
    149     -13.4805      1.00000
    150     -13.4801      1.00000
    151     -13.4759      1.00000
    152     -13.4756      1.00000
    153     -13.4705      1.00000
    154     -13.4688      1.00000
    155     -13.4554      1.00000
    156     -13.4550      1.00000
    157     -13.4520      1.00000
    158     -13.4502      1.00000
    159     -13.4489      1.00000
    160     -13.4456      1.00000
    161     -13.4446      1.00000
    162     -13.4433      1.00000
    163     -13.4406      1.00000
    164     -13.4368      1.00000
    165     -13.4349      1.00000
    166     -13.4338      1.00000
    167     -13.4316      1.00000
    168     -13.4278      1.00000
    169     -13.4240      1.00000
    170     -13.4233      1.00000
    171     -13.4199      1.00000
    172     -13.4163      1.00000
    173     -13.4092      1.00000
    174     -13.4000      1.00000
    175     -13.3786      1.00000
    176     -13.3687      1.00000
    177     -11.5513      1.00000
    178     -11.4388      1.00000
    179     -11.3719      1.00000
    180     -11.3350      1.00000
    181     -10.9531      1.00000
    182     -10.9409      1.00000
    183     -10.8238      1.00000
    184     -10.8217      1.00000
    185     -10.7841      1.00000
    186     -10.7162      1.00000
    187     -10.7111      1.00000
    188     -10.6766      1.00000
    189     -10.6651      1.00000
    190     -10.5984      1.00000
    191     -10.5547      1.00000
    192     -10.4971      1.00000
    193     -10.1563      1.00000
    194     -10.1301      1.00000
    195     -10.0859      1.00000
    196     -10.0625      1.00000
    197     -10.0368      1.00000
    198      -9.9936      1.00000
    199      -9.9448      1.00000
    200      -9.9073      1.00000
    201      -9.8405      1.00000
    202      -9.8181      1.00000
    203      -9.7785      1.00000
    204      -9.7724      1.00000
    205      -9.2269      1.00000
    206      -9.0573      1.00000
    207      -8.9219      1.00000
    208      -8.9137      1.00000
    209      -8.9112      1.00000
    210      -8.8643      1.00000
    211      -8.8576      1.00000
    212      -8.8553      1.00000
    213      -8.8377      1.00000
    214      -8.7898      1.00000
    215      -8.7545      1.00000
    216      -8.6469      1.00000
    217      -8.6053      1.00000
    218      -8.4460      1.00000
    219      -8.4090      1.00000
    220      -8.3771      1.00000
    221      -8.2130      1.00000
    222      -8.1766      1.00000
    223      -8.0736      1.00000
    224      -8.0122      1.00000
    225      -7.9927      1.00000
    226      -7.9877      1.00000
    227      -7.9764      1.00000
    228      -7.9632      1.00000
    229      -7.9553      1.00000
    230      -7.9525      1.00000
    231      -7.9378      1.00000
    232      -7.9062      1.00000
    233      -7.8674      1.00000
    234      -7.8489      1.00000
    235      -7.8419      1.00000
    236      -7.8247      1.00000
    237      -7.8050      1.00000
    238      -7.7833      1.00000
    239      -7.7490      1.00000
    240      -7.7148      1.00000
    241      -7.7107      1.00000
    242      -7.7060      1.00000
    243      -7.6343      1.00000
    244      -7.5809      1.00000
    245      -7.5602      1.00000
    246      -7.5468      1.00000
    247      -7.5305      1.00000
    248      -7.4969      1.00000
    249      -7.4887      1.00000
    250      -7.4409      1.00000
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    252      -7.4027      1.00000
    253      -7.3760      1.00000
    254      -7.3717      1.00000
    255      -7.3279      1.00000
    256      -6.9793      1.00000
    257      -6.8334      1.00000
    258      -6.8280      1.00000
    259      -6.8153      1.00000
    260      -6.8040      1.00000
    261      -6.7968      1.00000
    262      -6.7755      1.00000
    263      -6.7695      1.00000
    264      -6.7649      1.00000
    265      -6.7523      1.00000
    266      -6.7463      1.00000
    267      -6.7096      1.00000
    268      -6.6695      1.00000
    269      -6.6466      1.00000
    270      -6.6160      1.00000
    271      -6.6053      1.00000
    272      -6.6013      1.00000
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    274      -6.5588      1.00000
    275      -6.5169      1.00000
    276      -6.4990      1.00000
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    280      -6.4237      1.00000
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    289      -6.2662      1.00000
    290      -6.2522      1.00000
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    293      -6.1777      1.00000
    294      -6.1748      1.00000
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    300      -6.0872      1.00000
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    304      -5.9503      1.00000
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    315      -5.4559      1.00000
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    463      -3.2260      1.00000
    464      -3.2115      1.00000
    465      -3.1806      1.00000
    466      -3.1795      1.00000
    467      -3.1719      1.00000
    468      -3.1592      1.00000
    469      -3.1317      1.00000
    470      -3.1116      1.00000
    471      -3.0997      1.00000
    472      -3.0911      1.00000
    473      -3.0880      1.00000
    474      -3.0791      1.00000
    475      -3.0691      1.00000
    476      -3.0605      1.00000
    477      -3.0553      1.00000
    478      -3.0512      1.00000
    479      -3.0482      1.00000
    480      -3.0339      1.00000
    481      -3.0308      1.00000
    482      -3.0039      1.00000
    483      -2.9944      1.00000
    484      -2.9758      1.00000
    485      -2.9679      1.00000
    486      -2.9353      1.00000
    487      -2.9122      1.00000
    488      -2.9030      1.00000
    489      -2.8966      1.00000
    490      -2.8873      1.00000
    491      -2.8827      1.00000
    492      -2.8731      1.00000
    493      -2.8660      1.00000
    494      -2.8635      1.00000
    495      -2.8525      1.00000
    496      -2.8354      1.00000
    497      -2.8275      1.00000
    498      -2.8071      1.00000
    499      -2.8015      1.00000
    500      -2.7786      1.00000
    501      -2.7616      1.00000
    502      -2.7500      1.00000
    503      -2.7488      1.00000
    504      -2.7408      1.00000
    505      -2.7368      1.00000
    506      -2.7316      1.00000
    507      -2.7242      1.00000
    508      -2.7170      1.00000
    509      -2.6996      1.00000
    510      -2.6927      1.00000
    511      -2.6776      1.00000
    512      -2.6538      1.00000
    513      -2.6226      1.00000
    514      -2.6005      1.00000
    515      -2.5988      1.00000
    516      -2.5819      1.00000
    517      -2.5750      1.00000
    518      -2.5683      1.00000
    519      -2.5604      1.00000
    520      -2.5450      1.00000
    521      -2.5268      1.00000
    522      -2.5219      1.00000
    523      -2.4989      1.00000
    524      -2.4981      1.00000
    525      -2.4898      1.00000
    526      -2.4844      1.00000
    527      -2.4626      1.00000
    528      -2.4585      1.00000
    529      -2.4554      1.00000
    530      -2.4348      1.00000
    531      -2.4167      1.00000
    532      -2.3983      1.00000
    533      -2.3929      1.00000
    534      -2.3809      1.00000
    535      -2.3634      1.00000
    536      -2.3585      1.00000
    537      -2.3103      1.00000
    538      -2.2691      1.00000
    539      -2.2457      1.00000
    540      -2.2264      1.00000
    541      -2.1918      1.00000
    542      -2.1718      1.00000
    543      -2.1492      1.00000
    544      -2.1225      1.00000
    545      -2.0749      1.00000
    546      -2.0611      1.00000
    547      -2.0310      1.00000
    548      -1.9988      1.00000
    549      -1.9929      1.00000
    550      -1.9635      1.00000
    551      -1.9599      1.00000
    552      -1.9527      1.00000
    553      -1.9481      1.00000
    554      -1.9386      1.00000
    555      -1.9331      1.00000
    556      -1.9023      1.00000
    557      -1.8902      1.00000
    558      -1.8634      1.00000
    559      -1.8436      1.00000
    560      -1.8102      1.00000
    561       4.6450      0.00000
    562       4.7174      0.00000
    563       5.0789      0.00000
    564       5.1855      0.00000
    565       5.2039      0.00000
    566       5.7946      0.00000
    567       7.0667      0.00000
    568       7.0764      0.00000
    569       7.1272      0.00000
    570       7.1397      0.00000
    571       7.1521      0.00000
    572       7.2186      0.00000
    573       7.2827      0.00000
    574       7.3625      0.00000
    575       7.3892      0.00000
    576       7.4861      0.00000
    577       7.5072      0.00000
    578       7.5144      0.00000
    579       7.8694      0.00000
    580       8.2637      0.00000
    581       8.3241      0.00000
    582       8.3338      0.00000
    583       8.3532      0.00000
    584       8.3681      0.00000
    585       8.4024      0.00000
    586       8.4188      0.00000
    587       8.5022      0.00000
    588       8.5256      0.00000
    589       8.5293      0.00000
    590       8.5963      0.00000
    591       8.6334      0.00000
    592       8.7469      0.00000
    593       8.8248      0.00000
    594       8.8310      0.00000
    595       8.8385      0.00000
    596       8.9419      0.00000
    597       8.9799      0.00000
    598       9.0510      0.00000
    599       9.0623      0.00000
    600       9.1245      0.00000
    601       9.1512      0.00000
    602       9.1691      0.00000
    603       9.1891      0.00000
    604       9.2101      0.00000
    605       9.2279      0.00000
    606       9.2378      0.00000
    607       9.2474      0.00000
    608       9.2562      0.00000
    609       9.3096      0.00000
    610       9.3263      0.00000
    611       9.3407      0.00000
    612       9.3598      0.00000
    613       9.3693      0.00000
    614       9.3792      0.00000
    615       9.3886      0.00000
    616       9.4046      0.00000
    617       9.4334      0.00000
    618       9.4652      0.00000
    619       9.4693      0.00000
    620       9.5049      0.00000
    621       9.5450      0.00000
    622       9.5780      0.00000
    623       9.5972      0.00000
    624       9.6128      0.00000
    625       9.6422      0.00000
    626       9.6528      0.00000
    627       9.6808      0.00000
    628       9.6857      0.00000
    629       9.7055      0.00000
    630       9.7344      0.00000
    631       9.7415      0.00000
    632       9.7587      0.00000
    633       9.7601      0.00000
    634       9.7699      0.00000
    635       9.7731      0.00000
    636       9.7834      0.00000
    637       9.7993      0.00000
    638       9.8208      0.00000
    639       9.8369      0.00000
    640       9.8572      0.00000
    641       9.8966      0.00000
    642       9.9119      0.00000
    643       9.9170      0.00000
    644       9.9375      0.00000
    645       9.9618      0.00000
    646      10.0379      0.00000
    647      10.0680      0.00000
    648      10.0833      0.00000
    649      10.0933      0.00000
    650      10.1190      0.00000
    651      10.1615      0.00000
    652      10.1762      0.00000
    653      10.1858      0.00000
    654      10.2021      0.00000
    655      10.2251      0.00000
    656      10.2442      0.00000
    657      10.2852      0.00000
    658      10.2982      0.00000
    659      10.3148      0.00000
    660      10.3276      0.00000
    661      10.3331      0.00000
    662      10.3373      0.00000
    663      10.3394      0.00000
    664      10.3606      0.00000
    665      10.3852      0.00000
    666      10.4172      0.00000
    667      10.4798      0.00000
    668      10.4970      0.00000
    669      10.5217      0.00000
    670      10.5228      0.00000
    671      10.5381      0.00000
    672      10.5425      0.00000
    673      10.5486      0.00000
    674      10.5751      0.00000
    675      10.5879      0.00000
    676      10.5950      0.00000
    677      10.6246      0.00000
    678      10.6504      0.00000
    679      10.6605      0.00000
    680      10.6828      0.00000
    681      10.6887      0.00000
    682      10.6988      0.00000
    683      10.7225      0.00000
    684      10.7443      0.00000
    685      10.7942      0.00000
    686      10.8444      0.00000
    687      10.8683      0.00000
    688      10.8793      0.00000
    689      10.8914      0.00000
    690      10.9149      0.00000
    691      10.9292      0.00000
    692      10.9339      0.00000
    693      10.9434      0.00000
    694      10.9824      0.00000
    695      10.9876      0.00000
    696      11.0064      0.00000
    697      11.0180      0.00000
    698      11.0378      0.00000
    699      11.1226      0.00000
    700      11.1552      0.00000
    701      11.1687      0.00000
    702      11.1776      0.00000
    703      11.1898      0.00000
    704      11.2020      0.00000
    705      11.2146      0.00000
    706      11.2239      0.00000
    707      11.2590      0.00000
    708      11.2898      0.00000
    709      11.3266      0.00000
    710      11.3709      0.00000
    711      11.3742      0.00000
    712      11.3845      0.00000
    713      11.3993      0.00000
    714      11.4161      0.00000
    715      11.4500      0.00000
    716      11.4629      0.00000
    717      11.4913      0.00000
    718      11.4931      0.00000
    719      11.5116      0.00000
    720      11.5198      0.00000
    721      11.5276      0.00000
    722      11.5845      0.00000
    723      11.5913      0.00000
    724      11.6175      0.00000
    725      11.6370      0.00000
    726      11.6441      0.00000
    727      11.6548      0.00000
    728      11.6750      0.00000
    729      11.7395      0.00000
    730      11.7526      0.00000
    731      11.7961      0.00000
    732      11.8149      0.00000
    733      11.8417      0.00000
    734      11.8439      0.00000
    735      11.8504      0.00000
    736      11.8725      0.00000
    737      11.8827      0.00000
    738      11.8928      0.00000
    739      11.9051      0.00000
    740      11.9252      0.00000
    741      11.9466      0.00000
    742      11.9531      0.00000
    743      11.9656      0.00000
    744      11.9729      0.00000
    745      12.0232      0.00000
    746      12.0264      0.00000
    747      12.0395      0.00000
    748      12.0610      0.00000
    749      12.0773      0.00000
    750      12.0929      0.00000
    751      12.1057      0.00000
    752      12.1181      0.00000
    753      12.1312      0.00000
    754      12.1612      0.00000
    755      12.1728      0.00000
    756      12.1849      0.00000
    757      12.2096      0.00000
    758      12.2438      0.00000
    759      12.2735      0.00000
    760      12.2902      0.00000
    761      12.2989      0.00000
    762      12.3222      0.00000
    763      12.3355      0.00000
    764      12.3898      0.00000
    765      12.4396      0.00000
    766      12.4607      0.00000
    767      12.4837      0.00000
    768      12.5480      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
-14.256  -0.000  -0.014 -13.289  -0.000  -0.013   0.001  -0.002
 -0.000 -14.280  -0.003  -0.000 -13.311  -0.003  -0.001   0.002
 -0.014  -0.003 -14.287  -0.013  -0.003 -13.318   0.001  -0.001
-13.289  -0.000  -0.013 -12.387  -0.000  -0.012   0.001  -0.002
 -0.000 -13.311  -0.003  -0.000 -12.406  -0.003  -0.001   0.002
 -0.013  -0.003 -13.318  -0.012  -0.003 -12.412   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.255  -0.000  -0.014 -13.288  -0.000  -0.013   0.001  -0.002
 -0.000 -14.279  -0.004  -0.000 -13.310  -0.003  -0.001   0.002
 -0.014  -0.004 -14.286  -0.013  -0.003 -13.317   0.001  -0.001
-13.288  -0.000  -0.013 -12.386  -0.000  -0.012   0.001  -0.002
 -0.000 -13.310  -0.003  -0.000 -12.405  -0.003  -0.001   0.002
 -0.013  -0.003 -13.317  -0.012  -0.003 -12.411   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.704
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.080  -0.145  -0.839  -0.083   0.132   0.043  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.080   2.593  -0.019  -0.083  -0.620   0.014  -0.052   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.145  -0.019   2.482   0.132   0.014  -0.515   0.034  -0.001  -0.010  -0.004  -0.011  -0.025   0.008
 -0.839  -0.083   0.132   0.854   0.086  -0.118  -0.047  -0.002  -0.008  -0.006  -0.011   0.004   0.016
 -0.083  -0.620   0.014   0.086   0.658  -0.010   0.057   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.515  -0.118  -0.010   0.560  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.043  -0.052   0.034  -0.047   0.057  -0.038   0.283   0.014  -0.008   0.007  -0.002   0.000  -0.011
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.014   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.010  -0.008   0.004   0.011  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.006  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021   0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.016   0.011  -0.006  -0.011  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.003  -0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.000  -0.000  -0.003  -0.001   0.000   0.006   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001   0.000   0.003   0.002   0.000  -0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.006   0.000  -0.002  -0.006  -0.000   0.046   0.001   0.001   0.000  -0.000   0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   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  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -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   0.001   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.034   0.032   6.105
    2        0.041   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.032   6.105
    7        0.041   6.036   0.033   6.109
    8        0.040   6.034   0.031   6.105
    9        0.040   6.033   0.031   6.105
   10        0.040   6.034   0.032   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.037   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.105
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.426   0.469   0.000   0.895
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.894
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.892
   25        0.425   0.468   0.000   0.893
   26        0.425   0.469   0.000   0.894
   27        0.425   0.470   0.000   0.895
   28        0.425   0.468   0.000   0.893
   29        0.425   0.468   0.000   0.893
   30        0.424   0.467   0.000   0.891
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.692
   33        0.665   1.025   0.000   1.690
   34        0.665   1.025   0.000   1.689
   35        0.664   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.665   1.025   0.000   1.690
   38        0.665   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.665   1.028   0.000   1.693
   41        0.665   1.026   0.000   1.691
   42        0.665   1.026   0.000   1.691
   43        0.665   1.026   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.025   0.000   1.690
   48        0.669   1.033   0.000   1.702
   49        0.670   1.032   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.666   1.025   0.000   1.691
   52        0.666   1.026   0.000   1.692
   53        0.668   1.031   0.000   1.699
   54        0.666   1.026   0.000   1.692
   55        0.667   1.027   0.000   1.694
   56        0.667   1.027   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.667   1.026   0.000   1.693
   59        0.667   1.027   0.000   1.694
   60        0.666   1.025   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.666   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.693
   64        0.670   1.030   0.000   1.700
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.668   1.026   0.000   1.694
   68        0.668   1.026   0.000   1.694
   69        0.668   1.025   0.000   1.693
   70        0.668   1.025   0.000   1.693
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.695
   74        0.670   1.030   0.000   1.700
   75        0.668   1.026   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.668   1.026   0.000   1.694
   78        0.669   1.028   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.701   0.000   5.259
   81        1.558   3.697   0.000   5.255
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.697   0.000   5.254
   87        1.558   3.697   0.000   5.255
   88        1.558   3.697   0.000   5.255
   89        1.558   3.698   0.000   5.255
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.253
   92        1.558   3.696   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.698   0.000   5.255
   96        1.560   3.736   0.000   5.295
   97        1.560   3.731   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.727   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.559   3.727   0.000   5.286
  107        1.559   3.730   0.000   5.288
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.287
  110        1.558   3.728   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.559   3.705   0.000   5.265
  113        1.563   3.652   0.000   5.215
  114        1.559   3.701   0.000   5.259
  115        1.559   3.701   0.000   5.259
  116        1.559   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.260
  121        1.558   3.701   0.000   5.259
  122        1.559   3.703   0.000   5.262
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.702   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.701   0.000   5.260
  128        1.557   3.745   0.000   5.302
  129        1.556   3.743   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.746   0.000   5.303
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.557   3.749   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.557   3.747   0.000   5.304
  144        1.565   3.636   0.000   5.201
  145        1.561   3.691   0.000   5.253
  146        1.560   3.686   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.686   0.000   5.247
  150        1.560   3.686   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.246
  153        1.560   3.686   0.000   5.247
  154        1.561   3.687   0.000   5.247
  155        1.561   3.687   0.000   5.247
  156        1.560   3.685   0.000   5.246
  157        1.561   3.687   0.000   5.247
  158        1.560   3.685   0.000   5.245
  159        1.560   3.685   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.284
  162        1.563   3.723   0.000   5.286
  163        1.562   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.724   0.000   5.286
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.563   3.724   0.000   5.286
  171        1.563   3.723   0.000   5.286
  172        1.562   3.723   0.000   5.286
  173        1.562   3.724   0.000   5.286
  174        1.562   3.723   0.000   5.286
  175        1.562   3.723   0.000   5.286
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.693   0.000   5.254
  181        1.561   3.693   0.000   5.254
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.255
  186        1.561   3.693   0.000   5.254
  187        1.561   3.693   0.000   5.254
  188        1.561   3.693   0.000   5.254
  189        1.560   3.691   0.000   5.252
  190        1.561   3.693   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.561   3.731   0.000   5.292
  194        1.560   3.730   0.000   5.291
  195        1.561   3.731   0.000   5.292
  196        1.560   3.732   0.000   5.293
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.733   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.734   0.000   5.295
  202        1.561   3.732   0.000   5.293
  203        1.561   3.733   0.000   5.293
  204        1.561   3.732   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.732   0.000   5.293
  207        1.561   3.732   0.000   5.293
  208        0.444   0.676   5.759   6.879
--------------------------------------------------
tot        239.103 628.707   6.269 874.080



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.006   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.001   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081

    FORLOC:  cpu time      0.0420: real time      0.0423
    FORHF :  cpu time    181.0789: real time    184.6301
    FORNL :  cpu time      0.6578: real time      0.6617
    STRESS:  cpu time      2.1198: real time      2.1323
    FORCOR:  cpu time      0.1981: real time      0.1992
    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  2397.22038  2397.22038  2397.22038
  Ewald  -14544.06077-13330.63492-14546.92862   334.16205  -206.66310   904.33062
  Hartree  8681.32788  9761.09044  8655.82245   205.22485  -165.06607   713.60567
  E(xc)   -3264.78957 -3260.72860 -3263.72853    -1.10084    -0.06648     0.20038
  Local   -9976.53370-12252.77461 -9926.43588  -537.07687   378.19463 -1615.07199
  n-local  -525.41858  -577.96764  -544.09203    14.73968     0.26351    -1.60165
  augment   650.42537   657.85952   652.81209    -3.42676    -0.09741    -0.61990
  Kinetic 19633.00433 19651.15566 19636.92593    -8.86274     4.65488    -1.80276
  Fock    -3086.29845 -3083.69218 -3086.84076    -0.64422    -0.88848     0.43710
  -------------------------------------------------------------------------------------
  Total     -35.12311   -38.47196   -25.24497     3.01516    10.33147    -0.52253
  in kB     -18.56751   -20.33784   -13.34552     1.59394     5.46164    -0.27623
  external pressure =      -17.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3030.75
      direct lattice vectors                 reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.366E+01 -.247E+02 0.287E+02   -.399E+01 0.243E+02 -.283E+02   0.241E+00 0.296E+00 -.337E+00
   0.180E+01 -.723E+01 0.182E+02   -.214E+01 0.692E+01 -.178E+02   0.249E+00 0.228E+00 -.291E+00
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   0.369E+01 -.794E+01 0.282E+02   -.397E+01 0.762E+01 -.277E+02   0.206E+00 0.238E+00 -.360E+00
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   0.127E+02 -.135E+02 0.265E+02   -.150E+02 0.134E+02 -.240E+02   0.228E+01 0.154E+00 -.253E+01
   0.912E+01 -.915E+01 0.230E+02   -.114E+02 0.904E+01 -.205E+02   0.228E+01 0.108E+00 -.245E+01
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   0.707E+01 -.978E+01 0.273E+02   -.955E+01 0.954E+01 -.248E+02   0.244E+01 0.243E+00 -.248E+01
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   0.455E+00 -.140E+02 -.119E+02   -.366E+01 0.121E+02 0.138E+02   0.315E+01 0.184E+01 -.189E+01
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   0.354E+01 -.685E+02 -.876E+02   -.307E+01 0.824E+02 0.107E+03   -.373E+00 -.113E+02 -.154E+02
   0.305E+01 -.739E+02 -.889E+02   -.291E+01 0.880E+02 0.108E+03   -.103E+00 -.115E+02 -.155E+02
   -.481E+00 0.716E+02 0.906E+02   0.192E+00 -.856E+02 -.110E+03   0.222E+00 0.113E+02 0.154E+02
   0.256E-01 0.697E+02 0.872E+02   -.321E+00 -.837E+02 -.106E+03   0.232E+00 0.113E+02 0.155E+02
   0.798E+01 0.747E+02 0.999E+02   -.901E+01 -.883E+02 -.119E+03   0.824E+00 0.110E+02 0.156E+02
   -.240E+01 0.751E+02 0.878E+02   0.235E+01 -.893E+02 -.107E+03   0.346E-01 0.115E+02 0.155E+02
   -.253E+01 0.704E+02 0.895E+02   0.198E+01 -.843E+02 -.109E+03   0.436E+00 0.113E+02 0.154E+02
   -.758E+01 0.666E+02 0.786E+02   0.739E+01 -.807E+02 -.977E+02   0.149E+00 0.114E+02 0.154E+02
   -.194E+01 0.748E+02 0.926E+02   0.180E+01 -.887E+02 -.112E+03   0.111E+00 0.113E+02 0.156E+02
   -.615E+00 0.734E+02 0.875E+02   0.957E-01 -.871E+02 -.107E+03   0.409E+00 0.111E+02 0.155E+02
   0.124E+02 0.680E+01 -.149E+03   -.177E+02 -.779E+01 0.174E+03   0.424E+01 0.791E+00 -.204E+02
   0.217E+02 -.291E+00 -.157E+03   -.280E+02 0.262E+00 0.182E+03   0.507E+01 0.220E-01 -.202E+02
   0.685E+01 0.139E+02 -.138E+03   -.123E+02 -.148E+02 0.163E+03   0.438E+01 0.684E+00 -.202E+02
   0.118E+02 0.113E+02 -.150E+03   -.174E+02 -.119E+02 0.175E+03   0.454E+01 0.415E+00 -.199E+02
   0.117E+02 0.885E+01 -.147E+03   -.167E+02 -.960E+01 0.172E+03   0.409E+01 0.594E+00 -.201E+02
   0.868E+01 0.651E+01 -.149E+03   -.131E+02 -.724E+01 0.174E+03   0.354E+01 0.587E+00 -.202E+02
   0.128E+02 0.920E+01 -.143E+03   -.177E+02 -.985E+01 0.168E+03   0.401E+01 0.522E+00 -.201E+02
   0.134E+02 0.109E+02 -.148E+03   -.186E+02 -.117E+02 0.173E+03   0.418E+01 0.638E+00 -.202E+02
   0.784E+00 -.148E+02 0.151E+03   0.433E+01 0.156E+02 -.176E+03   -.414E+01 -.604E+00 0.202E+02
   -.927E+01 -.867E+01 0.145E+03   0.142E+02 0.958E+01 -.170E+03   -.399E+01 -.719E+00 0.202E+02
   -.137E+02 -.274E+01 0.148E+03   0.192E+02 0.343E+01 -.173E+03   -.446E+01 -.549E+00 0.202E+02
   -.132E+02 -.921E+01 0.150E+03   0.187E+02 0.996E+01 -.175E+03   -.446E+01 -.598E+00 0.203E+02
   -.246E+02 -.198E+02 0.151E+03   0.287E+02 0.206E+02 -.176E+03   -.330E+01 -.676E+00 0.202E+02
   -.121E+02 -.798E+01 0.144E+03   0.170E+02 0.876E+01 -.169E+03   -.400E+01 -.624E+00 0.201E+02
   -.119E+02 -.648E+01 0.148E+03   0.170E+02 0.718E+01 -.172E+03   -.410E+01 -.557E+00 0.200E+02
   -.130E+02 -.964E+01 0.146E+03   0.181E+02 0.103E+02 -.171E+03   -.417E+01 -.550E+00 0.201E+02
   -.106E+03 0.389E+02 -.539E+01   0.126E+03 -.453E+02 0.886E+01   -.162E+02 0.523E+01 -.280E+01
   -.106E+03 0.400E+02 -.948E+01   0.126E+03 -.466E+02 0.130E+02   -.162E+02 0.534E+01 -.280E+01
   -.714E+02 0.119E+03 0.405E+02   0.936E+02 -.125E+03 -.368E+02   -.180E+02 0.479E+01 -.308E+01
   -.109E+03 0.439E+02 -.649E+01   0.129E+03 -.508E+02 0.101E+02   -.162E+02 0.560E+01 -.293E+01
   -.108E+03 0.419E+02 -.443E+01   0.128E+03 -.484E+02 0.771E+01   -.163E+02 0.530E+01 -.265E+01
   -.108E+03 0.428E+02 -.824E+01   0.129E+03 -.494E+02 0.117E+02   -.163E+02 0.541E+01 -.277E+01
   -.110E+03 0.454E+02 -.489E+01   0.130E+03 -.523E+02 0.821E+01   -.167E+02 0.565E+01 -.268E+01
   -.107E+03 0.433E+02 -.672E+01   0.127E+03 -.499E+02 0.997E+01   -.163E+02 0.542E+01 -.263E+01
   0.115E+03 -.453E+02 0.223E+02   -.135E+03 0.515E+02 -.257E+02   0.162E+02 -.502E+01 0.280E+01
   0.109E+03 -.353E+02 0.396E+01   -.129E+03 0.415E+02 -.742E+01   0.161E+02 -.502E+01 0.279E+01
   0.108E+03 -.398E+02 0.684E+01   -.128E+03 0.464E+02 -.101E+02   0.163E+02 -.535E+01 0.264E+01
   0.108E+03 -.428E+02 0.532E+01   -.128E+03 0.491E+02 -.877E+01   0.162E+02 -.515E+01 0.278E+01
   0.106E+03 -.455E+02 0.918E+01   -.126E+03 0.521E+02 -.126E+02   0.163E+02 -.542E+01 0.272E+01
   0.105E+03 -.396E+02 0.156E+01   -.124E+03 0.464E+02 -.530E+01   0.161E+02 -.552E+01 0.301E+01
   0.107E+03 -.407E+02 0.567E+01   -.127E+03 0.473E+02 -.896E+01   0.163E+02 -.531E+01 0.265E+01
   0.106E+03 -.467E+02 0.507E+01   -.126E+03 0.533E+02 -.864E+01   0.162E+02 -.535E+01 0.288E+01
   -.680E+02 -.578E+02 0.737E+02   0.822E+02 0.640E+02 -.872E+02   -.114E+02 -.505E+01 0.110E+02
   -.729E+02 -.483E+02 0.729E+02   0.867E+02 0.549E+02 -.865E+02   -.112E+02 -.531E+01 0.110E+02
   -.715E+02 -.340E+02 0.711E+02   0.852E+02 0.411E+02 -.847E+02   -.111E+02 -.572E+01 0.110E+02
   -.750E+02 -.484E+02 0.794E+02   0.887E+02 0.551E+02 -.929E+02   -.111E+02 -.548E+01 0.109E+02
   -.761E+02 -.523E+02 0.739E+02   0.896E+02 0.587E+02 -.872E+02   -.110E+02 -.517E+01 0.108E+02
   -.748E+02 -.465E+02 0.741E+02   0.887E+02 0.530E+02 -.878E+02   -.112E+02 -.532E+01 0.111E+02
   -.733E+02 -.444E+02 0.732E+02   0.872E+02 0.509E+02 -.865E+02   -.112E+02 -.526E+01 0.108E+02
   -.733E+02 -.486E+02 0.763E+02   0.871E+02 0.553E+02 -.897E+02   -.112E+02 -.544E+01 0.109E+02
   0.763E+02 0.457E+02 -.733E+02   -.903E+02 -.521E+02 0.870E+02   0.113E+02 0.523E+01 -.111E+02
   0.877E+02 0.477E+02 -.762E+02   -.101E+03 -.543E+02 0.887E+02   0.111E+02 0.535E+01 -.102E+02
   0.734E+02 0.512E+02 -.722E+02   -.873E+02 -.579E+02 0.857E+02   0.112E+02 0.542E+01 -.109E+02
   0.729E+02 0.500E+02 -.746E+02   -.866E+02 -.569E+02 0.882E+02   0.111E+02 0.558E+01 -.110E+02
   0.732E+02 0.466E+02 -.752E+02   -.871E+02 -.532E+02 0.887E+02   0.112E+02 0.534E+01 -.110E+02
   0.616E+02 0.439E+02 -.809E+02   -.761E+02 -.502E+02 0.945E+02   0.117E+02 0.505E+01 -.110E+02
   0.738E+02 0.484E+02 -.741E+02   -.877E+02 -.549E+02 0.876E+02   0.112E+02 0.526E+01 -.109E+02
   0.742E+02 0.474E+02 -.754E+02   -.881E+02 -.540E+02 0.890E+02   0.112E+02 0.536E+01 -.110E+02
   -.280E+02 -.227E+02 -.113E+02   0.275E+02 0.220E+02 0.107E+02   0.543E+00 0.770E+00 0.665E+00
 -----------------------------------------------------------------------------------------------
   0.629E+00 -.193E+01 0.294E+01   0.119E-11 0.760E-12 -.618E-12   -.712E+00 0.159E+01 -.262E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59715      2.65502      4.96829        -0.002824     -0.000745     -0.003325
      1.61362     -1.00615     11.87203        -0.001643      0.001188     -0.001425
      1.80919     10.16017      4.97098        -0.001223      0.001667     -0.003260
     -0.17979      6.50747     11.86789        -0.002929      0.000840     -0.002400
     10.92936      2.64445      4.97900        -0.002974     -0.001001     -0.002169
      8.94753     -1.00428     11.85446        -0.003236     -0.000862     -0.003055
      9.13274     10.14779      4.98641        -0.002706     -0.000292     -0.001398
      7.14000      6.51376     11.84206        -0.002906     -0.000404     -0.001264
     -0.06091      1.22933      1.89253         0.003574     -0.000267      0.003121
     -2.03781     -2.43962      8.79194         0.004197      0.001029      0.000065
     -1.87333      8.72809      1.89227         0.003547      0.000496      0.002360
     -3.84863      5.09190      8.78418         0.002530      0.000441      0.002303
      7.26115      1.22205      1.91260         0.002475     -0.001627      0.002616
      5.29248     -2.42068      8.78046         0.003293      0.000708      0.001854
      5.46779      8.74006      1.89768         0.003050      0.000031      0.001510
      3.46988      5.08467      8.78516         0.002481     -0.000682      0.002198
      1.86442     -5.25124     12.33784        -0.000560     -0.000816      0.000459
      2.03404      5.94601      5.46947        -0.000456      0.001529      0.001130
      0.05578      2.29538     12.33825         0.001346      0.001413     -0.000121
     11.19395     -1.59448      5.45834         0.000335     -0.000470      0.000176
      9.17675     -5.23513     12.33595        -0.000534     -0.000330      0.000256
      9.36188      5.93505      5.46115         0.000216     -0.001030      0.001832
      7.38126      2.28287     12.34230         0.000218     -0.000009      0.000679
     -0.29925      5.44979      1.41964        -0.000725      0.000606     -0.003184
     -2.27961      1.81252      8.29619        -0.000332      0.001714     -0.000167
     -2.11736     12.96144      1.40493        -0.000292      0.000104     -0.000802
     -4.09260      9.29656      8.30134         0.000120      0.000493     -0.001013
      7.02029      5.44447      1.42641        -0.000087     -0.000291     -0.000685
      5.03896      1.78479      8.30449         0.000022      0.000406     -0.001344
      5.22812     12.96269      1.41713         0.000209     -0.002207     -0.000546
      3.23109      9.33139      8.28695         0.000843     -0.000224      0.000135
      3.82993      5.40599      1.16545         0.000420     -0.000663     -0.004367
      1.83690      1.75970      8.06720        -0.001772      0.004842      0.000727
      2.02621     12.90954      1.17670         0.000836     -0.001446     -0.001733
      0.03024      9.29100      8.02926        -0.001183      0.002408      0.000237
     11.15632      5.39163      1.17473        -0.001412      0.000634     -0.003696
      9.18527      1.74478      8.06199         0.000904      0.000334      0.001678
      9.34912     12.91580      1.16387        -0.001299     -0.000954      0.001111
      7.36571      9.24851      8.06409         0.001535     -0.000393     -0.000314
     -0.27501     -1.52118      5.71578         0.000776     -0.000612     -0.001175
     -2.27876     -5.16737     12.56368        -0.000017     -0.000143     -0.000260
     -2.09718      5.98392      5.70702        -0.002107      0.002568      0.002440
     -4.07446      2.34032     12.58287        -0.002399     -0.002331     -0.007175
      7.11142     -1.53915      5.71561         0.004264     -0.004776     -0.000249
      5.05085     -5.18509     12.58979        -0.002800     -0.001002     -0.000130
      5.22671      5.98744      5.71416         0.000121     -0.001254      0.000602
      3.24892      2.34335     12.58292         0.001059      0.000813      0.004044
      3.77658      2.43316      1.04500        -0.000209      0.001955     -0.001745
      1.75208     -1.21624      8.02823        -0.002739      0.000561      0.001870
      1.97555      9.92987      1.07474         0.001991     -0.000683     -0.002336
     -0.02102      6.30261      7.95615         0.000184      0.001853      0.001648
     11.10420      2.40619      1.07825         0.000201     -0.000495     -0.001110
      9.17312     -1.23858      7.96885         0.004058     -0.004843      0.000000
      9.30060      9.92898      1.07471         0.001347     -0.001101     -0.000654
      7.31520      6.26961      7.95630         0.002213      0.002636     -0.000453
     -0.23053      1.46048      5.80765        -0.003637      0.002658      0.005028
     -2.22287     -2.18688     12.67650        -0.000151      0.001680     -0.001005
     -2.06162      8.96440      5.79558        -0.000920     -0.001672      0.005511
     -4.02644      5.31775     12.68479        -0.002794     -0.000700     -0.000069
      7.08964      1.44670      5.81675         0.001930     -0.001487      0.000501
      5.10049     -2.20102     12.69072        -0.001781      0.000089      0.000689
      5.29001      8.97323      5.80483         0.000514     -0.000091      0.002102
      3.29632      5.32821     12.67419        -0.004539     -0.001116      0.005083
      3.62395     -0.17925      2.70053        -0.000943     -0.000236     -0.000605
      1.63193     -3.84953      9.62986         0.003017     -0.001271      0.001243
      1.83136      7.32091      2.74299         0.000571     -0.000315     -0.001697
     -0.15367      3.69566      9.62233        -0.001404      0.002139      0.001825
     10.95703     -0.20392      2.74389        -0.000643     -0.001194      0.001234
      8.97539     -3.85185      9.62360         0.000937     -0.000875      0.000913
      9.15606      7.31667      2.74314         0.000411     -0.000748      0.001666
      7.17273      3.65806      9.62490         0.000809     -0.003203      0.002282
     -0.09196      4.06854      4.13936        -0.002114      0.002626     -0.001425
     -2.07594      0.42451     11.01137         0.000506      0.001771      0.002097
     -1.92503     11.55246      4.11723        -0.004090     -0.001671     -0.004594
     -3.87969      7.92791     11.01750        -0.001065     -0.000154     -0.001955
      7.22474      4.06159      4.14679         0.002615      0.000541      0.001350
      5.24851      0.41134     11.02479        -0.005482      0.004080      0.003881
      5.48969     11.57402      4.12526        -0.001941      0.001530     -0.002556
      3.44545      7.93761     11.00623         0.000858     -0.000023     -0.000270
     -1.79434     -1.97884      5.84321         0.004142     -0.000967     -0.001652
     -3.80223     -5.61854     12.70485         0.001536      0.000561     -0.001481
     -3.62301      5.53925      5.84313         0.001874     -0.001401      0.001185
     -5.60057      1.89691     12.72043         0.001181     -0.001405     -0.001003
      5.61178     -2.05469      5.87516        -0.001544     -0.000707     -0.000193
      3.52851     -5.64171     12.72733         0.000917     -0.001014     -0.001468
      3.69928      5.54865      5.85563         0.000167      0.000054     -0.000793
      1.72245      1.89998     12.71860         0.001296     -0.000493     -0.000602
      5.35720      5.84741      1.03392        -0.000428      0.000976      0.000568
      3.37063      2.17313      7.93068        -0.000288      0.002427      0.001010
      3.55544     13.34517      1.04610        -0.002729      0.000623      0.000932
      1.56268      9.71569      7.89531        -0.000480      0.000346      0.000232
     12.68238      5.83794      1.03957        -0.001425      0.000432     -0.001297
     10.70458      2.20924      7.91229        -0.001375      0.000780      0.000352
     10.87235     13.36572      1.01773        -0.000972     -0.000423      0.000781
      8.89137      9.69254      7.92790         0.000178      0.000502     -0.000682
      3.90141      1.37505      2.26362        -0.000690      0.000976      0.002373
      1.82692     -2.25828      9.26845        -0.001240      0.005181      0.000171
      2.09859      8.88540      2.31258         0.000954     -0.000218      0.000010
      0.09592      5.26838      9.20622        -0.001362      0.003130      0.001687
     11.22314      1.36353      2.31941        -0.000299     -0.000671      0.000146
      9.28037     -2.29030      9.20249         0.002548     -0.001434     -0.000697
      9.41748      8.88311      2.31317         0.000497     -0.000322      0.002287
      7.44347      5.22047      9.18981        -0.000268     -0.000412      0.001694
     -0.34732      2.50110      4.56561         0.000241      0.001006     -0.002541
     -2.34463     -1.14032     11.44003         0.000159      0.000737     -0.002351
     -2.22635      9.99518      4.54791         0.000777      0.000625     -0.000470
     -4.16112      6.36801     11.45325        -0.002065     -0.000121     -0.001857
      6.96651      2.49537      4.57990         0.001114     -0.002394     -0.000683
      4.97511     -1.15214     11.45614        -0.002601     -0.000224     -0.001606
      5.19390     10.01549      4.56092         0.002112     -0.002042     -0.000712
      3.17893      6.36988     11.43124        -0.000236      0.000438     -0.000919
      5.04003      2.35789      0.09296        -0.000201      0.000662      0.001726
      3.05516     -1.31975      7.12895         0.002960     -0.000135      0.001704
      3.23554      9.85888      0.11205         0.000773      0.000721      0.000781
      1.24090      6.21762      6.99718         0.001222      0.003489      0.000629
     12.36238      2.32028      0.11402        -0.000437     -0.000850      0.001505
     10.42461     -1.32867      6.99838         0.004230      0.000137      0.001905
     10.56062      9.84366      0.11423         0.002079     -0.000561      0.001818
      8.57120      6.19861      6.98974         0.001943     -0.001911      0.002517
     -1.49220      1.54548      6.76621        -0.000671      0.001320     -0.003299
     -3.47703     -2.11109     13.64643        -0.002314     -0.000667     -0.003177
     -3.31253      9.02983      6.76891        -0.001595     -0.001232     -0.001058
     -5.28878      5.37965     13.64268        -0.001680     -0.000785     -0.000728
      5.82572      1.51726      6.77375        -0.000040     -0.003562     -0.001234
      3.84621     -2.12408     13.65899        -0.001701     -0.001475     -0.000344
      4.02434      9.06690      6.75769        -0.000209     -0.001175     -0.000642
      2.03564      5.41186     13.63477         0.000989     -0.003598     -0.002488
      4.85741     -1.07412      2.12163        -0.001948      0.001542      0.002750
      2.87529     -4.67206      8.96472         0.000901      0.002564      0.002478
      3.05768      6.45049      2.11391        -0.003314      0.002251      0.003901
      1.08300      2.84551      8.98567         0.000257      0.001835      0.001264
     12.18243     -1.07484      2.11483         0.000008     -0.001485      0.004481
     10.19526     -4.74409      9.01369        -0.000846     -0.003005      0.002969
     10.38292      6.44260      2.11805         0.000776     -0.001153      0.002890
      8.40342      2.77987      9.01371        -0.000410     -0.001502      0.002027
     -1.32508      4.93307      4.76364        -0.000244     -0.000141     -0.003239
     -3.30614      1.29250     11.63498         0.000421      0.002278     -0.000623
     -3.09602     12.47028      4.77519         0.002419      0.002990     -0.003622
     -5.10227      8.82139     11.62221         0.000254      0.001266     -0.001665
      5.99551      4.93364      4.77039         0.001752     -0.001789     -0.001540
      4.02331      1.29308     11.64093         0.001778     -0.000497     -0.003104
      4.30019     12.48693      4.75124        -0.002517     -0.001581     -0.002747
      2.22314      8.80899     11.64017         0.000228      0.000477     -0.001153
      3.69136     -0.15982      4.30189        -0.000250      0.001042      0.002681
      1.74152     -3.92426     11.22181         0.000083      0.000792      0.001681
      1.92152      7.27434      4.34114        -0.000612      0.001421     -0.000085
     -0.06324      3.63274     11.22018        -0.000418      0.003004      0.001364
     11.04728     -0.25911      4.34183        -0.001336      0.001305      0.001395
      9.04388     -3.89698     11.22300        -0.001979     -0.000399      0.001038
      9.24588      7.27002      4.34145        -0.000661     -0.000540      0.001386
      7.25315      3.61724     11.22355        -0.002359     -0.000212     -0.000220
     -0.17671      4.11638      2.54054        -0.001055      0.000276      0.000489
     -2.15968      0.47624      9.41360         0.001453      0.000710     -0.001705
     -2.02673     11.62316      2.52270         0.000584     -0.001134     -0.000804
     -3.96005      7.96179      9.41851        -0.001367     -0.001933      0.003244
      7.13281      4.10961      2.54809         0.000428     -0.001596     -0.000574
      5.16684      0.45372      9.42642        -0.000509     -0.000920     -0.001643
      5.38848     11.62179      2.52718         0.001045     -0.003690     -0.000368
      3.35169      7.99647      9.40873         0.000509     -0.001473     -0.000423
      3.66943      3.89711      1.74625        -0.000558     -0.002626     -0.001349
      1.63405      0.26815      8.68585        -0.000819      0.000973     -0.000805
      1.86340     11.40159      1.76200         0.000510      0.001760     -0.001331
     -0.13945      7.78458      8.62113        -0.000907      0.001492      0.000006
     11.00112      3.88165      1.75872        -0.000464     -0.000022      0.000295
      9.06704      0.23426      8.65302        -0.000253      0.000179     -0.000385
      9.19874     11.40644      1.74967         0.000609     -0.000520      0.001320
      7.20872      7.73892      8.64833         0.000889     -0.001165     -0.000088
     -0.12241     -0.01390      5.12690         0.001174      0.001358     -0.001072
     -2.12441     -3.65625     11.98110         0.001230      0.001459     -0.000694
     -1.93817      7.49049      5.11713        -0.000798     -0.000277     -0.000626
     -3.90996      3.84784     11.99563        -0.000964      0.000480      0.000761
      7.20410     -0.02467      5.13037         0.003730     -0.002599     -0.001508
      5.20197     -3.67466     12.00688         0.000104     -0.000968     -0.001097
      5.38758      7.49566      5.12802         0.001312      0.001307     -0.001552
      3.40404      3.85216     11.99616         0.001650     -0.000090     -0.001700
      1.31258      4.53907      4.73215        -0.001329      0.001815      0.000541
     -0.66953      0.88922     11.60399         0.000218      0.001022      0.000133
     -0.48577     11.95521      4.68267         0.002970      0.001682      0.001845
     -2.46861      8.37704     11.61257        -0.000577     -0.000246      0.000476
      8.63520      4.52866      4.72809         0.000672     -0.000606     -0.000566
      6.65924      0.87189     11.61178        -0.001152     -0.001359      0.000097
      6.90525     12.01866      4.71401         0.000277      0.000826      0.000380
      4.85686      8.39563     11.59314        -0.000177     -0.000688      0.000081
      2.21947     -0.66388      2.12134         0.000164      0.000465      0.000554
      0.23316     -4.33519      9.03711         0.000292     -0.001094      0.000734
      0.42113      6.85705      2.15775         0.001395      0.000396     -0.002179
     -1.55764      3.22042      9.03218        -0.000777      0.000485      0.000164
      9.54701     -0.66425      2.15508         0.000958     -0.001329      0.000840
      7.56534     -4.29831      9.02143         0.000100     -0.001675     -0.001440
      7.74532      6.85148      2.16087         0.000258     -0.001129      0.000370
      5.76579      3.19426      9.03311        -0.001233      0.000021     -0.002335
      1.16701      1.76542      6.58177        -0.001340      0.004171      0.000169
     -0.82041     -1.87776     13.44222        -0.002043      0.002612      0.000456
     -0.66102      9.30363      6.55167        -0.000551      0.002480      0.001006
     -2.62796      5.63201     13.45563        -0.001953      0.001372      0.000652
      8.48810      1.75462      6.58902        -0.001112      0.000328      0.000202
      6.50432     -1.89218     13.45333        -0.000291     -0.001950     -0.000799
      6.68558      9.27206      6.58411        -0.000992      0.000635      0.000712
      4.69352      5.63753     13.44469        -0.001349      0.000649      0.002510
      2.37430      2.12423      0.28346         0.001177     -0.000156     -0.000186
      0.38864     -1.53147      7.20305         0.002321      0.000010     -0.001928
      0.57689      9.61918      0.30460         0.003577     -0.000203      0.002458
     -1.41544      5.97157      7.18635         0.000872      0.000123     -0.002172
      9.70355      2.09785      0.31097         0.000022     -0.000187     -0.000620
      7.78113     -1.53876      7.19589         0.000746     -0.004540     -0.002187
      7.89988      9.62460      0.30492         0.002934     -0.000388     -0.001085
      5.91246      5.96350      7.19220         0.000164     -0.001218     -0.000315
      3.85230     -1.57954      5.47818        -0.000463     -0.000370      0.001969
 -----------------------------------------------------------------------------------
    total drift:                               -0.057502     -0.090784     -0.053846


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.01665883 eV

  energy  without entropy=    -2091.01665883  energy(sigma->0) =    -2091.01665883

 d Force = 0.2700681E-04[ 0.105E-04, 0.435E-04]  d Energy = 0.2486342E-04 0.214E-05
 d Force = 0.2340027E+00[ 0.234E+00, 0.234E+00]  d Ewald  = 0.2340029E+00-0.171E-06


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


    POTLOK:  cpu time      2.9276: real time      2.9430


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.906E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5103
 eigenvalue spectrum of G is  4.1418  0.1946  0.1946


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1856.6358: real time   1905.8730
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.040   6.034   0.032   6.105
    2        0.041   6.036   0.032   6.109
    3        0.041   6.038   0.033   6.112
    4        0.041   6.036   0.033   6.110
    5        0.040   6.033   0.031   6.105
    6        0.040   6.034   0.032   6.105
    7        0.041   6.036   0.033   6.109
    8        0.040   6.034   0.031   6.105
    9        0.040   6.033   0.031   6.105
   10        0.040   6.034   0.032   6.105
   11        0.040   6.035   0.032   6.107
   12        0.040   6.035   0.032   6.107
   13        0.040   6.033   0.031   6.103
   14        0.041   6.037   0.033   6.110
   15        0.040   6.035   0.032   6.107
   16        0.040   6.033   0.031   6.105
   17        0.427   0.473   0.000   0.900
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.426   0.469   0.000   0.895
   21        0.425   0.468   0.000   0.893
   22        0.425   0.469   0.000   0.894
   23        0.425   0.469   0.000   0.894
   24        0.425   0.468   0.000   0.892
   25        0.425   0.468   0.000   0.893
   26        0.425   0.469   0.000   0.894
   27        0.425   0.470   0.000   0.895
   28        0.425   0.468   0.000   0.893
   29        0.425   0.468   0.000   0.893
   30        0.424   0.467   0.000   0.891
   31        0.423   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.692
   33        0.665   1.025   0.000   1.690
   34        0.665   1.025   0.000   1.689
   35        0.664   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.665   1.025   0.000   1.690
   38        0.665   1.026   0.000   1.691
   39        0.665   1.026   0.000   1.691
   40        0.665   1.028   0.000   1.693
   41        0.665   1.026   0.000   1.691
   42        0.665   1.026   0.000   1.691
   43        0.665   1.026   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.665   1.026   0.000   1.691
   46        0.665   1.025   0.000   1.690
   47        0.665   1.025   0.000   1.690
   48        0.669   1.033   0.000   1.702
   49        0.670   1.032   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.666   1.025   0.000   1.691
   52        0.666   1.026   0.000   1.692
   53        0.668   1.031   0.000   1.699
   54        0.666   1.026   0.000   1.692
   55        0.667   1.027   0.000   1.694
   56        0.667   1.027   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.667   1.026   0.000   1.693
   59        0.667   1.027   0.000   1.694
   60        0.666   1.025   0.000   1.691
   61        0.666   1.026   0.000   1.693
   62        0.666   1.026   0.000   1.692
   63        0.666   1.026   0.000   1.693
   64        0.670   1.030   0.000   1.700
   65        0.669   1.029   0.000   1.697
   66        0.668   1.026   0.000   1.694
   67        0.668   1.026   0.000   1.694
   68        0.668   1.026   0.000   1.694
   69        0.668   1.025   0.000   1.693
   70        0.668   1.025   0.000   1.693
   71        0.668   1.026   0.000   1.694
   72        0.668   1.026   0.000   1.694
   73        0.668   1.027   0.000   1.695
   74        0.670   1.030   0.000   1.700
   75        0.668   1.026   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.668   1.026   0.000   1.694
   78        0.669   1.028   0.000   1.697
   79        0.668   1.026   0.000   1.694
   80        1.559   3.701   0.000   5.259
   81        1.558   3.697   0.000   5.255
   82        1.558   3.697   0.000   5.255
   83        1.558   3.697   0.000   5.255
   84        1.562   3.651   0.000   5.213
   85        1.558   3.697   0.000   5.255
   86        1.558   3.697   0.000   5.254
   87        1.558   3.697   0.000   5.255
   88        1.558   3.697   0.000   5.255
   89        1.558   3.698   0.000   5.255
   90        1.558   3.696   0.000   5.254
   91        1.557   3.696   0.000   5.253
   92        1.558   3.696   0.000   5.254
   93        1.558   3.696   0.000   5.254
   94        1.558   3.698   0.000   5.256
   95        1.558   3.698   0.000   5.255
   96        1.560   3.736   0.000   5.295
   97        1.560   3.731   0.000   5.291
   98        1.559   3.730   0.000   5.288
   99        1.558   3.727   0.000   5.286
  100        1.558   3.728   0.000   5.287
  101        1.558   3.729   0.000   5.287
  102        1.558   3.729   0.000   5.287
  103        1.558   3.730   0.000   5.288
  104        1.559   3.729   0.000   5.288
  105        1.558   3.730   0.000   5.288
  106        1.559   3.727   0.000   5.286
  107        1.559   3.730   0.000   5.288
  108        1.558   3.728   0.000   5.286
  109        1.558   3.729   0.000   5.287
  110        1.558   3.728   0.000   5.287
  111        1.558   3.728   0.000   5.286
  112        1.559   3.705   0.000   5.265
  113        1.563   3.652   0.000   5.215
  114        1.559   3.701   0.000   5.259
  115        1.559   3.701   0.000   5.259
  116        1.559   3.701   0.000   5.259
  117        1.559   3.702   0.000   5.261
  118        1.559   3.702   0.000   5.261
  119        1.559   3.702   0.000   5.261
  120        1.559   3.702   0.000   5.260
  121        1.558   3.701   0.000   5.259
  122        1.559   3.703   0.000   5.262
  123        1.559   3.703   0.000   5.262
  124        1.559   3.701   0.000   5.260
  125        1.559   3.702   0.000   5.261
  126        1.559   3.701   0.000   5.260
  127        1.559   3.701   0.000   5.260
  128        1.557   3.745   0.000   5.302
  129        1.556   3.743   0.000   5.299
  130        1.557   3.747   0.000   5.304
  131        1.557   3.746   0.000   5.303
  132        1.557   3.747   0.000   5.304
  133        1.557   3.747   0.000   5.304
  134        1.557   3.746   0.000   5.302
  135        1.557   3.746   0.000   5.303
  136        1.557   3.746   0.000   5.303
  137        1.557   3.747   0.000   5.304
  138        1.557   3.749   0.000   5.306
  139        1.557   3.746   0.000   5.303
  140        1.557   3.745   0.000   5.302
  141        1.557   3.746   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.557   3.747   0.000   5.304
  144        1.565   3.636   0.000   5.201
  145        1.561   3.691   0.000   5.253
  146        1.560   3.686   0.000   5.247
  147        1.560   3.686   0.000   5.246
  148        1.560   3.686   0.000   5.246
  149        1.561   3.686   0.000   5.247
  150        1.560   3.686   0.000   5.247
  151        1.561   3.686   0.000   5.247
  152        1.560   3.686   0.000   5.246
  153        1.560   3.686   0.000   5.247
  154        1.561   3.687   0.000   5.247
  155        1.561   3.687   0.000   5.247
  156        1.560   3.685   0.000   5.246
  157        1.561   3.687   0.000   5.247
  158        1.560   3.685   0.000   5.245
  159        1.560   3.685   0.000   5.246
  160        1.563   3.724   0.000   5.287
  161        1.563   3.721   0.000   5.284
  162        1.563   3.723   0.000   5.286
  163        1.562   3.722   0.000   5.284
  164        1.562   3.723   0.000   5.285
  165        1.562   3.724   0.000   5.286
  166        1.562   3.724   0.000   5.286
  167        1.562   3.723   0.000   5.286
  168        1.562   3.724   0.000   5.286
  169        1.562   3.723   0.000   5.285
  170        1.563   3.724   0.000   5.286
  171        1.563   3.723   0.000   5.286
  172        1.562   3.723   0.000   5.286
  173        1.562   3.724   0.000   5.286
  174        1.562   3.723   0.000   5.286
  175        1.562   3.723   0.000   5.286
  176        1.561   3.694   0.000   5.254
  177        1.561   3.694   0.000   5.254
  178        1.565   3.640   0.000   5.205
  179        1.561   3.693   0.000   5.254
  180        1.561   3.693   0.000   5.254
  181        1.561   3.693   0.000   5.254
  182        1.561   3.692   0.000   5.253
  183        1.561   3.693   0.000   5.254
  184        1.561   3.693   0.000   5.254
  185        1.561   3.695   0.000   5.255
  186        1.561   3.693   0.000   5.254
  187        1.561   3.693   0.000   5.254
  188        1.561   3.693   0.000   5.254
  189        1.560   3.691   0.000   5.252
  190        1.561   3.693   0.000   5.254
  191        1.561   3.693   0.000   5.254
  192        1.561   3.732   0.000   5.293
  193        1.561   3.731   0.000   5.292
  194        1.560   3.730   0.000   5.291
  195        1.561   3.731   0.000   5.292
  196        1.560   3.732   0.000   5.293
  197        1.561   3.732   0.000   5.293
  198        1.561   3.733   0.000   5.294
  199        1.561   3.733   0.000   5.294
  200        1.561   3.734   0.000   5.295
  201        1.561   3.734   0.000   5.295
  202        1.561   3.732   0.000   5.293
  203        1.561   3.733   0.000   5.293
  204        1.561   3.732   0.000   5.293
  205        1.562   3.738   0.000   5.300
  206        1.561   3.732   0.000   5.293
  207        1.561   3.732   0.000   5.293
  208        0.444   0.676   5.759   6.879
--------------------------------------------------
tot        239.103 628.707   6.269 874.080



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.007   0.000   0.000   0.008
    2        0.006   0.000   0.000   0.007
    3        0.007  -0.000  -0.000   0.006
    4        0.007   0.000   0.000   0.007
    5        0.007   0.000   0.000   0.007
    6        0.007   0.000   0.000   0.007
    7        0.007   0.000   0.000   0.007
    8        0.007   0.000   0.000   0.007
    9        0.007   0.000   0.000   0.007
   10        0.007   0.000   0.000   0.007
   11        0.007   0.000   0.000   0.007
   12        0.007   0.000   0.000   0.007
   13        0.007   0.000   0.000   0.007
   14        0.007  -0.000  -0.000   0.007
   15        0.007   0.000   0.000   0.007
   16        0.007   0.000   0.000   0.007
   17        0.001   0.000   0.000   0.001
   18        0.001   0.000   0.000   0.001
   19        0.001   0.000   0.000   0.001
   20        0.001   0.000   0.000   0.001
   21        0.001   0.000   0.000   0.001
   22        0.001   0.000   0.000   0.001
   23        0.001   0.000   0.000   0.001
   24        0.001   0.000   0.000   0.001
   25        0.001   0.000   0.000   0.001
   26        0.001  -0.000   0.000   0.001
   27        0.001   0.000   0.000   0.001
   28        0.001   0.000   0.000   0.001
   29        0.001   0.000   0.000   0.001
   30        0.001   0.000   0.000   0.001
   31        0.001   0.000   0.000   0.001
   32        0.001  -0.000   0.000   0.001
   33        0.001  -0.000   0.000   0.001
   34        0.001   0.000   0.000   0.001
   35        0.001  -0.000   0.000   0.001
   36        0.001  -0.000   0.000   0.001
   37        0.001  -0.000   0.000   0.001
   38        0.001  -0.000   0.000   0.001
   39        0.001  -0.000   0.000   0.001
   40        0.001  -0.000   0.000   0.001
   41        0.001  -0.000   0.000   0.001
   42        0.001  -0.000   0.000   0.001
   43        0.001  -0.000   0.000   0.001
   44        0.003   0.005   0.000   0.008
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.001
   47        0.001  -0.000   0.000   0.001
   48        0.001   0.000   0.000   0.001
   49        0.004   0.005   0.000   0.009
   50        0.001  -0.000   0.000   0.001
   51        0.001  -0.000   0.000   0.001
   52        0.001  -0.000   0.000   0.001
   53        0.001   0.000   0.000   0.001
   54        0.001  -0.000   0.000   0.001
   55        0.001  -0.000   0.000   0.001
   56        0.001  -0.000   0.000   0.001
   57        0.001  -0.000   0.000   0.001
   58        0.001   0.000   0.000   0.001
   59        0.001  -0.000   0.000   0.001
   60        0.001   0.000   0.000   0.001
   61        0.001  -0.000   0.000   0.001
   62        0.001  -0.000   0.000   0.001
   63        0.001  -0.000   0.000   0.001
   64        0.003   0.004   0.000   0.007
   65        0.001   0.000   0.000   0.001
   66        0.001  -0.000   0.000   0.001
   67        0.001  -0.000   0.000   0.001
   68        0.001  -0.000   0.000   0.001
   69        0.001  -0.000   0.000   0.001
   70        0.001  -0.000   0.000   0.001
   71        0.001  -0.000   0.000   0.001
   72        0.001  -0.000   0.000   0.001
   73        0.001  -0.000   0.000   0.001
   74        0.003   0.005   0.000   0.008
   75        0.001  -0.000   0.000   0.001
   76        0.001  -0.000   0.000   0.001
   77        0.001  -0.000   0.000   0.001
   78        0.001   0.000   0.000   0.001
   79        0.001  -0.000   0.000   0.001
   80        0.001  -0.000   0.000   0.001
   81        0.001  -0.000   0.000   0.001
   82        0.001  -0.000   0.000   0.001
   83        0.001  -0.000   0.000   0.001
   84        0.010   0.102   0.000   0.112
   85        0.001  -0.000   0.000   0.001
   86        0.001  -0.000   0.000   0.001
   87        0.001  -0.000   0.000   0.001
   88        0.001  -0.000   0.000   0.001
   89        0.001  -0.001   0.000   0.001
   90        0.001  -0.000   0.000   0.001
   91        0.001  -0.000   0.000   0.001
   92        0.001  -0.000   0.000   0.001
   93        0.001  -0.000   0.000   0.001
   94        0.001  -0.000   0.000   0.001
   95        0.001  -0.000   0.000   0.001
   96        0.002   0.002   0.000   0.003
   97        0.001   0.002   0.000   0.003
   98        0.001  -0.000   0.000   0.001
   99        0.001  -0.000   0.000   0.001
  100        0.001  -0.000   0.000   0.001
  101        0.001  -0.000   0.000   0.001
  102        0.001  -0.000   0.000   0.001
  103        0.001  -0.000   0.000   0.001
  104        0.001  -0.000   0.000   0.001
  105        0.001  -0.000   0.000   0.001
  106        0.001   0.002   0.000   0.004
  107        0.001  -0.000   0.000   0.001
  108        0.001  -0.000   0.000   0.001
  109        0.001  -0.000   0.000   0.001
  110        0.001  -0.000   0.000   0.001
  111        0.001  -0.000   0.000   0.001
  112        0.001  -0.000   0.000   0.001
  113        0.011   0.105   0.000   0.115
  114        0.001  -0.001   0.000   0.001
  115        0.001  -0.001   0.000   0.001
  116        0.001  -0.001   0.000   0.001
  117        0.001  -0.000   0.000   0.001
  118        0.001  -0.000   0.000   0.001
  119        0.001  -0.001   0.000   0.001
  120        0.001  -0.001   0.000   0.001
  121        0.001  -0.001   0.000   0.001
  122        0.001  -0.000   0.000   0.001
  123        0.001  -0.000   0.000   0.001
  124        0.001  -0.001   0.000   0.001
  125        0.001  -0.000   0.000   0.001
  126        0.001  -0.000   0.000   0.001
  127        0.001  -0.001   0.000   0.001
  128        0.001  -0.000   0.000   0.001
  129        0.001  -0.000   0.000   0.001
  130        0.001  -0.000   0.000   0.001
  131        0.001  -0.000   0.000   0.001
  132        0.001  -0.000   0.000   0.001
  133        0.001  -0.000   0.000   0.001
  134        0.001  -0.000   0.000   0.001
  135        0.001  -0.000   0.000   0.001
  136        0.001  -0.000   0.000   0.001
  137        0.001  -0.000   0.000   0.001
  138        0.001  -0.000   0.000   0.001
  139        0.001  -0.000   0.000   0.001
  140        0.001  -0.000   0.000   0.001
  141        0.001  -0.000   0.000   0.001
  142        0.001   0.001   0.000   0.003
  143        0.001  -0.000   0.000   0.001
  144        0.009   0.118   0.000   0.128
  145        0.001  -0.000   0.000   0.001
  146        0.001  -0.000   0.000   0.001
  147        0.001  -0.000   0.000   0.001
  148        0.001  -0.000   0.000   0.001
  149        0.001  -0.000   0.000   0.001
  150        0.001  -0.000   0.000   0.001
  151        0.001  -0.000   0.000   0.001
  152        0.001  -0.000   0.000   0.001
  153        0.001  -0.000   0.000   0.001
  154        0.001   0.002   0.000   0.003
  155        0.001  -0.000   0.000   0.001
  156        0.001  -0.000   0.000   0.001
  157        0.001  -0.000   0.000   0.001
  158        0.001  -0.000   0.000   0.001
  159        0.001  -0.000   0.000   0.001
  160        0.001  -0.000   0.000   0.001
  161        0.001   0.002   0.000   0.004
  162        0.001  -0.000   0.000   0.001
  163        0.001  -0.000   0.000   0.001
  164        0.001  -0.000   0.000   0.001
  165        0.001  -0.000   0.000   0.001
  166        0.001  -0.000   0.000   0.001
  167        0.001  -0.000   0.000   0.001
  168        0.001  -0.000   0.000   0.001
  169        0.001  -0.000   0.000   0.001
  170        0.001  -0.000   0.000   0.001
  171        0.001  -0.000   0.000   0.001
  172        0.001  -0.000   0.000   0.001
  173        0.001  -0.000   0.000   0.001
  174        0.001  -0.000   0.000   0.001
  175        0.001  -0.000   0.000   0.001
  176        0.001  -0.000   0.000   0.001
  177        0.001  -0.000   0.000   0.001
  178        0.011   0.122   0.000   0.132
  179        0.001  -0.000   0.000   0.001
  180        0.001  -0.000   0.000   0.001
  181        0.001  -0.000   0.000   0.001
  182        0.001  -0.000   0.000   0.001
  183        0.001  -0.000   0.000   0.001
  184        0.001   0.000   0.000   0.002
  185        0.001  -0.000   0.000   0.001
  186        0.001  -0.000   0.000   0.001
  187        0.001  -0.000   0.000   0.001
  188        0.001  -0.000   0.000   0.001
  189        0.001  -0.000   0.000   0.001
  190        0.001  -0.000   0.000   0.001
  191        0.001  -0.000   0.000   0.001
  192        0.001  -0.000   0.000   0.001
  193        0.001  -0.000   0.000   0.001
  194        0.001  -0.000   0.000   0.001
  195        0.001  -0.000   0.000   0.001
  196        0.001  -0.000   0.000   0.001
  197        0.001  -0.000   0.000   0.001
  198        0.001  -0.000   0.000   0.001
  199        0.001  -0.000   0.000   0.001
  200        0.001  -0.000   0.000   0.001
  201        0.001   0.000   0.000   0.002
  202        0.001  -0.000   0.000   0.001
  203        0.001  -0.000   0.000   0.001
  204        0.001  -0.000   0.000   0.001
  205        0.002   0.001   0.000   0.003
  206        0.001  -0.000   0.000   0.001
  207        0.001  -0.000   0.000   0.001
  208        0.010   0.068   4.205   4.283
--------------------------------------------------
tot          0.372   0.503   4.206   5.081


 total amount of memory used by VASP MPI-rank0  1362024. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:     583230. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    23701.412
                            User time (sec):    22874.793
                          System time (sec):      826.619
                         Elapsed time (sec):    24234.028
  
                   Maximum memory used (kb):     2166044.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     33823091
                          Major page faults:          133
                 Voluntary context switches:       360343
