 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.05  17:25:15
 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 = 150
   ISIF = 2
   IBRION = 1
   EDIFFG = -0.01
   NSW = 0
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NUPDOWN = 4
   MAGMOM = 177*0 -1 29*0 5
   NELECT = 1124
   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   !!!           |
|                                                                             |
|     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   =    150;   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    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    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 =     10    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 =    1124.0000    total number of electrons
   NUPDOWN=       4.0000    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 = 0.0000     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     =   1.176198  2.222691 18.822854  1.383441
  Thomas-Fermi vector in A             =   2.312565

 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


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


 Static calculation
 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          206
 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       4.0000000
 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      0.2720: real time      0.2733


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




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


    POTLOK:  cpu time      4.5825: real time      4.6039
    SETDIJ:  cpu time      1.4100: real time      1.4165
    TRIAL :  cpu time      6.5704: real time      6.6191
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     12.5820: real time     12.6587

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1617950E+05  (-0.6011332E+05)
 number of electron    1125.0000000 magnetization       4.0000000
 augmentation part     1125.0000000 magnetization       4.0000000

 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  =      2942.35222639
  PAW double counting   =     55547.92364247   -77555.82188407
  entropy T*S    EENTRO =        -0.04510227
  eigenvalues    EBANDS =     -1431.07293304
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -16179.50092767 eV

  energy without entropy =   -16179.45582539  energy(sigma->0) =   -16179.47837653
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      8.3281: real time      8.3670
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      8.3292: real time      8.3787

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.9493318E+04  (-0.9144931E+04)
 number of electron    1125.0000000 magnetization       4.0000000
 augmentation part     1125.0000000 magnetization       4.0000000

 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  =      2942.35222639
  PAW double counting   =     55547.92364247   -77555.82188407
  entropy T*S    EENTRO =        -0.00013583
  eigenvalues    EBANDS =    -10924.43567421
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -25672.81870239 eV

  energy without entropy =   -25672.81856656  energy(sigma->0) =   -25672.81863448
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      8.2242: real time      8.2616
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      8.2255: real time      8.2630

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.8173617E+03  (-0.8130056E+03)
 number of electron    1125.0000000 magnetization       4.0000000
 augmentation part     1125.0000000 magnetization       4.0000000

 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  =      2942.35222639
  PAW double counting   =     55547.92364247   -77555.82188407
  entropy T*S    EENTRO =        -0.00000804
  eigenvalues    EBANDS =    -11741.79749932
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26490.18039971 eV

  energy without entropy =   -26490.18039167  energy(sigma->0) =   -26490.18039569
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      8.3782: real time      8.4163
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      8.3792: real time      8.4173

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1370214E+02  (-0.1366922E+02)
 number of electron    1125.0000000 magnetization       4.0000000
 augmentation part     1125.0000000 magnetization       4.0000000

 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  =      2942.35222639
  PAW double counting   =     55547.92364247   -77555.82188407
  entropy T*S    EENTRO =        -0.00000765
  eigenvalues    EBANDS =    -11755.49963985
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26503.88253985 eV

  energy without entropy =   -26503.88253220  energy(sigma->0) =   -26503.88253603
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2354: real time      0.2366
    SETDIJ:  cpu time      2.6238: real time      2.6346
    TRIAL :  cpu time    107.4703: real time    108.0647
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2602: real time      0.2613
    --------------------------------------------
      LOOP:  cpu time    110.5905: real time    111.1980

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.2409731E+05  (-0.2946899E+02)
 number of electron    1123.9999981 magnetization       3.9999990
 augmentation part      162.7741213 magnetization       2.7643085

 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   =      5190.17306121
  -V(xc)+E(xc)   XCENC  =      1839.90266965
  PAW double counting   =     56511.24972567   -55618.89342032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -14646.16751870
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2406.57235962 eV

  energy without entropy =    -2406.57235962  energy(sigma->0) =    -2406.57235962
  exchange ACFDT corr.  =        -0.00013307  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2457: real time      0.2470
    SETDIJ:  cpu time      2.6971: real time      2.7077
    TRIAL :  cpu time     85.6640: real time     86.1329
    CORREC:  cpu time     86.6241: real time     87.0711
    CHARGE:  cpu time      0.2479: real time      0.2490
    --------------------------------------------
      LOOP:  cpu time    175.4798: real time    176.4209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8074350E+03  (-0.4167510E+03)
 number of electron    1123.9999979 magnetization       3.9999988
 augmentation part      146.0909504 magnetization       3.3098609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -32324.92887205
  -exchange      EXHF   =      5236.22746623
  -V(xc)+E(xc)   XCENC  =      2177.40180065
  PAW double counting   =    341616.97161242  -340773.20712943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5735.13074688
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1599.13732337 eV

  energy without entropy =    -1599.13732337  energy(sigma->0) =    -1599.13732337
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2436: real time      0.2448
    SETDIJ:  cpu time      2.6990: real time      2.7096
    TRIAL :  cpu time     85.6421: real time     86.2162
    CORREC:  cpu time     86.6739: real time     87.1711
    CHARGE:  cpu time      0.2532: real time      0.2546
    --------------------------------------------
      LOOP:  cpu time    175.5127: real time    176.6097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4194083E+03  (-0.4452609E+02)
 number of electron    1123.9999978 magnetization       3.9999988
 augmentation part      141.3661032 magnetization       3.2168255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27533.66742071
  -exchange      EXHF   =      4854.60589752
  -V(xc)+E(xc)   XCENC  =      1990.89181950
  PAW double counting   =    325455.14613870  -324591.80002405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10397.25061478
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2018.54565813 eV

  energy without entropy =    -2018.54565813  energy(sigma->0) =    -2018.54565813
  exchange ACFDT corr.  =        -0.69097151  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2446: real time      0.2460
    SETDIJ:  cpu time      2.7025: real time      2.7137
    TRIAL :  cpu time     85.6822: real time     86.1851
    CORREC:  cpu time     86.5230: real time     87.0274
    CHARGE:  cpu time      0.2646: real time      0.2663
    --------------------------------------------
      LOOP:  cpu time    175.4178: real time    176.4472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4461516E+02  (-0.1982480E+02)
 number of electron    1123.9999974 magnetization       3.9999985
 augmentation part      141.2649272 magnetization       3.3097947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27279.68653150
  -exchange      EXHF   =      4829.81025572
  -V(xc)+E(xc)   XCENC  =      1975.47673154
  PAW double counting   =    320742.78192390  -319860.52059828
  entropy T*S    EENTRO =        -0.03571066
  eigenvalues    EBANDS =    -10674.55114358
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2063.16081651 eV

  energy without entropy =    -2063.12510585  energy(sigma->0) =    -2063.14296118
  exchange ACFDT corr.  =        -1.34140073  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2448: real time      0.2471
    SETDIJ:  cpu time      2.6994: real time      2.7108
    TRIAL :  cpu time     85.6952: real time     86.1418
    CORREC:  cpu time     86.8300: real time     87.3018
    CHARGE:  cpu time      0.2600: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time    175.7303: real time    176.6860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1519989E+02  (-0.7889276E+01)
 number of electron    1123.9999976 magnetization       3.9999987
 augmentation part      141.1985100 magnetization       3.0537907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27287.83254957
  -exchange      EXHF   =      4817.73256775
  -V(xc)+E(xc)   XCENC  =      1971.35997626
  PAW double counting   =    318886.52136817  -318008.24366834
  entropy T*S    EENTRO =        -0.03552376
  eigenvalues    EBANDS =    -10661.39124036
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2078.36071108 eV

  energy without entropy =    -2078.32518731  energy(sigma->0) =    -2078.34294919
  exchange ACFDT corr.  =        -1.15476414  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2288: real time      0.2299
    SETDIJ:  cpu time      2.6930: real time      2.7039
    TRIAL :  cpu time     85.8505: real time     86.3084
    CORREC:  cpu time     86.8364: real time     87.2512
    CHARGE:  cpu time      0.2571: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    175.8777: real time    176.7661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7872242E+01  (-0.4205799E+01)
 number of electron    1123.9999976 magnetization       3.9999987
 augmentation part      141.3134588 magnetization       3.0179902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27201.55271359
  -exchange      EXHF   =      4808.54909279
  -V(xc)+E(xc)   XCENC  =      1968.33406013
  PAW double counting   =    318155.81034465  -317271.57788767
  entropy T*S    EENTRO =        -0.03954315
  eigenvalues    EBANDS =    -10749.28887117
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2086.23295294 eV

  energy without entropy =    -2086.19340979  energy(sigma->0) =    -2086.21318137
  exchange ACFDT corr.  =        -0.96671457  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2441: real time      0.2454
    SETDIJ:  cpu time      2.7014: real time      2.7118
    TRIAL :  cpu time     85.5424: real time     85.9893
    CORREC:  cpu time     86.6897: real time     87.1471
    CHARGE:  cpu time      0.2565: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    175.4458: real time    176.3648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4508823E+01  (-0.2068090E+01)
 number of electron    1123.9999976 magnetization       3.9999987
 augmentation part      141.5612425 magnetization       3.0893208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27110.58554668
  -exchange      EXHF   =      4800.87550144
  -V(xc)+E(xc)   XCENC  =      1966.01092261
  PAW double counting   =    317328.86008688  -316444.33452999
  entropy T*S    EENTRO =        -0.03308141
  eigenvalues    EBANDS =    -10835.05721242
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.74177564 eV

  energy without entropy =    -2090.70869423  energy(sigma->0) =    -2090.72523493
  exchange ACFDT corr.  =        -2.44567875  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2457: real time      0.2471
    SETDIJ:  cpu time      2.7034: real time      2.7143
    TRIAL :  cpu time     85.6862: real time     86.1363
    CORREC:  cpu time     86.9250: real time     87.3792
    CHARGE:  cpu time      0.2568: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    175.8182: real time    176.7476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2035572E+01  (-0.8756723E+00)
 number of electron    1123.9999975 magnetization       3.9999986
 augmentation part      141.8321535 magnetization       3.2381243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27047.49698983
  -exchange      EXHF   =      4795.40201183
  -V(xc)+E(xc)   XCENC  =      1964.49063316
  PAW double counting   =    316738.72962815  -315857.47600957
  entropy T*S    EENTRO =        -0.03527891
  eigenvalues    EBANDS =    -10889.92208528
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2092.77734725 eV

  energy without entropy =    -2092.74206834  energy(sigma->0) =    -2092.75970779
  exchange ACFDT corr.  =        -1.16422425  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2289: real time      0.2299
    SETDIJ:  cpu time      2.6997: real time      2.7100
    TRIAL :  cpu time     85.6590: real time     86.1071
    CORREC:  cpu time     86.6307: real time     87.1242
    CHARGE:  cpu time      0.2567: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    175.4759: real time    176.4438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7703429E+00  (-0.6277908E+00)
 number of electron    1123.9999975 magnetization       3.9999986
 augmentation part      142.0272971 magnetization       3.2942634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27046.28622175
  -exchange      EXHF   =      4793.47866309
  -V(xc)+E(xc)   XCENC  =      1964.32388024
  PAW double counting   =    316742.07671626  -315864.43548501
  entropy T*S    EENTRO =        -0.03716895
  eigenvalues    EBANDS =    -10886.19850979
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.54769017 eV

  energy without entropy =    -2093.51052122  energy(sigma->0) =    -2093.52910570
  exchange ACFDT corr.  =        -1.10460150  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2447: real time      0.2459
    SETDIJ:  cpu time      2.7024: real time      2.7133
    TRIAL :  cpu time     85.7847: real time     86.2468
    CORREC:  cpu time     86.8366: real time     87.3009
    CHARGE:  cpu time      0.2573: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    175.8370: real time    176.7787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6587980E+00  (-0.1799894E+00)
 number of electron    1123.9999975 magnetization       3.9999986
 augmentation part      142.0496298 magnetization       3.2776495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27046.94217871
  -exchange      EXHF   =      4793.69932088
  -V(xc)+E(xc)   XCENC  =      1964.90997474
  PAW double counting   =    317167.55158923  -316291.01555906
  entropy T*S    EENTRO =        -0.03129488
  eigenvalues    EBANDS =    -10885.90101200
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.20648817 eV

  energy without entropy =    -2094.17519329  energy(sigma->0) =    -2094.19084073
  exchange ACFDT corr.  =        -0.61599376  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2351: real time      0.2362
    SETDIJ:  cpu time      2.7072: real time      2.7183
    TRIAL :  cpu time     85.8253: real time     86.2889
    CORREC:  cpu time     86.7644: real time     87.2246
    CHARGE:  cpu time      0.2581: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.8017: real time    176.7420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538987E+00  (-0.2576182E+00)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      142.1376540 magnetization       3.3218467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27051.63991329
  -exchange      EXHF   =      4794.74258202
  -V(xc)+E(xc)   XCENC  =      1965.36819259
  PAW double counting   =    317444.13093923  -316567.07533938
  entropy T*S    EENTRO =        -0.03510457
  eigenvalues    EBANDS =    -10883.38409881
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.36038684 eV

  energy without entropy =    -2094.32528227  energy(sigma->0) =    -2094.34283455
  exchange ACFDT corr.  =        -1.50941367  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2432: real time      0.2447
    SETDIJ:  cpu time      2.6972: real time      2.7077
    TRIAL :  cpu time     86.2131: real time     86.6851
    CORREC:  cpu time     86.7405: real time     87.2350
    CHARGE:  cpu time      0.2562: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    176.1511: real time    177.1420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2873401E+00  (-0.1259500E+00)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      142.1090871 magnetization       3.3054761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27079.81153290
  -exchange      EXHF   =      4796.64684380
  -V(xc)+E(xc)   XCENC  =      1966.32881650
  PAW double counting   =    318030.16632330  -317153.47728911
  entropy T*S    EENTRO =        -0.03451473
  eigenvalues    EBANDS =    -10857.99432965
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.64772694 eV

  energy without entropy =    -2094.61321221  energy(sigma->0) =    -2094.63046958
  exchange ACFDT corr.  =        -0.36856868  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2421: real time      0.2433
    SETDIJ:  cpu time      2.6885: real time      2.6996
    TRIAL :  cpu time     85.4314: real time     85.8755
    CORREC:  cpu time     86.7716: real time     87.2776
    CHARGE:  cpu time      0.2641: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    175.4091: real time    176.3750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297988E+00  (-0.1026238E+00)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      142.0441145 magnetization       3.3127091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27088.93244627
  -exchange      EXHF   =      4798.04300440
  -V(xc)+E(xc)   XCENC  =      1966.81229226
  PAW double counting   =    318533.69844902  -317656.44049830
  entropy T*S    EENTRO =        -0.03596497
  eigenvalues    EBANDS =    -10851.45235780
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.77752572 eV

  energy without entropy =    -2094.74156076  energy(sigma->0) =    -2094.75954324
  exchange ACFDT corr.  =        -0.85356492  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2449: real time      0.2461
    SETDIJ:  cpu time      2.7060: real time      2.7163
    TRIAL :  cpu time    123.7187: real time    124.4077
    CORREC:  cpu time    145.0088: real time    145.8357
    CHARGE:  cpu time      3.6111: real time      3.6272
    --------------------------------------------
      LOOP:  cpu time    275.2964: real time    276.8426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1035364E+00  (-0.6130617E-01)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9606804 magnetization       3.3172444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27088.78656047
  -exchange      EXHF   =      4798.40388063
  -V(xc)+E(xc)   XCENC  =      1966.78897819
  PAW double counting   =    319014.30919530  -318137.02595645
  entropy T*S    EENTRO =        -0.03507249
  eigenvalues    EBANDS =    -10852.06318008
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.88106215 eV

  energy without entropy =    -2094.84598966  energy(sigma->0) =    -2094.86352591
  exchange ACFDT corr.  =        -0.23911893  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3227: real time      0.3243
    SETDIJ:  cpu time      2.7008: real time      2.7117
    TRIAL :  cpu time     85.3200: real time     85.8013
    CORREC:  cpu time     86.4587: real time     86.9184
    CHARGE:  cpu time      0.2568: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    175.1224: real time    176.0795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6135585E-01  (-0.3186731E-01)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9291984 magnetization       3.3234808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27080.31241161
  -exchange      EXHF   =      4798.16733409
  -V(xc)+E(xc)   XCENC  =      1966.48805083
  PAW double counting   =    319321.86311721  -318444.42819567
  entropy T*S    EENTRO =        -0.03414582
  eigenvalues    EBANDS =    -10860.21378605
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.94241800 eV

  energy without entropy =    -2094.90827218  energy(sigma->0) =    -2094.92534509
  exchange ACFDT corr.  =        -0.19008015  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2281: real time      0.2292
    SETDIJ:  cpu time      2.7008: real time      2.7117
    TRIAL :  cpu time     85.4419: real time     85.9125
    CORREC:  cpu time     86.4220: real time     86.8779
    CHARGE:  cpu time      0.2553: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    175.0598: real time    176.0025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186255E-01  (-0.1859254E-01)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9446425 magnetization       3.3307332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27079.49463412
  -exchange      EXHF   =      4798.38189715
  -V(xc)+E(xc)   XCENC  =      1966.48229872
  PAW double counting   =    319420.38428553  -318542.69109850
  entropy T*S    EENTRO =        -0.03434618
  eigenvalues    EBANDS =    -10861.53142919
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.97428055 eV

  energy without entropy =    -2094.93993437  energy(sigma->0) =    -2094.95710746
  exchange ACFDT corr.  =        -0.18518426  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2439: real time      0.2455
    SETDIJ:  cpu time      2.7060: real time      2.7169
    TRIAL :  cpu time     85.4782: real time     85.9436
    CORREC:  cpu time     86.4125: real time     86.8785
    CHARGE:  cpu time      0.2564: real time      0.2575
    --------------------------------------------
      LOOP:  cpu time    175.1062: real time    176.0539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1858078E-01  (-0.9022980E-02)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9771878 magnetization       3.3330834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27086.34541784
  -exchange      EXHF   =      4799.02958079
  -V(xc)+E(xc)   XCENC  =      1966.74500910
  PAW double counting   =    319381.25852342  -318503.44058218
  entropy T*S    EENTRO =        -0.03401043
  eigenvalues    EBANDS =    -10855.73417413
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.99286133 eV

  energy without entropy =    -2094.95885091  energy(sigma->0) =    -2094.97585612
  exchange ACFDT corr.  =        -0.17006588  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2451: real time      0.2463
    SETDIJ:  cpu time      2.6950: real time      2.7051
    TRIAL :  cpu time     85.3727: real time     85.8224
    CORREC:  cpu time     86.9476: real time     87.4185
    CHARGE:  cpu time      0.2559: real time      0.2571
    --------------------------------------------
      LOOP:  cpu time    175.5177: real time    176.4527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8975176E-02  (-0.4415081E-02)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9974126 magnetization       3.3359946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27093.76544301
  -exchange      EXHF   =      4799.65055173
  -V(xc)+E(xc)   XCENC  =      1967.03002095
  PAW double counting   =    319212.37005984  -318334.58272481
  entropy T*S    EENTRO =        -0.03347187
  eigenvalues    EBANDS =    -10849.19883648
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.00183651 eV

  energy without entropy =    -2094.96836464  energy(sigma->0) =    -2094.98510058
  exchange ACFDT corr.  =        -0.16667360  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2424: real time      0.2437
    SETDIJ:  cpu time      2.6957: real time      2.7066
    TRIAL :  cpu time     87.1272: real time     87.5875
    CORREC:  cpu time     86.6667: real time     87.1282
    CHARGE:  cpu time      0.2560: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    176.9991: real time    177.9368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4458302E-02  (-0.3162936E-02)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9992618 magnetization       3.3332212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27097.19417177
  -exchange      EXHF   =      4799.84087281
  -V(xc)+E(xc)   XCENC  =      1967.12936859
  PAW double counting   =    319021.26126414  -318143.60969929
  entropy T*S    EENTRO =        -0.03311604
  eigenvalues    EBANDS =    -10845.92900310
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.00629481 eV

  energy without entropy =    -2094.97317877  energy(sigma->0) =    -2094.98973679
  exchange ACFDT corr.  =        -0.15571698  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2245: real time      0.2256
    SETDIJ:  cpu time      2.7059: real time      2.7168
    TRIAL :  cpu time     85.3460: real time     85.8026
    CORREC:  cpu time     86.6055: real time     87.0910
    CHARGE:  cpu time      0.2569: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time    175.1507: real time    176.1088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3163269E-02  (-0.1903911E-02)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9902840 magnetization       3.3306392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27096.18904662
  -exchange      EXHF   =      4799.73109226
  -V(xc)+E(xc)   XCENC  =      1967.08217820
  PAW double counting   =    318772.53352797  -317894.93485192
  entropy T*S    EENTRO =        -0.03290137
  eigenvalues    EBANDS =    -10846.72778761
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.00945808 eV

  energy without entropy =    -2094.97655670  energy(sigma->0) =    -2094.99300739
  exchange ACFDT corr.  =        -0.15151580  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2416: real time      0.2429
    SETDIJ:  cpu time      2.6992: real time      2.7100
    TRIAL :  cpu time     85.4006: real time     85.8733
    CORREC:  cpu time     87.4158: real time     87.8724
    CHARGE:  cpu time      0.2574: real time      0.2588
    --------------------------------------------
      LOOP:  cpu time    176.0262: real time    176.9711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1910037E-02  (-0.1187724E-02)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9811656 magnetization       3.3291130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27093.68423829
  -exchange      EXHF   =      4799.49020969
  -V(xc)+E(xc)   XCENC  =      1966.97296367
  PAW double counting   =    318567.96795778  -317690.36504869
  entropy T*S    EENTRO =        -0.03246670
  eigenvalues    EBANDS =    -10848.88885658
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01136812 eV

  energy without entropy =    -2094.97890142  energy(sigma->0) =    -2094.99513477
  exchange ACFDT corr.  =        -0.14544589  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2412: real time      0.2425
    SETDIJ:  cpu time      2.7016: real time      2.7122
    TRIAL :  cpu time     85.4284: real time     85.9141
    CORREC:  cpu time     88.3694: real time     88.8706
    CHARGE:  cpu time      0.2617: real time      0.2630
    --------------------------------------------
      LOOP:  cpu time    177.0123: real time    178.0150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179771E-02  (-0.7067636E-03)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9797410 magnetization       3.3291584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.06599212
  -exchange      EXHF   =      4799.33042364
  -V(xc)+E(xc)   XCENC  =      1966.90208515
  PAW double counting   =    318453.32451431  -317575.67880752
  entropy T*S    EENTRO =        -0.03212985
  eigenvalues    EBANDS =    -10850.32085034
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01254789 eV

  energy without entropy =    -2094.98041804  energy(sigma->0) =    -2094.99648296
  exchange ACFDT corr.  =        -0.13836380  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2417: real time      0.2431
    SETDIJ:  cpu time      2.7105: real time      2.7216
    TRIAL :  cpu time     85.4351: real time     85.9483
    CORREC:  cpu time     86.7076: real time     87.2134
    CHARGE:  cpu time      0.2576: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    175.3630: real time    176.3983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7058755E-03  (-0.6489910E-03)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9843216 magnetization       3.3319606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27091.92399914
  -exchange      EXHF   =      4799.31360223
  -V(xc)+E(xc)   XCENC  =      1966.89892833
  PAW double counting   =    318441.03071558  -317563.37272742
  entropy T*S    EENTRO =        -0.03164310
  eigenvalues    EBANDS =    -10850.45618918
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01325376 eV

  energy without entropy =    -2094.98161067  energy(sigma->0) =    -2094.99743221
  exchange ACFDT corr.  =        -0.13464596  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2404: real time      0.2417
    SETDIJ:  cpu time      2.7007: real time      2.7121
    TRIAL :  cpu time     86.0392: real time     86.4921
    CORREC:  cpu time     86.6323: real time     87.1211
    CHARGE:  cpu time      0.2587: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time    175.8828: real time    176.8416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6402776E-03  (-0.4815898E-03)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9871386 magnetization       3.3332260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.70204458
  -exchange      EXHF   =      4799.34322132
  -V(xc)+E(xc)   XCENC  =      1966.92256340
  PAW double counting   =    318490.12270290  -317612.51224888
  entropy T*S    EENTRO =        -0.03125298
  eigenvalues    EBANDS =    -10849.68499080
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01389404 eV

  energy without entropy =    -2094.98264106  energy(sigma->0) =    -2094.99826755
  exchange ACFDT corr.  =        -0.12632765  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2275: real time      0.2286
    SETDIJ:  cpu time      2.7035: real time      2.7140
    TRIAL :  cpu time     85.6126: real time     86.0574
    CORREC:  cpu time     86.5637: real time     87.0755
    CHARGE:  cpu time      0.2618: real time      0.2632
    --------------------------------------------
      LOOP:  cpu time    175.3798: real time    176.3517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4805473E-03  (-0.5381272E-03)
 number of electron    1123.9999975 magnetization       3.9999985
 augmentation part      141.9873284 magnetization       3.3339474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.75795168
  -exchange      EXHF   =      4799.34799819
  -V(xc)+E(xc)   XCENC  =      1966.93078346
  PAW double counting   =    318572.75156942  -317695.15894022
  entropy T*S    EENTRO =        -0.03055496
  eigenvalues    EBANDS =    -10849.62512647
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01437459 eV

  energy without entropy =    -2094.98381963  energy(sigma->0) =    -2094.99909711
  exchange ACFDT corr.  =        -0.12124532  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2447
    SETDIJ:  cpu time      2.7029: real time      2.7143
    TRIAL :  cpu time     85.4708: real time     85.9863
    CORREC:  cpu time     86.5344: real time     87.0297
    CHARGE:  cpu time      0.2587: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    175.2221: real time    176.2494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5140471E-03  (-0.3655670E-03)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9859005 magnetization       3.3344363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.02445004
  -exchange      EXHF   =      4799.29200569
  -V(xc)+E(xc)   XCENC  =      1966.90931464
  PAW double counting   =    318698.66859086  -317821.07286435
  entropy T*S    EENTRO =        -0.02991155
  eigenvalues    EBANDS =    -10850.28547617
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01488863 eV

  energy without entropy =    -2094.98497708  energy(sigma->0) =    -2094.99993286
  exchange ACFDT corr.  =        -0.11231086  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2438: real time      0.2451
    SETDIJ:  cpu time      2.7031: real time      2.7126
    TRIAL :  cpu time     85.6282: real time     86.1095
    CORREC:  cpu time     86.7565: real time     87.2717
    CHARGE:  cpu time      0.2593: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    175.5918: real time    176.6128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3637936E-03  (-0.3951804E-03)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9850233 magnetization       3.3348348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27091.38980582
  -exchange      EXHF   =      4799.23927449
  -V(xc)+E(xc)   XCENC  =      1966.88680638
  PAW double counting   =    318792.45030258  -317914.84689969
  entropy T*S    EENTRO =        -0.02933598
  eigenvalues    EBANDS =    -10850.85356451
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01525243 eV

  energy without entropy =    -2094.98591644  energy(sigma->0) =    -2095.00058444
  exchange ACFDT corr.  =        -0.10410188  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2501: real time      0.2514
    SETDIJ:  cpu time      2.6960: real time      2.7056
    TRIAL :  cpu time     85.6897: real time     86.1635
    CORREC:  cpu time     91.7421: real time     92.2844
    CHARGE:  cpu time      0.2609: real time      0.2623
    --------------------------------------------
      LOOP:  cpu time    180.6505: real time    181.6812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3870454E-03  (-0.2835993E-03)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9868387 magnetization       3.3360851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27091.23782529
  -exchange      EXHF   =      4799.23345183
  -V(xc)+E(xc)   XCENC  =      1966.88487142
  PAW double counting   =    318863.29330770  -317985.68449051
  entropy T*S    EENTRO =        -0.02878932
  eigenvalues    EBANDS =    -10851.00416432
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01563947 eV

  energy without entropy =    -2094.98685015  energy(sigma->0) =    -2095.00124481
  exchange ACFDT corr.  =        -0.09783062  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2252: real time      0.2262
    SETDIJ:  cpu time      2.7045: real time      2.7141
    TRIAL :  cpu time     85.4948: real time     85.9441
    CORREC:  cpu time     86.7279: real time     87.2449
    CHARGE:  cpu time      0.2573: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    175.4217: real time    176.4028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2822197E-03  (-0.2601039E-03)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9890853 magnetization       3.3371739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27091.88842057
  -exchange      EXHF   =      4799.28062886
  -V(xc)+E(xc)   XCENC  =      1966.90768583
  PAW double counting   =    318888.21190423  -318010.62124286
  entropy T*S    EENTRO =        -0.02830931
  eigenvalues    EBANDS =    -10850.40623356
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01592169 eV

  energy without entropy =    -2094.98761238  energy(sigma->0) =    -2095.00176704
  exchange ACFDT corr.  =        -0.09217713  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2424: real time      0.2441
    SETDIJ:  cpu time      2.6972: real time      2.7084
    TRIAL :  cpu time     85.5015: real time     86.0245
    CORREC:  cpu time     86.6944: real time     87.2005
    CHARGE:  cpu time      0.2579: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.3943: real time    176.4507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2607729E-03  (-0.1874580E-03)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9891204 magnetization       3.3371082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.73039398
  -exchange      EXHF   =      4799.34511421
  -V(xc)+E(xc)   XCENC  =      1966.93712521
  PAW double counting   =    318869.14536130  -317991.56929894
  entropy T*S    EENTRO =        -0.02805147
  eigenvalues    EBANDS =    -10849.64432664
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01618247 eV

  energy without entropy =    -2094.98813099  energy(sigma->0) =    -2095.00215673
  exchange ACFDT corr.  =        -0.08743985  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2430: real time      0.2445
    SETDIJ:  cpu time      2.7049: real time      2.7169
    TRIAL :  cpu time     85.5133: real time     86.0151
    CORREC:  cpu time     89.5391: real time     90.2433
    CHARGE:  cpu time      3.2087: real time      3.4182
    --------------------------------------------
      LOOP:  cpu time    181.2102: real time    182.6582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870695E-03  (-0.1172689E-03)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9884593 magnetization       3.3369745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.98529929
  -exchange      EXHF   =      4799.37309035
  -V(xc)+E(xc)   XCENC  =      1966.94735941
  PAW double counting   =    318821.23966764  -317943.65531866
  entropy T*S    EENTRO =        -0.02789476
  eigenvalues    EBANDS =    -10849.43636320
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01636954 eV

  energy without entropy =    -2094.98847477  energy(sigma->0) =    -2095.00242215
  exchange ACFDT corr.  =        -0.08502652  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2429
    SETDIJ:  cpu time      2.7008: real time      2.7114
    TRIAL :  cpu time     85.4931: real time     85.9385
    CORREC:  cpu time     86.7146: real time     87.1711
    CHARGE:  cpu time      0.2588: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    175.4861: real time    176.4031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170882E-03  (-0.7153786E-04)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9882128 magnetization       3.3370320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.93508177
  -exchange      EXHF   =      4799.37339169
  -V(xc)+E(xc)   XCENC  =      1966.94442467
  PAW double counting   =    318769.39881552  -317891.81061825
  entropy T*S    EENTRO =        -0.02781279
  eigenvalues    EBANDS =    -10849.48806940
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01648662 eV

  energy without entropy =    -2094.98867383  energy(sigma->0) =    -2095.00258023
  exchange ACFDT corr.  =        -0.08356494  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2441: real time      0.2454
    SETDIJ:  cpu time      2.7021: real time      2.7138
    TRIAL :  cpu time     85.7285: real time     86.1821
    CORREC:  cpu time     87.2689: real time     87.7754
    CHARGE:  cpu time      0.2587: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    176.2140: real time    177.1999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7141625E-04  (-0.5334047E-04)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9885501 magnetization       3.3370693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.91745700
  -exchange      EXHF   =      4799.37242478
  -V(xc)+E(xc)   XCENC  =      1966.94167611
  PAW double counting   =    318730.27920469  -317852.69551808
  entropy T*S    EENTRO =        -0.02785147
  eigenvalues    EBANDS =    -10849.49762145
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01655804 eV

  energy without entropy =    -2094.98870657  energy(sigma->0) =    -2095.00263230
  exchange ACFDT corr.  =        -0.08273741  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2415: real time      0.2430
    SETDIJ:  cpu time      2.7032: real time      2.7149
    TRIAL :  cpu time     94.0869: real time     94.5961
    CORREC:  cpu time     86.5010: real time     86.9454
    CHARGE:  cpu time      0.2594: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    183.8022: real time    184.7733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5327878E-04  (-0.2521808E-04)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9886580 magnetization       3.3372261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27093.04579945
  -exchange      EXHF   =      4799.38339237
  -V(xc)+E(xc)   XCENC  =      1966.94665935
  PAW double counting   =    318729.09967003  -317851.51541876
  entropy T*S    EENTRO =        -0.02786850
  eigenvalues    EBANDS =    -10849.38580907
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01661132 eV

  energy without entropy =    -2094.98874282  energy(sigma->0) =    -2095.00267707
  exchange ACFDT corr.  =        -0.08295034  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2272: real time      0.2284
    SETDIJ:  cpu time      2.7060: real time      2.7189
    TRIAL :  cpu time     85.6127: real time     86.1633
    CORREC:  cpu time     86.5949: real time     87.1018
    CHARGE:  cpu time      0.2461: real time      0.2475
    --------------------------------------------
      LOOP:  cpu time    175.3879: real time    176.4735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2520328E-04  (-0.1497675E-04)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9881282 magnetization       3.3371486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27093.08654512
  -exchange      EXHF   =      4799.38419950
  -V(xc)+E(xc)   XCENC  =      1966.94694658
  PAW double counting   =    318726.15087172  -317848.56784967
  entropy T*S    EENTRO =        -0.02792051
  eigenvalues    EBANDS =    -10849.34493671
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01663652 eV

  energy without entropy =    -2094.98871601  energy(sigma->0) =    -2095.00267627
  exchange ACFDT corr.  =        -0.08296319  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2282: real time      0.2295
    SETDIJ:  cpu time      2.7003: real time      2.7125
    TRIAL :  cpu time     86.6352: real time     87.2354
    CORREC:  cpu time     86.8385: real time     87.2871
    CHARGE:  cpu time      0.2593: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    176.6623: real time    177.7356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1506095E-04  (-0.6787440E-05)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9881671 magnetization       3.3372397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.90354633
  -exchange      EXHF   =      4799.37181535
  -V(xc)+E(xc)   XCENC  =      1966.94075253
  PAW double counting   =    318720.80512869  -317843.21824914
  entropy T*S    EENTRO =        -0.02794706
  eigenvalues    EBANDS =    -10849.51317786
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01665158 eV

  energy without entropy =    -2094.98870452  energy(sigma->0) =    -2095.00267805
  exchange ACFDT corr.  =        -0.08327764  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2458
    SETDIJ:  cpu time      2.6933: real time      2.7035
    TRIAL :  cpu time     85.6707: real time     86.1101
    CORREC:  cpu time     86.6430: real time     87.0945
    CHARGE:  cpu time      0.2599: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    175.5125: real time    176.4286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6818846E-05  (-0.4890686E-05)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9883407 magnetization       3.3373075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.87907496
  -exchange      EXHF   =      4799.36876665
  -V(xc)+E(xc)   XCENC  =      1966.93944236
  PAW double counting   =    318716.98686889  -317839.40142982
  entropy T*S    EENTRO =        -0.02798007
  eigenvalues    EBANDS =    -10849.53183016
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01665840 eV

  energy without entropy =    -2094.98867833  energy(sigma->0) =    -2095.00266837
  exchange ACFDT corr.  =        -0.08333757  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.2261: real time      0.2273
    SETDIJ:  cpu time      2.7076: real time      2.7196
    TRIAL :  cpu time     85.4599: real time     85.9599
    CORREC:  cpu time     86.8210: real time     87.2989
    CHARGE:  cpu time      0.2599: real time      0.2612
    --------------------------------------------
      LOOP:  cpu time    175.4755: real time    176.4801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4800909E-05  (-0.3018339E-05)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9882969 magnetization       3.3373343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.91537832
  -exchange      EXHF   =      4799.37119651
  -V(xc)+E(xc)   XCENC  =      1966.94084759
  PAW double counting   =    318713.28076507  -317835.69655162
  entropy T*S    EENTRO =        -0.02800582
  eigenvalues    EBANDS =    -10849.49810805
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01666320 eV

  energy without entropy =    -2094.98865738  energy(sigma->0) =    -2095.00266029
  exchange ACFDT corr.  =        -0.08350497  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.2282: real time      0.2292
    SETDIJ:  cpu time      2.6983: real time      2.7086
    TRIAL :  cpu time     85.6776: real time     86.1175
    CORREC:  cpu time     88.5999: real time     89.0586
    CHARGE:  cpu time      0.2610: real time      0.2624
    --------------------------------------------
      LOOP:  cpu time    177.4659: real time    178.3833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2941103E-05  (-0.2076281E-05)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9881670 magnetization       3.3373588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.90803016
  -exchange      EXHF   =      4799.37037859
  -V(xc)+E(xc)   XCENC  =      1966.94065978
  PAW double counting   =    318709.91224470  -317832.32803477
  entropy T*S    EENTRO =        -0.02801307
  eigenvalues    EBANDS =    -10849.50442415
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01666614 eV

  energy without entropy =    -2094.98865307  energy(sigma->0) =    -2095.00265961
  exchange ACFDT corr.  =        -0.08359612  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.2252: real time      0.2262
    SETDIJ:  cpu time      2.7015: real time      2.7121
    TRIAL :  cpu time     85.6637: real time     86.1249
    CORREC:  cpu time     86.8682: real time     87.2704
    CHARGE:  cpu time      0.2583: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    175.7180: real time    176.6049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2022594E-05  (-0.1229337E-05)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9881794 magnetization       3.3373386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.86808372
  -exchange      EXHF   =      4799.36681154
  -V(xc)+E(xc)   XCENC  =      1966.93908872
  PAW double counting   =    318707.48598529  -317829.90207986
  entropy T*S    EENTRO =        -0.02801680
  eigenvalues    EBANDS =    -10849.53892276
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01666817 eV

  energy without entropy =    -2094.98865137  energy(sigma->0) =    -2095.00265977
  exchange ACFDT corr.  =        -0.08357533  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.2444: real time      0.2456
    SETDIJ:  cpu time      2.7091: real time      2.7200
    TRIAL :  cpu time     85.7541: real time     86.2022
    CORREC:  cpu time     86.8290: real time     87.2673
    CHARGE:  cpu time      0.2618: real time      0.2629
    --------------------------------------------
      LOOP:  cpu time    175.7993: real time    176.7109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215947E-05  (-0.8287769E-06)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9883212 magnetization       3.3373637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.86396523
  -exchange      EXHF   =      4799.36715327
  -V(xc)+E(xc)   XCENC  =      1966.93926311
  PAW double counting   =    318706.87825942  -317829.29436645
  entropy T*S    EENTRO =        -0.02800624
  eigenvalues    EBANDS =    -10849.54354240
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01666938 eV

  energy without entropy =    -2094.98866314  energy(sigma->0) =    -2095.00266626
  exchange ACFDT corr.  =        -0.08355793  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.2433: real time      0.2444
    SETDIJ:  cpu time      2.6996: real time      2.7101
    TRIAL :  cpu time     85.6506: real time     86.0911
    CORREC:  cpu time     86.8353: real time     87.2745
    EDDIAG:  cpu time     83.4027: real time     83.8678
    CHARGE:  cpu time      0.2923: real time      0.2935
    --------------------------------------------
      LOOP:  cpu time    259.1246: real time    260.4943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8231400E-06  (-0.5366935E-06)
 number of electron    1123.9999976 magnetization       3.9999985
 augmentation part      141.9883570 magnetization       3.3373496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.90101957
  -exchange      EXHF   =      4799.37196430
  -V(xc)+E(xc)   XCENC  =      1966.94056371
  PAW double counting   =    318707.05390084  -317829.47075651
  entropy T*S    EENTRO =        -0.02799186
  eigenvalues    EBANDS =    -10849.50980985
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01667021 eV

  energy without entropy =    -2094.98867835  energy(sigma->0) =    -2095.00267428
  exchange ACFDT corr.  =        -0.08343869  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7109


 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  -5.1913       2  -5.1759       3  -5.1416       4  -5.1603       5  -5.1939
       6  -5.2104       7  -5.1507       8  -5.1850       9  -5.1817      10  -5.1894
      11  -5.1900      12  -5.1676      13  -5.1994      14  -5.1745      15  -5.1810
      16  -5.2142      17 -70.7688      18 -70.8538      19 -70.8429      20 -70.7945
      21 -70.8535      22 -70.8415      23 -70.8557      24 -70.8559      25 -70.8338
      26 -70.7726      27 -70.8152      28 -70.8530      29 -70.8683      30 -70.8231
      31 -70.8884      32 -82.0221      33 -82.0633      34 -82.0120      35 -82.0611
      36 -82.0434      37 -82.0276      38 -81.9968      39 -82.0152      40 -82.0381
      41 -82.0155      42 -82.0216      43 -82.0066      44 -81.9566      45 -82.0303
      46 -82.0345      47 -82.0392      48 -81.9535      49 -82.0500      50 -82.0114
      51 -82.0335      52 -82.0309      53 -81.9883      54 -82.0230      55 -82.0209
      56 -82.0222      57 -82.0331      58 -82.0330      59 -81.9792      60 -82.0342
      61 -82.0388      62 -82.0254      63 -82.0188      64 -81.6722      65 -81.7358
      66 -81.7482      67 -81.7487      68 -81.7195      69 -81.7690      70 -81.7610
      71 -81.7532      72 -81.7481      73 -81.7315      74 -81.7594      75 -81.7215
      76 -81.7561      77 -81.7974      78 -81.6939      79 -81.7624      80 -63.4482
      81 -63.4756      82 -63.4760      83 -63.4719      84 -63.5306      85 -63.4801
      86 -63.4855      87 -63.4780      88 -63.4844      89 -63.5088      90 -63.4514
      91 -63.4918      92 -63.4889      93 -63.4636      94 -63.4375      95 -63.4598
      96 -64.2473      97 -64.3346      98 -64.2988      99 -64.3038     100 -64.2912
     101 -64.3137     102 -64.3061     103 -64.3104     104 -64.3017     105 -64.3002
     106 -64.3297     107 -64.2740     108 -64.3061     109 -64.3368     110 -64.2943
     111 -64.3114     112 -63.3793     113 -63.6220     114 -63.4083     115 -63.4276
     116 -63.4339     117 -63.3875     118 -63.4268     119 -63.4180     120 -63.4100
     121 -63.4311     122 -63.4152     123 -63.3400     124 -63.4222     125 -63.4278
     126 -63.4287     127 -63.4016     128 -64.1918     129 -64.2258     130 -64.2050
     131 -64.2222     132 -64.1726     133 -64.2034     134 -64.2177     135 -64.2033
     136 -64.2036     137 -64.1835     138 -64.2687     139 -64.1896     140 -64.2084
     141 -64.2360     142 -64.1633     143 -64.2086     144 -63.3811     145 -63.2684
     146 -63.3027     147 -63.2899     148 -63.2639     149 -63.3181     150 -63.3105
     151 -63.3038     152 -63.3016     153 -63.2896     154 -63.2711     155 -63.2634
     156 -63.2996     157 -63.3763     158 -63.2331     159 -63.3228     160 -64.1510
     161 -64.2586     162 -64.1491     163 -64.1691     164 -64.1772     165 -64.1688
     166 -64.1460     167 -64.1628     168 -64.1705     169 -64.1669     170 -64.1685
     171 -64.1347     172 -64.1748     173 -64.1764     174 -64.1682     175 -64.1713
     176 -63.3040     177 -63.2936     178 -63.5076     179 -63.2672     180 -63.3031
     181 -63.3736     182 -63.2215     183 -63.3248     184 -63.1681     185 -63.2970
     186 -63.3059     187 -63.2893     188 -63.2625     189 -63.3366     190 -63.3148
     191 -63.3184     192 -64.2709     193 -64.2659     194 -64.2658     195 -64.2288
     196 -64.2622     197 -64.2657     198 -64.2512     199 -64.2423     200 -64.2322
     201 -64.3263     202 -64.2420     203 -64.2498     204 -64.2586     205 -64.2297
     206 -64.2583     207 -64.2593     208 -42.1532



 E-fermi :  -1.6037     XC(G=0):  -6.3556     alpha+bet : -9.1563

 Fermi energy:        -1.7025049414

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7284      1.00000
      2     -23.7001      1.00000
      3     -23.6886      1.00000
      4     -23.6801      1.00000
      5     -23.5701      1.00000
      6     -23.5513      1.00000
      7     -23.5485      1.00000
      8     -23.5332      1.00000
      9     -23.3307      1.00000
     10     -23.3058      1.00000
     11     -23.2831      1.00000
     12     -23.2790      1.00000
     13     -23.2742      1.00000
     14     -23.2530      1.00000
     15     -23.2404      1.00000
     16     -23.2207      1.00000
     17     -23.0541      1.00000
     18     -23.0337      1.00000
     19     -23.0043      1.00000
     20     -22.9979      1.00000
     21     -22.9749      1.00000
     22     -22.9582      1.00000
     23     -22.9543      1.00000
     24     -22.9528      1.00000
     25     -22.9362      1.00000
     26     -22.9326      1.00000
     27     -22.9247      1.00000
     28     -22.9109      1.00000
     29     -22.6095      1.00000
     30     -22.5793      1.00000
     31     -22.5498      1.00000
     32     -22.5391      1.00000
     33     -22.4335      1.00000
     34     -22.3675      1.00000
     35     -22.3408      1.00000
     36     -22.3369      1.00000
     37     -22.3346      1.00000
     38     -22.3222      1.00000
     39     -22.3046      1.00000
     40     -22.2974      1.00000
     41     -22.2858      1.00000
     42     -22.2797      1.00000
     43     -22.2740      1.00000
     44     -22.2545      1.00000
     45     -21.8591      1.00000
     46     -21.8520      1.00000
     47     -21.8350      1.00000
     48     -21.8256      1.00000
     49     -21.8226      1.00000
     50     -21.8153      1.00000
     51     -21.8102      1.00000
     52     -21.8097      1.00000
     53     -21.8078      1.00000
     54     -21.8062      1.00000
     55     -21.8046      1.00000
     56     -21.8001      1.00000
     57     -21.7978      1.00000
     58     -21.7969      1.00000
     59     -21.7952      1.00000
     60     -21.7944      1.00000
     61     -21.7925      1.00000
     62     -21.7918      1.00000
     63     -21.7804      1.00000
     64     -21.7752      1.00000
     65     -21.7515      1.00000
     66     -21.5529      1.00000
     67     -21.5332      1.00000
     68     -21.5288      1.00000
     69     -21.5083      1.00000
     70     -21.4808      1.00000
     71     -21.4405      1.00000
     72     -21.4207      1.00000
     73     -21.4059      1.00000
     74     -21.4030      1.00000
     75     -21.3840      1.00000
     76     -21.3761      1.00000
     77     -21.3701      1.00000
     78     -21.3681      1.00000
     79     -21.3636      1.00000
     80     -21.3215      1.00000
     81     -21.2998      1.00000
     82     -21.2087      1.00000
     83     -21.2021      1.00000
     84     -21.1657      1.00000
     85     -21.1570      1.00000
     86     -21.1434      1.00000
     87     -21.1281      1.00000
     88     -21.1073      1.00000
     89     -21.1008      1.00000
     90     -21.0946      1.00000
     91     -21.0826      1.00000
     92     -21.0697      1.00000
     93     -21.0611      1.00000
     94     -21.0593      1.00000
     95     -21.0483      1.00000
     96     -21.0327      1.00000
     97     -21.0185      1.00000
     98     -21.0134      1.00000
     99     -21.0060      1.00000
    100     -21.0010      1.00000
    101     -20.9892      1.00000
    102     -20.9763      1.00000
    103     -20.9694      1.00000
    104     -20.9652      1.00000
    105     -20.9623      1.00000
    106     -20.9535      1.00000
    107     -20.9518      1.00000
    108     -20.9487      1.00000
    109     -20.9429      1.00000
    110     -20.9419      1.00000
    111     -20.9344      1.00000
    112     -20.9113      1.00000
    113     -20.8467      1.00000
    114     -20.8327      1.00000
    115     -20.8317      1.00000
    116     -20.8181      1.00000
    117     -20.8126      1.00000
    118     -20.8016      1.00000
    119     -20.8001      1.00000
    120     -20.7794      1.00000
    121     -20.7003      1.00000
    122     -20.6866      1.00000
    123     -20.6718      1.00000
    124     -20.6606      1.00000
    125     -20.6582      1.00000
    126     -20.6487      1.00000
    127     -20.6449      1.00000
    128     -20.6157      1.00000
    129     -13.4932      1.00000
    130     -13.4902      1.00000
    131     -13.4805      1.00000
    132     -13.4728      1.00000
    133     -13.4716      1.00000
    134     -13.4705      1.00000
    135     -13.4702      1.00000
    136     -13.4648      1.00000
    137     -13.4641      1.00000
    138     -13.4617      1.00000
    139     -13.4612      1.00000
    140     -13.4581      1.00000
    141     -13.4573      1.00000
    142     -13.4534      1.00000
    143     -13.4512      1.00000
    144     -13.4499      1.00000
    145     -13.4444      1.00000
    146     -13.4424      1.00000
    147     -13.4423      1.00000
    148     -13.4402      1.00000
    149     -13.4394      1.00000
    150     -13.4387      1.00000
    151     -13.4378      1.00000
    152     -13.4326      1.00000
    153     -13.4291      1.00000
    154     -13.4279      1.00000
    155     -13.4257      1.00000
    156     -13.4228      1.00000
    157     -13.4205      1.00000
    158     -13.4191      1.00000
    159     -13.4186      1.00000
    160     -13.4143      1.00000
    161     -13.4055      1.00000
    162     -13.4049      1.00000
    163     -13.4011      1.00000
    164     -13.3982      1.00000
    165     -13.3962      1.00000
    166     -13.3961      1.00000
    167     -13.3957      1.00000
    168     -13.3942      1.00000
    169     -13.3921      1.00000
    170     -13.3865      1.00000
    171     -13.3842      1.00000
    172     -13.3825      1.00000
    173     -13.3750      1.00000
    174     -13.3697      1.00000
    175     -13.3565      1.00000
    176     -13.3556      1.00000
    177     -11.5445      1.00000
    178     -11.4323      1.00000
    179     -11.3727      1.00000
    180     -11.3293      1.00000
    181     -10.9417      1.00000
    182     -10.9248      1.00000
    183     -10.8343      1.00000
    184     -10.7928      1.00000
    185     -10.7892      1.00000
    186     -10.7344      1.00000
    187     -10.7125      1.00000
    188     -10.6820      1.00000
    189     -10.6701      1.00000
    190     -10.6049      1.00000
    191     -10.5705      1.00000
    192     -10.5106      1.00000
    193     -10.1949      1.00000
    194     -10.1553      1.00000
    195     -10.1101      1.00000
    196     -10.0953      1.00000
    197     -10.0294      1.00000
    198      -9.9822      1.00000
    199      -9.9382      1.00000
    200      -9.9038      1.00000
    201      -9.8918      1.00000
    202      -9.8040      1.00000
    203      -9.7833      1.00000
    204      -9.7513      1.00000
    205      -9.2675      1.00000
    206      -9.2368      1.00000
    207      -9.1942      1.00000
    208      -9.0878      1.00000
    209      -9.0084      1.00000
    210      -8.9168      1.00000
    211      -8.8991      1.00000
    212      -8.8810      1.00000
    213      -8.8540      1.00000
    214      -8.8461      1.00000
    215      -8.8080      1.00000
    216      -8.7870      1.00000
    217      -8.7023      1.00000
    218      -8.6689      1.00000
    219      -8.6033      1.00000
    220      -8.5722      1.00000
    221      -8.5111      1.00000
    222      -8.4889      1.00000
    223      -8.4305      1.00000
    224      -8.3960      1.00000
    225      -8.3591      1.00000
    226      -8.1764      1.00000
    227      -8.1692      1.00000
    228      -8.0729      1.00000
    229      -8.0088      1.00000
    230      -7.9752      1.00000
    231      -7.9663      1.00000
    232      -7.9655      1.00000
    233      -7.9531      1.00000
    234      -7.9463      1.00000
    235      -7.9328      1.00000
    236      -7.9205      1.00000
    237      -7.9098      1.00000
    238      -7.8740      1.00000
    239      -7.8402      1.00000
    240      -7.8324      1.00000
    241      -7.8145      1.00000
    242      -7.8083      1.00000
    243      -7.7804      1.00000
    244      -7.7501      1.00000
    245      -7.7198      1.00000
    246      -7.6957      1.00000
    247      -7.6647      1.00000
    248      -7.6217      1.00000
    249      -7.5729      1.00000
    250      -7.5464      1.00000
    251      -7.5329      1.00000
    252      -7.5203      1.00000
    253      -7.4964      1.00000
    254      -7.4601      1.00000
    255      -7.4375      1.00000
    256      -7.3998      1.00000
    257      -7.3926      1.00000
    258      -7.3762      1.00000
    259      -7.3408      1.00000
    260      -7.3262      1.00000
    261      -7.1372      1.00000
    262      -6.8490      1.00000
    263      -6.8390      1.00000
    264      -6.8334      1.00000
    265      -6.8158      1.00000
    266      -6.8020      1.00000
    267      -6.7849      1.00000
    268      -6.7827      1.00000
    269      -6.7732      1.00000
    270      -6.7512      1.00000
    271      -6.7456      1.00000
    272      -6.7116      1.00000
    273      -6.6899      1.00000
    274      -6.6587      1.00000
    275      -6.6330      1.00000
    276      -6.6156      1.00000
    277      -6.6098      1.00000
    278      -6.5780      1.00000
    279      -6.5632      1.00000
    280      -6.5084      1.00000
    281      -6.4820      1.00000
    282      -6.4583      1.00000
    283      -6.4508      1.00000
    284      -6.4417      1.00000
    285      -6.4324      1.00000
    286      -6.4126      1.00000
    287      -6.4031      1.00000
    288      -6.3857      1.00000
    289      -6.3447      1.00000
    290      -6.3334      1.00000
    291      -6.3202      1.00000
    292      -6.3099      1.00000
    293      -6.2880      1.00000
    294      -6.2785      1.00000
    295      -6.2465      1.00000
    296      -6.2345      1.00000
    297      -6.2056      1.00000
    298      -6.1954      1.00000
    299      -6.1908      1.00000
    300      -6.1574      1.00000
    301      -6.1551      1.00000
    302      -6.1421      1.00000
    303      -6.1235      1.00000
    304      -6.0999      1.00000
    305      -6.0524      1.00000
    306      -6.0056      1.00000
    307      -5.9411      1.00000
    308      -5.9259      1.00000
    309      -5.8746      1.00000
    310      -5.8521      1.00000
    311      -5.8149      1.00000
    312      -5.7791      1.00000
    313      -5.7647      1.00000
    314      -5.7361      1.00000
    315      -5.7322      1.00000
    316      -5.5908      1.00000
    317      -5.5549      1.00000
    318      -5.5274      1.00000
    319      -5.4974      1.00000
    320      -5.4414      1.00000
    321      -5.4109      1.00000
    322      -5.3867      1.00000
    323      -5.3817      1.00000
    324      -5.3573      1.00000
    325      -5.3509      1.00000
    326      -5.3468      1.00000
    327      -5.3242      1.00000
    328      -5.3086      1.00000
    329      -5.3024      1.00000
    330      -5.2709      1.00000
    331      -5.2246      1.00000
    332      -5.1930      1.00000
    333      -5.1808      1.00000
    334      -5.1485      1.00000
    335      -5.0990      1.00000
    336      -5.0757      1.00000
    337      -5.0648      1.00000
    338      -5.0245      1.00000
    339      -5.0054      1.00000
    340      -4.9845      1.00000
    341      -4.9586      1.00000
    342      -4.9522      1.00000
    343      -4.9474      1.00000
    344      -4.9420      1.00000
    345      -4.9353      1.00000
    346      -4.9329      1.00000
    347      -4.9188      1.00000
    348      -4.8989      1.00000
    349      -4.8629      1.00000
    350      -4.8399      1.00000
    351      -4.8209      1.00000
    352      -4.7996      1.00000
    353      -4.7771      1.00000
    354      -4.7733      1.00000
    355      -4.7678      1.00000
    356      -4.7621      1.00000
    357      -4.7500      1.00000
    358      -4.7403      1.00000
    359      -4.7374      1.00000
    360      -4.7240      1.00000
    361      -4.6992      1.00000
    362      -4.6912      1.00000
    363      -4.6697      1.00000
    364      -4.6432      1.00000
    365      -4.6369      1.00000
    366      -4.6171      1.00000
    367      -4.6086      1.00000
    368      -4.5871      1.00000
    369      -4.5773      1.00000
    370      -4.5720      1.00000
    371      -4.5691      1.00000
    372      -4.5527      1.00000
    373      -4.5170      1.00000
    374      -4.4938      1.00000
    375      -4.4821      1.00000
    376      -4.4699      1.00000
    377      -4.4644      1.00000
    378      -4.4567      1.00000
    379      -4.4441      1.00000
    380      -4.4378      1.00000
    381      -4.4315      1.00000
    382      -4.4258      1.00000
    383      -4.4127      1.00000
    384      -4.4040      1.00000
    385      -4.3930      1.00000
    386      -4.3723      1.00000
    387      -4.3640      1.00000
    388      -4.3534      1.00000
    389      -4.3448      1.00000
    390      -4.3314      1.00000
    391      -4.3095      1.00000
    392      -4.2880      1.00000
    393      -4.2529      1.00000
    394      -4.2463      1.00000
    395      -4.2374      1.00000
    396      -4.2106      1.00000
    397      -4.1766      1.00000
    398      -4.1641      1.00000
    399      -4.1586      1.00000
    400      -4.1551      1.00000
    401      -4.1471      1.00000
    402      -4.1315      1.00000
    403      -4.1219      1.00000
    404      -4.1081      1.00000
    405      -4.1046      1.00000
    406      -4.0410      1.00000
    407      -4.0327      1.00000
    408      -4.0098      1.00000
    409      -3.9909      1.00000
    410      -3.9825      1.00000
    411      -3.9682      1.00000
    412      -3.9374      1.00000
    413      -3.9174      1.00000
    414      -3.9143      1.00000
    415      -3.9016      1.00000
    416      -3.8934      1.00000
    417      -3.8865      1.00000
    418      -3.8818      1.00000
    419      -3.8574      1.00000
    420      -3.8382      1.00000
    421      -3.7911      1.00000
    422      -3.7776      1.00000
    423      -3.7595      1.00000
    424      -3.7262      1.00000
    425      -3.7110      1.00000
    426      -3.6892      1.00000
    427      -3.6816      1.00000
    428      -3.6672      1.00000
    429      -3.6452      1.00000
    430      -3.6350      1.00000
    431      -3.6326      1.00000
    432      -3.6151      1.00000
    433      -3.6093      1.00000
    434      -3.5865      1.00000
    435      -3.5807      1.00000
    436      -3.5740      1.00000
    437      -3.5662      1.00000
    438      -3.5396      1.00000
    439      -3.5313      1.00000
    440      -3.5223      1.00000
    441      -3.5105      1.00000
    442      -3.5017      1.00000
    443      -3.4888      1.00000
    444      -3.4802      1.00000
    445      -3.4647      1.00000
    446      -3.4573      1.00000
    447      -3.4523      1.00000
    448      -3.4424      1.00000
    449      -3.4329      1.00000
    450      -3.4173      1.00000
    451      -3.4037      1.00000
    452      -3.3848      1.00000
    453      -3.3718      1.00000
    454      -3.3622      1.00000
    455      -3.3478      1.00000
    456      -3.3408      1.00000
    457      -3.3310      1.00000
    458      -3.3227      1.00000
    459      -3.3020      1.00000
    460      -3.2948      1.00000
    461      -3.2888      1.00000
    462      -3.2702      1.00000
    463      -3.2610      1.00000
    464      -3.2533      1.00000
    465      -3.2347      1.00000
    466      -3.2316      1.00000
    467      -3.2122      1.00000
    468      -3.2005      1.00000
    469      -3.1838      1.00000
    470      -3.1755      1.00000
    471      -3.1499      1.00000
    472      -3.1396      1.00000
    473      -3.1314      1.00000
    474      -3.1167      1.00000
    475      -3.1024      1.00000
    476      -3.0931      1.00000
    477      -3.0791      1.00000
    478      -3.0698      1.00000
    479      -3.0648      1.00000
    480      -3.0639      1.00000
    481      -3.0422      1.00000
    482      -3.0385      1.00000
    483      -3.0327      1.00000
    484      -3.0321      1.00000
    485      -3.0086      1.00000
    486      -2.9991      1.00000
    487      -2.9851      1.00000
    488      -2.9801      1.00000
    489      -2.9645      1.00000
    490      -2.9390      1.00000
    491      -2.9232      1.00000
    492      -2.9013      1.00000
    493      -2.8971      1.00000
    494      -2.8775      1.00000
    495      -2.8730      1.00000
    496      -2.8596      1.00000
    497      -2.8524      1.00000
    498      -2.8458      1.00000
    499      -2.8344      1.00000
    500      -2.8273      1.00000
    501      -2.8124      1.00000
    502      -2.8035      1.00000
    503      -2.7855      1.00000
    504      -2.7646      1.00000
    505      -2.7600      1.00000
    506      -2.7413      1.00000
    507      -2.7354      1.00000
    508      -2.7306      1.00000
    509      -2.7267      1.00000
    510      -2.7147      1.00000
    511      -2.7066      1.00000
    512      -2.7036      1.00000
    513      -2.6920      1.00000
    514      -2.6624      1.00000
    515      -2.6546      1.00000
    516      -2.6482      1.00000
    517      -2.6095      1.00000
    518      -2.5901      1.00000
    519      -2.5844      1.00000
    520      -2.5750      1.00000
    521      -2.5581      1.00000
    522      -2.5538      1.00000
    523      -2.5400      1.00000
    524      -2.5330      1.00000
    525      -2.5209      1.00000
    526      -2.4981      1.00000
    527      -2.4964      1.00000
    528      -2.4928      1.00000
    529      -2.4901      1.00000
    530      -2.4768      1.00000
    531      -2.4679      1.00000
    532      -2.4635      1.00000
    533      -2.4573      1.00000
    534      -2.4289      1.00000
    535      -2.4148      1.00000
    536      -2.4085      1.00000
    537      -2.3871      1.00000
    538      -2.3695      1.00000
    539      -2.3592      1.00000
    540      -2.3329      1.00000
    541      -2.3141      1.00000
    542      -2.2777      1.00000
    543      -2.2549      1.00000
    544      -2.2404      1.00000
    545      -2.2041      1.00000
    546      -2.1980      1.00000
    547      -2.1673      1.00000
    548      -2.1472      1.00000
    549      -2.0549      1.00000
    550      -2.0283      1.00000
    551      -2.0130      1.00000
    552      -1.9808      1.00000
    553      -1.9519      1.00000
    554      -1.9414      1.00000
    555      -1.9321      1.00000
    556      -1.9170      1.00000
    557      -1.9129      1.00000
    558      -1.8810      1.00000
    559      -1.8472      0.99998
    560      -1.8364      0.99992
    561      -1.8020      0.99755
    562      -1.7892      0.99283
    563      -1.7522      0.91975
    564      -1.7330      0.80529
    565      -1.6824      0.28468
    566       5.8288      0.00000
    567       7.0963      0.00000
    568       7.1281      0.00000
    569       7.1556      0.00000
    570       7.1851      0.00000
    571       7.2062      0.00000
    572       7.2433      0.00000
    573       7.2975      0.00000
    574       7.3972      0.00000
    575       7.4309      0.00000
    576       7.5255      0.00000
    577       7.5391      0.00000
    578       7.5558      0.00000
    579       7.9415      0.00000
    580       8.2919      0.00000
    581       8.3513      0.00000
    582       8.3796      0.00000
    583       8.4005      0.00000
    584       8.4244      0.00000
    585       8.4465      0.00000
    586       8.4665      0.00000
    587       8.5475      0.00000
    588       8.5737      0.00000
    589       8.5898      0.00000
    590       8.6448      0.00000
    591       8.6908      0.00000
    592       8.7922      0.00000
    593       8.8563      0.00000
    594       8.8622      0.00000
    595       8.8744      0.00000
    596       8.9890      0.00000
    597       9.0018      0.00000
    598       9.0916      0.00000
    599       9.1135      0.00000
    600       9.1471      0.00000
    601       9.1901      0.00000
    602       9.2133      0.00000
    603       9.2202      0.00000
    604       9.2345      0.00000
    605       9.2582      0.00000
    606       9.2696      0.00000
    607       9.2755      0.00000
    608       9.2928      0.00000
    609       9.3268      0.00000
    610       9.3587      0.00000
    611       9.3708      0.00000
    612       9.3832      0.00000
    613       9.3959      0.00000
    614       9.4002      0.00000
    615       9.4282      0.00000
    616       9.4431      0.00000
    617       9.4759      0.00000
    618       9.4920      0.00000
    619       9.5022      0.00000
    620       9.5508      0.00000
    621       9.5900      0.00000
    622       9.5935      0.00000
    623       9.6327      0.00000
    624       9.6406      0.00000
    625       9.6657      0.00000
    626       9.6905      0.00000
    627       9.7078      0.00000
    628       9.7298      0.00000
    629       9.7365      0.00000
    630       9.7581      0.00000
    631       9.7752      0.00000
    632       9.7798      0.00000
    633       9.7906      0.00000
    634       9.8058      0.00000
    635       9.8106      0.00000
    636       9.8120      0.00000
    637       9.8200      0.00000
    638       9.8428      0.00000
    639       9.8648      0.00000
    640       9.8902      0.00000
    641       9.9265      0.00000
    642       9.9316      0.00000
    643       9.9362      0.00000
    644       9.9775      0.00000
    645       9.9917      0.00000
    646      10.0432      0.00000
    647      10.0841      0.00000
    648      10.0957      0.00000
    649      10.1209      0.00000
    650      10.1293      0.00000
    651      10.1638      0.00000
    652      10.1833      0.00000
    653      10.2026      0.00000
    654      10.2165      0.00000
    655      10.2498      0.00000
    656      10.2589      0.00000
    657      10.3189      0.00000
    658      10.3262      0.00000
    659      10.3296      0.00000
    660      10.3465      0.00000
    661      10.3558      0.00000
    662      10.3612      0.00000
    663      10.3630      0.00000
    664      10.3766      0.00000
    665      10.4035      0.00000
    666      10.4136      0.00000
    667      10.4999      0.00000
    668      10.5144      0.00000
    669      10.5342      0.00000
    670      10.5473      0.00000
    671      10.5548      0.00000
    672      10.5616      0.00000
    673      10.5718      0.00000
    674      10.5944      0.00000
    675      10.6138      0.00000
    676      10.6188      0.00000
    677      10.6492      0.00000
    678      10.6801      0.00000
    679      10.6846      0.00000
    680      10.6985      0.00000
    681      10.7002      0.00000
    682      10.7128      0.00000
    683      10.7441      0.00000
    684      10.7561      0.00000
    685      10.8113      0.00000
    686      10.8601      0.00000
    687      10.8947      0.00000
    688      10.8975      0.00000
    689      10.9149      0.00000
    690      10.9368      0.00000
    691      10.9456      0.00000
    692      10.9474      0.00000
    693      10.9638      0.00000
    694      10.9772      0.00000
    695      11.0153      0.00000
    696      11.0202      0.00000
    697      11.0245      0.00000
    698      11.0575      0.00000
    699      11.1140      0.00000
    700      11.1862      0.00000
    701      11.1919      0.00000
    702      11.1929      0.00000
    703      11.1982      0.00000
    704      11.2113      0.00000
    705      11.2344      0.00000
    706      11.2390      0.00000
    707      11.2731      0.00000
    708      11.2866      0.00000
    709      11.3594      0.00000
    710      11.3794      0.00000
    711      11.4033      0.00000
    712      11.4248      0.00000
    713      11.4281      0.00000
    714      11.4434      0.00000
    715      11.4778      0.00000
    716      11.4958      0.00000
    717      11.5112      0.00000
    718      11.5229      0.00000
    719      11.5335      0.00000
    720      11.5456      0.00000
    721      11.5628      0.00000
    722      11.6132      0.00000
    723      11.6312      0.00000
    724      11.6576      0.00000
    725      11.6668      0.00000
    726      11.6872      0.00000
    727      11.6970      0.00000
    728      11.7262      0.00000
    729      11.7752      0.00000
    730      11.8108      0.00000
    731      11.8374      0.00000
    732      11.8529      0.00000
    733      11.8711      0.00000
    734      11.8893      0.00000
    735      11.9083      0.00000
    736      11.9272      0.00000
    737      11.9294      0.00000
    738      11.9480      0.00000
    739      11.9673      0.00000
    740      11.9766      0.00000
    741      11.9888      0.00000
    742      12.0037      0.00000
    743      12.0297      0.00000
    744      12.0605      0.00000
    745      12.0843      0.00000
    746      12.0952      0.00000
    747      12.1175      0.00000
    748      12.1318      0.00000
    749      12.1516      0.00000
    750      12.1669      0.00000
    751      12.2049      0.00000
    752      12.2310      0.00000
    753      12.2414      0.00000
    754      12.2634      0.00000
    755      12.2806      0.00000
    756      12.3046      0.00000
    757      12.3262      0.00000
    758      12.3428      0.00000
    759      12.3793      0.00000
    760      12.3927      0.00000
    761      12.4147      0.00000
    762      12.4606      0.00000
    763      12.4996      0.00000
    764      12.5315      0.00000
    765      12.5502      0.00000
    766      12.5996      0.00000
    767      12.6691      0.00000
    768      12.7291      0.00000
 Fermi energy:        -1.6036715658

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7304      1.00000
      2     -23.7030      1.00000
      3     -23.6921      1.00000
      4     -23.6840      1.00000
      5     -23.5713      1.00000
      6     -23.5560      1.00000
      7     -23.5489      1.00000
      8     -23.5372      1.00000
      9     -23.3361      1.00000
     10     -23.3117      1.00000
     11     -23.2890      1.00000
     12     -23.2837      1.00000
     13     -23.2778      1.00000
     14     -23.2564      1.00000
     15     -23.2468      1.00000
     16     -23.2247      1.00000
     17     -23.0605      1.00000
     18     -23.0426      1.00000
     19     -23.0110      1.00000
     20     -23.0028      1.00000
     21     -22.9789      1.00000
     22     -22.9644      1.00000
     23     -22.9548      1.00000
     24     -22.9533      1.00000
     25     -22.9413      1.00000
     26     -22.9371      1.00000
     27     -22.9235      1.00000
     28     -22.9143      1.00000
     29     -22.6185      1.00000
     30     -22.5884      1.00000
     31     -22.5579      1.00000
     32     -22.5444      1.00000
     33     -22.4424      1.00000
     34     -22.3744      1.00000
     35     -22.3496      1.00000
     36     -22.3445      1.00000
     37     -22.3393      1.00000
     38     -22.3309      1.00000
     39     -22.3086      1.00000
     40     -22.3055      1.00000
     41     -22.2891      1.00000
     42     -22.2861      1.00000
     43     -22.2758      1.00000
     44     -22.2593      1.00000
     45     -21.8644      1.00000
     46     -21.8571      1.00000
     47     -21.8419      1.00000
     48     -21.8311      1.00000
     49     -21.8270      1.00000
     50     -21.8205      1.00000
     51     -21.8160      1.00000
     52     -21.8141      1.00000
     53     -21.8129      1.00000
     54     -21.8112      1.00000
     55     -21.8075      1.00000
     56     -21.8044      1.00000
     57     -21.8023      1.00000
     58     -21.8013      1.00000
     59     -21.7998      1.00000
     60     -21.7993      1.00000
     61     -21.7977      1.00000
     62     -21.7973      1.00000
     63     -21.7846      1.00000
     64     -21.7797      1.00000
     65     -21.7701      1.00000
     66     -21.5699      1.00000
     67     -21.5619      1.00000
     68     -21.5547      1.00000
     69     -21.5350      1.00000
     70     -21.4906      1.00000
     71     -21.4669      1.00000
     72     -21.4449      1.00000
     73     -21.4367      1.00000
     74     -21.4277      1.00000
     75     -21.4046      1.00000
     76     -21.3967      1.00000
     77     -21.3931      1.00000
     78     -21.3896      1.00000
     79     -21.3772      1.00000
     80     -21.3078      1.00000
     81     -21.2110      1.00000
     82     -21.1890      1.00000
     83     -21.1620      1.00000
     84     -21.1546      1.00000
     85     -21.1508      1.00000
     86     -21.1461      1.00000
     87     -21.1305      1.00000
     88     -21.1143      1.00000
     89     -21.1100      1.00000
     90     -21.1041      1.00000
     91     -21.1023      1.00000
     92     -21.0839      1.00000
     93     -21.0778      1.00000
     94     -21.0706      1.00000
     95     -21.0444      1.00000
     96     -21.0399      1.00000
     97     -21.0212      1.00000
     98     -21.0186      1.00000
     99     -21.0183      1.00000
    100     -21.0005      1.00000
    101     -20.9931      1.00000
    102     -20.9895      1.00000
    103     -20.9852      1.00000
    104     -20.9795      1.00000
    105     -20.9723      1.00000
    106     -20.9707      1.00000
    107     -20.9654      1.00000
    108     -20.9589      1.00000
    109     -20.9562      1.00000
    110     -20.9284      1.00000
    111     -20.9059      1.00000
    112     -20.9012      1.00000
    113     -20.8851      1.00000
    114     -20.8713      1.00000
    115     -20.8610      1.00000
    116     -20.8514      1.00000
    117     -20.8434      1.00000
    118     -20.8221      1.00000
    119     -20.8196      1.00000
    120     -20.7582      1.00000
    121     -20.7420      1.00000
    122     -20.7259      1.00000
    123     -20.7224      1.00000
    124     -20.7105      1.00000
    125     -20.7035      1.00000
    126     -20.6882      1.00000
    127     -20.6661      1.00000
    128     -20.5300      1.00000
    129     -13.4932      1.00000
    130     -13.4901      1.00000
    131     -13.4804      1.00000
    132     -13.4728      1.00000
    133     -13.4712      1.00000
    134     -13.4704      1.00000
    135     -13.4701      1.00000
    136     -13.4647      1.00000
    137     -13.4641      1.00000
    138     -13.4616      1.00000
    139     -13.4612      1.00000
    140     -13.4578      1.00000
    141     -13.4572      1.00000
    142     -13.4532      1.00000
    143     -13.4511      1.00000
    144     -13.4498      1.00000
    145     -13.4443      1.00000
    146     -13.4422      1.00000
    147     -13.4421      1.00000
    148     -13.4401      1.00000
    149     -13.4394      1.00000
    150     -13.4386      1.00000
    151     -13.4377      1.00000
    152     -13.4325      1.00000
    153     -13.4284      1.00000
    154     -13.4278      1.00000
    155     -13.4255      1.00000
    156     -13.4227      1.00000
    157     -13.4204      1.00000
    158     -13.4190      1.00000
    159     -13.4185      1.00000
    160     -13.4143      1.00000
    161     -13.4054      1.00000
    162     -13.4048      1.00000
    163     -13.4010      1.00000
    164     -13.3981      1.00000
    165     -13.3961      1.00000
    166     -13.3956      1.00000
    167     -13.3950      1.00000
    168     -13.3937      1.00000
    169     -13.3919      1.00000
    170     -13.3860      1.00000
    171     -13.3841      1.00000
    172     -13.3824      1.00000
    173     -13.3750      1.00000
    174     -13.3697      1.00000
    175     -13.3564      1.00000
    176     -13.3548      1.00000
    177     -11.5421      1.00000
    178     -11.4277      1.00000
    179     -11.3607      1.00000
    180     -11.3215      1.00000
    181     -10.9317      1.00000
    182     -10.9253      1.00000
    183     -10.8096      1.00000
    184     -10.7932      1.00000
    185     -10.7853      1.00000
    186     -10.7210      1.00000
    187     -10.7020      1.00000
    188     -10.6744      1.00000
    189     -10.6589      1.00000
    190     -10.5962      1.00000
    191     -10.5556      1.00000
    192     -10.4939      1.00000
    193     -10.1707      1.00000
    194     -10.1357      1.00000
    195     -10.0975      1.00000
    196     -10.0695      1.00000
    197     -10.0217      1.00000
    198      -9.9782      1.00000
    199      -9.9287      1.00000
    200      -9.8953      1.00000
    201      -9.8246      1.00000
    202      -9.7969      1.00000
    203      -9.7648      1.00000
    204      -9.7512      1.00000
    205      -9.2412      1.00000
    206      -9.0548      1.00000
    207      -8.9222      1.00000
    208      -8.9157      1.00000
    209      -8.9056      1.00000
    210      -8.8677      1.00000
    211      -8.8586      1.00000
    212      -8.8543      1.00000
    213      -8.8333      1.00000
    214      -8.7852      1.00000
    215      -8.7787      1.00000
    216      -8.6496      1.00000
    217      -8.6031      1.00000
    218      -8.4626      1.00000
    219      -8.4170      1.00000
    220      -8.3953      1.00000
    221      -8.2108      1.00000
    222      -8.1873      1.00000
    223      -8.0753      1.00000
    224      -8.0110      1.00000
    225      -7.9889      1.00000
    226      -7.9760      1.00000
    227      -7.9703      1.00000
    228      -7.9584      1.00000
    229      -7.9559      1.00000
    230      -7.9496      1.00000
    231      -7.9339      1.00000
    232      -7.9142      1.00000
    233      -7.8794      1.00000
    234      -7.8466      1.00000
    235      -7.8436      1.00000
    236      -7.8297      1.00000
    237      -7.8141      1.00000
    238      -7.7873      1.00000
    239      -7.7622      1.00000
    240      -7.7250      1.00000
    241      -7.7052      1.00000
    242      -7.6831      1.00000
    243      -7.6224      1.00000
    244      -7.5715      1.00000
    245      -7.5536      1.00000
    246      -7.5385      1.00000
    247      -7.5214      1.00000
    248      -7.5033      1.00000
    249      -7.4736      1.00000
    250      -7.4369      1.00000
    251      -7.4035      1.00000
    252      -7.3955      1.00000
    253      -7.3771      1.00000
    254      -7.3565      1.00000
    255      -7.3340      1.00000
    256      -7.0716      1.00000
    257      -6.8620      1.00000
    258      -6.8476      1.00000
    259      -6.8453      1.00000
    260      -6.8290      1.00000
    261      -6.8153      1.00000
    262      -6.7979      1.00000
    263      -6.7928      1.00000
    264      -6.7832      1.00000
    265      -6.7666      1.00000
    266      -6.7571      1.00000
    267      -6.7340      1.00000
    268      -6.7028      1.00000
    269      -6.6835      1.00000
    270      -6.6462      1.00000
    271      -6.6296      1.00000
    272      -6.6228      1.00000
    273      -6.6018      1.00000
    274      -6.5854      1.00000
    275      -6.5696      1.00000
    276      -6.5188      1.00000
    277      -6.4766      1.00000
    278      -6.4698      1.00000
    279      -6.4647      1.00000
    280      -6.4504      1.00000
    281      -6.4385      1.00000
    282      -6.4230      1.00000
    283      -6.4186      1.00000
    284      -6.4011      1.00000
    285      -6.3977      1.00000
    286      -6.3506      1.00000
    287      -6.3358      1.00000
    288      -6.3182      1.00000
    289      -6.3033      1.00000
    290      -6.2796      1.00000
    291      -6.2725      1.00000
    292      -6.2521      1.00000
    293      -6.2218      1.00000
    294      -6.2181      1.00000
    295      -6.2102      1.00000
    296      -6.1992      1.00000
    297      -6.1709      1.00000
    298      -6.1650      1.00000
    299      -6.1247      1.00000
    300      -6.1227      1.00000
    301      -6.1047      1.00000
    302      -6.0425      1.00000
    303      -6.0078      1.00000
    304      -5.9684      1.00000
    305      -5.9014      1.00000
    306      -5.8825      1.00000
    307      -5.8651      1.00000
    308      -5.7850      1.00000
    309      -5.7730      1.00000
    310      -5.7614      1.00000
    311      -5.7423      1.00000
    312      -5.7346      1.00000
    313      -5.6065      1.00000
    314      -5.5607      1.00000
    315      -5.4722      1.00000
    316      -5.4366      1.00000
    317      -5.4153      1.00000
    318      -5.4104      1.00000
    319      -5.3925      1.00000
    320      -5.3792      1.00000
    321      -5.3738      1.00000
    322      -5.3559      1.00000
    323      -5.3432      1.00000
    324      -5.3252      1.00000
    325      -5.3163      1.00000
    326      -5.2713      1.00000
    327      -5.2501      1.00000
    328      -5.2241      1.00000
    329      -5.2065      1.00000
    330      -5.1960      1.00000
    331      -5.1514      1.00000
    332      -5.0974      1.00000
    333      -5.0522      1.00000
    334      -5.0481      1.00000
    335      -5.0109      1.00000
    336      -4.9820      1.00000
    337      -4.9808      1.00000
    338      -4.9708      1.00000
    339      -4.9672      1.00000
    340      -4.9602      1.00000
    341      -4.9471      1.00000
    342      -4.9339      1.00000
    343      -4.9143      1.00000
    344      -4.8872      1.00000
    345      -4.8553      1.00000
    346      -4.8328      1.00000
    347      -4.8132      1.00000
    348      -4.8126      1.00000
    349      -4.8009      1.00000
    350      -4.7858      1.00000
    351      -4.7730      1.00000
    352      -4.7667      1.00000
    353      -4.7565      1.00000
    354      -4.7521      1.00000
    355      -4.7403      1.00000
    356      -4.7152      1.00000
    357      -4.7138      1.00000
    358      -4.7089      1.00000
    359      -4.6852      1.00000
    360      -4.6578      1.00000
    361      -4.6517      1.00000
    362      -4.6362      1.00000
    363      -4.6046      1.00000
    364      -4.6017      1.00000
    365      -4.6005      1.00000
    366      -4.5925      1.00000
    367      -4.5877      1.00000
    368      -4.5673      1.00000
    369      -4.5314      1.00000
    370      -4.5114      1.00000
    371      -4.5003      1.00000
    372      -4.4879      1.00000
    373      -4.4789      1.00000
    374      -4.4725      1.00000
    375      -4.4666      1.00000
    376      -4.4554      1.00000
    377      -4.4493      1.00000
    378      -4.4436      1.00000
    379      -4.4372      1.00000
    380      -4.4284      1.00000
    381      -4.4100      1.00000
    382      -4.3850      1.00000
    383      -4.3755      1.00000
    384      -4.3684      1.00000
    385      -4.3605      1.00000
    386      -4.3535      1.00000
    387      -4.3442      1.00000
    388      -4.2897      1.00000
    389      -4.2810      1.00000
    390      -4.2737      1.00000
    391      -4.2637      1.00000
    392      -4.2398      1.00000
    393      -4.2038      1.00000
    394      -4.1928      1.00000
    395      -4.1744      1.00000
    396      -4.1691      1.00000
    397      -4.1642      1.00000
    398      -4.1590      1.00000
    399      -4.1464      1.00000
    400      -4.1388      1.00000
    401      -4.0873      1.00000
    402      -4.0683      1.00000
    403      -4.0517      1.00000
    404      -4.0308      1.00000
    405      -4.0243      1.00000
    406      -3.9943      1.00000
    407      -3.9705      1.00000
    408      -3.9497      1.00000
    409      -3.9378      1.00000
    410      -3.9333      1.00000
    411      -3.9152      1.00000
    412      -3.9080      1.00000
    413      -3.8982      1.00000
    414      -3.8937      1.00000
    415      -3.8837      1.00000
    416      -3.8372      1.00000
    417      -3.8244      1.00000
    418      -3.8192      1.00000
    419      -3.7858      1.00000
    420      -3.7555      1.00000
    421      -3.7471      1.00000
    422      -3.7111      1.00000
    423      -3.6945      1.00000
    424      -3.6880      1.00000
    425      -3.6797      1.00000
    426      -3.6711      1.00000
    427      -3.6681      1.00000
    428      -3.6528      1.00000
    429      -3.6439      1.00000
    430      -3.6386      1.00000
    431      -3.6190      1.00000
    432      -3.5945      1.00000
    433      -3.5866      1.00000
    434      -3.5814      1.00000
    435      -3.5719      1.00000
    436      -3.5492      1.00000
    437      -3.5376      1.00000
    438      -3.5332      1.00000
    439      -3.5183      1.00000
    440      -3.5140      1.00000
    441      -3.5018      1.00000
    442      -3.4984      1.00000
    443      -3.4785      1.00000
    444      -3.4694      1.00000
    445      -3.4645      1.00000
    446      -3.4572      1.00000
    447      -3.4387      1.00000
    448      -3.4276      1.00000
    449      -3.4173      1.00000
    450      -3.4033      1.00000
    451      -3.4022      1.00000
    452      -3.3796      1.00000
    453      -3.3695      1.00000
    454      -3.3594      1.00000
    455      -3.3412      1.00000
    456      -3.3343      1.00000
    457      -3.3187      1.00000
    458      -3.3056      1.00000
    459      -3.2959      1.00000
    460      -3.2876      1.00000
    461      -3.2778      1.00000
    462      -3.2708      1.00000
    463      -3.2478      1.00000
    464      -3.2297      1.00000
    465      -3.2204      1.00000
    466      -3.2104      1.00000
    467      -3.2008      1.00000
    468      -3.1806      1.00000
    469      -3.1646      1.00000
    470      -3.1527      1.00000
    471      -3.1398      1.00000
    472      -3.1314      1.00000
    473      -3.1222      1.00000
    474      -3.1130      1.00000
    475      -3.1042      1.00000
    476      -3.0952      1.00000
    477      -3.0875      1.00000
    478      -3.0666      1.00000
    479      -3.0642      1.00000
    480      -3.0610      1.00000
    481      -3.0492      1.00000
    482      -3.0392      1.00000
    483      -3.0339      1.00000
    484      -3.0270      1.00000
    485      -2.9987      1.00000
    486      -2.9895      1.00000
    487      -2.9752      1.00000
    488      -2.9576      1.00000
    489      -2.9451      1.00000
    490      -2.9325      1.00000
    491      -2.9290      1.00000
    492      -2.9178      1.00000
    493      -2.9090      1.00000
    494      -2.9054      1.00000
    495      -2.8916      1.00000
    496      -2.8784      1.00000
    497      -2.8717      1.00000
    498      -2.8549      1.00000
    499      -2.8510      1.00000
    500      -2.8435      1.00000
    501      -2.8047      1.00000
    502      -2.7904      1.00000
    503      -2.7775      1.00000
    504      -2.7748      1.00000
    505      -2.7652      1.00000
    506      -2.7564      1.00000
    507      -2.7492      1.00000
    508      -2.7449      1.00000
    509      -2.7428      1.00000
    510      -2.7294      1.00000
    511      -2.7195      1.00000
    512      -2.6699      1.00000
    513      -2.6472      1.00000
    514      -2.6189      1.00000
    515      -2.6141      1.00000
    516      -2.6104      1.00000
    517      -2.5994      1.00000
    518      -2.5811      1.00000
    519      -2.5698      1.00000
    520      -2.5637      1.00000
    521      -2.5517      1.00000
    522      -2.5390      1.00000
    523      -2.5351      1.00000
    524      -2.5316      1.00000
    525      -2.5117      1.00000
    526      -2.5061      1.00000
    527      -2.5046      1.00000
    528      -2.4895      1.00000
    529      -2.4846      1.00000
    530      -2.4595      1.00000
    531      -2.4409      1.00000
    532      -2.4368      1.00000
    533      -2.4331      1.00000
    534      -2.4231      1.00000
    535      -2.4072      1.00000
    536      -2.4007      1.00000
    537      -2.3325      1.00000
    538      -2.3016      1.00000
    539      -2.2663      1.00000
    540      -2.2614      1.00000
    541      -2.2458      1.00000
    542      -2.2374      1.00000
    543      -2.2135      1.00000
    544      -2.1752      1.00000
    545      -2.1700      1.00000
    546      -2.1594      1.00000
    547      -2.1326      1.00000
    548      -2.1043      1.00000
    549      -2.0823      1.00000
    550      -2.0656      1.00000
    551      -2.0498      1.00000
    552      -2.0465      1.00000
    553      -2.0368      1.00000
    554      -2.0264      1.00000
    555      -2.0155      1.00000
    556      -2.0126      1.00000
    557      -1.9961      1.00000
    558      -1.9584      1.00000
    559      -1.9524      1.00000
    560      -1.8856      1.00000
    561       4.5021      0.00000
    562       4.5675      0.00000
    563       4.9388      0.00000
    564       5.0357      0.00000
    565       5.0613      0.00000
    566       5.8356      0.00000
    567       7.1075      0.00000
    568       7.1257      0.00000
    569       7.1633      0.00000
    570       7.1877      0.00000
    571       7.2107      0.00000
    572       7.2488      0.00000
    573       7.3066      0.00000
    574       7.3997      0.00000
    575       7.4278      0.00000
    576       7.5371      0.00000
    577       7.5400      0.00000
    578       7.5566      0.00000
    579       7.9435      0.00000
    580       8.2943      0.00000
    581       8.3587      0.00000
    582       8.3944      0.00000
    583       8.3996      0.00000
    584       8.4265      0.00000
    585       8.4567      0.00000
    586       8.4626      0.00000
    587       8.5580      0.00000
    588       8.5719      0.00000
    589       8.5911      0.00000
    590       8.6558      0.00000
    591       8.6946      0.00000
    592       8.7914      0.00000
    593       8.8613      0.00000
    594       8.8720      0.00000
    595       8.8747      0.00000
    596       8.9875      0.00000
    597       9.0081      0.00000
    598       9.0996      0.00000
    599       9.1132      0.00000
    600       9.1609      0.00000
    601       9.1948      0.00000
    602       9.2151      0.00000
    603       9.2214      0.00000
    604       9.2486      0.00000
    605       9.2688      0.00000
    606       9.2751      0.00000
    607       9.2835      0.00000
    608       9.2919      0.00000
    609       9.3297      0.00000
    610       9.3634      0.00000
    611       9.3731      0.00000
    612       9.3869      0.00000
    613       9.4022      0.00000
    614       9.4066      0.00000
    615       9.4352      0.00000
    616       9.4510      0.00000
    617       9.4787      0.00000
    618       9.4982      0.00000
    619       9.5038      0.00000
    620       9.5487      0.00000
    621       9.5903      0.00000
    622       9.6041      0.00000
    623       9.6317      0.00000
    624       9.6464      0.00000
    625       9.6729      0.00000
    626       9.6920      0.00000
    627       9.7135      0.00000
    628       9.7352      0.00000
    629       9.7418      0.00000
    630       9.7641      0.00000
    631       9.7804      0.00000
    632       9.7823      0.00000
    633       9.7953      0.00000
    634       9.8056      0.00000
    635       9.8128      0.00000
    636       9.8175      0.00000
    637       9.8273      0.00000
    638       9.8523      0.00000
    639       9.8719      0.00000
    640       9.8949      0.00000
    641       9.9291      0.00000
    642       9.9376      0.00000
    643       9.9435      0.00000
    644       9.9744      0.00000
    645       9.9944      0.00000
    646      10.0577      0.00000
    647      10.0912      0.00000
    648      10.1001      0.00000
    649      10.1257      0.00000
    650      10.1318      0.00000
    651      10.1653      0.00000
    652      10.1890      0.00000
    653      10.2090      0.00000
    654      10.2225      0.00000
    655      10.2546      0.00000
    656      10.2649      0.00000
    657      10.3204      0.00000
    658      10.3290      0.00000
    659      10.3403      0.00000
    660      10.3537      0.00000
    661      10.3570      0.00000
    662      10.3630      0.00000
    663      10.3700      0.00000
    664      10.3880      0.00000
    665      10.4127      0.00000
    666      10.4369      0.00000
    667      10.5055      0.00000
    668      10.5172      0.00000
    669      10.5368      0.00000
    670      10.5498      0.00000
    671      10.5660      0.00000
    672      10.5674      0.00000
    673      10.5763      0.00000
    674      10.6022      0.00000
    675      10.6183      0.00000
    676      10.6245      0.00000
    677      10.6530      0.00000
    678      10.6828      0.00000
    679      10.6908      0.00000
    680      10.7045      0.00000
    681      10.7156      0.00000
    682      10.7180      0.00000
    683      10.7473      0.00000
    684      10.7639      0.00000
    685      10.8192      0.00000
    686      10.8665      0.00000
    687      10.9004      0.00000
    688      10.9022      0.00000
    689      10.9207      0.00000
    690      10.9415      0.00000
    691      10.9464      0.00000
    692      10.9552      0.00000
    693      10.9687      0.00000
    694      10.9804      0.00000
    695      11.0193      0.00000
    696      11.0333      0.00000
    697      11.0414      0.00000
    698      11.0655      0.00000
    699      11.1241      0.00000
    700      11.1880      0.00000
    701      11.1937      0.00000
    702      11.1986      0.00000
    703      11.2030      0.00000
    704      11.2210      0.00000
    705      11.2382      0.00000
    706      11.2465      0.00000
    707      11.2825      0.00000
    708      11.3043      0.00000
    709      11.3627      0.00000
    710      11.3925      0.00000
    711      11.4082      0.00000
    712      11.4280      0.00000
    713      11.4346      0.00000
    714      11.4498      0.00000
    715      11.4811      0.00000
    716      11.5015      0.00000
    717      11.5157      0.00000
    718      11.5276      0.00000
    719      11.5421      0.00000
    720      11.5502      0.00000
    721      11.5619      0.00000
    722      11.6262      0.00000
    723      11.6389      0.00000
    724      11.6663      0.00000
    725      11.6776      0.00000
    726      11.6941      0.00000
    727      11.7010      0.00000
    728      11.7253      0.00000
    729      11.7893      0.00000
    730      11.8118      0.00000
    731      11.8411      0.00000
    732      11.8640      0.00000
    733      11.8808      0.00000
    734      11.8865      0.00000
    735      11.8979      0.00000
    736      11.9128      0.00000
    737      11.9395      0.00000
    738      11.9489      0.00000
    739      11.9641      0.00000
    740      11.9719      0.00000
    741      11.9873      0.00000
    742      12.0034      0.00000
    743      12.0265      0.00000
    744      12.0452      0.00000
    745      12.0748      0.00000
    746      12.0863      0.00000
    747      12.1199      0.00000
    748      12.1353      0.00000
    749      12.1459      0.00000
    750      12.1634      0.00000
    751      12.1852      0.00000
    752      12.1938      0.00000
    753      12.2434      0.00000
    754      12.2529      0.00000
    755      12.2694      0.00000
    756      12.2912      0.00000
    757      12.2996      0.00000
    758      12.3218      0.00000
    759      12.3605      0.00000
    760      12.3878      0.00000
    761      12.4011      0.00000
    762      12.4478      0.00000
    763      12.4737      0.00000
    764      12.5453      0.00000
    765      12.5618      0.00000
    766      12.6173      0.00000
    767      12.6258      0.00000
    768      12.7115      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
-14.236  -0.000  -0.014 -13.272  -0.000  -0.012   0.001  -0.001
 -0.000 -14.259  -0.004  -0.000 -13.292  -0.004  -0.001   0.002
 -0.014  -0.004 -14.267  -0.012  -0.004 -13.299   0.001  -0.001
-13.272  -0.000  -0.012 -12.371  -0.000  -0.011   0.001  -0.001
 -0.000 -13.292  -0.004  -0.000 -12.390  -0.003  -0.001   0.002
 -0.012  -0.004 -13.299  -0.011  -0.003 -12.396   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.605
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.605  13.694
 -0.002   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   0.003   0.002   0.001  -0.002
  0.000  -0.001   0.005   0.000  -0.001   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
-14.236  -0.000  -0.014 -13.272  -0.000  -0.012   0.001  -0.002
 -0.000 -14.259  -0.004  -0.000 -13.292  -0.004  -0.001   0.002
 -0.014  -0.004 -14.267  -0.012  -0.004 -13.299   0.001  -0.001
-13.272  -0.000  -0.012 -12.371  -0.000  -0.011   0.001  -0.002
 -0.000 -13.292  -0.004  -0.000 -12.389  -0.003  -0.001   0.002
 -0.012  -0.004 -13.299  -0.011  -0.003 -12.396   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.605
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.605  13.694
 -0.002   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   0.003   0.002   0.001  -0.002
  0.000  -0.001   0.005   0.000  -0.001   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
  2.817   0.078  -0.141  -0.824  -0.081   0.129   0.041  -0.001   0.010   0.004   0.012  -0.004  -0.018
  0.078   2.589  -0.019  -0.081  -0.615   0.015  -0.057   0.000  -0.005   0.030  -0.015  -0.001  -0.012
 -0.141  -0.019   2.475   0.129   0.015  -0.508   0.033  -0.000  -0.010  -0.004  -0.011  -0.025   0.008
 -0.824  -0.081   0.129   0.839   0.084  -0.115  -0.046  -0.002  -0.008  -0.005  -0.012   0.004   0.014
 -0.081  -0.615   0.015   0.084   0.652  -0.010   0.062   0.003   0.004  -0.026   0.013   0.001   0.011
  0.129   0.015  -0.508  -0.115  -0.010   0.552  -0.037  -0.002   0.010   0.004   0.009   0.021  -0.005
  0.041  -0.057   0.033  -0.046   0.062  -0.037   0.234   0.012  -0.009   0.007  -0.002  -0.001  -0.012
 -0.001   0.000  -0.000  -0.002   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.005  -0.010  -0.008   0.004   0.010  -0.009  -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
  0.012  -0.015  -0.011  -0.012   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.018  -0.012   0.008   0.014   0.011  -0.005  -0.012  -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  -0.006  -0.003   0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.002   0.000  -0.003  -0.002  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.001   0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.006  -0.003   0.000   0.006   0.003  -0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.002  -0.000   0.003   0.002   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.096
    2        0.034   6.035   0.032   6.101
    3        0.034   6.037   0.033   6.103
    4        0.034   6.035   0.032   6.101
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.034   6.035   0.032   6.101
    8        0.033   6.033   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.032   6.032   0.030   6.095
   14        0.034   6.036   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.096
   17        0.426   0.473   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.423   0.468   0.000   0.891
   26        0.424   0.469   0.000   0.892
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.890
   29        0.423   0.468   0.000   0.891
   30        0.423   0.466   0.000   0.889
   31        0.422   0.465   0.000   0.887
   32        0.664   1.026   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.663   1.024   0.000   1.688
   35        0.662   1.021   0.000   1.684
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.028   0.000   1.692
   41        0.664   1.025   0.000   1.689
   42        0.664   1.026   0.000   1.690
   43        0.664   1.026   0.000   1.690
   44        0.667   1.033   0.000   1.700
   45        0.664   1.026   0.000   1.689
   46        0.664   1.025   0.000   1.688
   47        0.664   1.025   0.000   1.688
   48        0.668   1.033   0.000   1.701
   49        0.669   1.032   0.000   1.701
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.025   0.000   1.690
   53        0.667   1.031   0.000   1.698
   54        0.665   1.026   0.000   1.691
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.692
   57        0.665   1.025   0.000   1.690
   58        0.665   1.026   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.665   1.026   0.000   1.691
   64        0.669   1.030   0.000   1.699
   65        0.668   1.028   0.000   1.696
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.692
   68        0.667   1.026   0.000   1.692
   69        0.666   1.025   0.000   1.691
   70        0.666   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.694
   74        0.669   1.029   0.000   1.698
   75        0.667   1.026   0.000   1.693
   76        0.666   1.025   0.000   1.691
   77        0.667   1.026   0.000   1.692
   78        0.667   1.028   0.000   1.695
   79        0.667   1.026   0.000   1.692
   80        1.558   3.700   0.000   5.257
   81        1.557   3.696   0.000   5.252
   82        1.557   3.696   0.000   5.253
   83        1.557   3.696   0.000   5.253
   84        1.561   3.649   0.000   5.211
   85        1.557   3.696   0.000   5.253
   86        1.557   3.696   0.000   5.252
   87        1.557   3.696   0.000   5.252
   88        1.557   3.696   0.000   5.253
   89        1.557   3.696   0.000   5.253
   90        1.556   3.696   0.000   5.252
   91        1.556   3.695   0.000   5.251
   92        1.557   3.696   0.000   5.252
   93        1.557   3.696   0.000   5.252
   94        1.557   3.696   0.000   5.254
   95        1.557   3.697   0.000   5.253
   96        1.558   3.735   0.000   5.294
   97        1.558   3.731   0.000   5.289
   98        1.557   3.729   0.000   5.286
   99        1.557   3.727   0.000   5.284
  100        1.557   3.728   0.000   5.285
  101        1.557   3.728   0.000   5.285
  102        1.557   3.728   0.000   5.285
  103        1.557   3.729   0.000   5.286
  104        1.557   3.729   0.000   5.286
  105        1.557   3.729   0.000   5.286
  106        1.558   3.727   0.000   5.285
  107        1.557   3.730   0.000   5.287
  108        1.557   3.727   0.000   5.284
  109        1.557   3.728   0.000   5.285
  110        1.557   3.728   0.000   5.285
  111        1.557   3.727   0.000   5.284
  112        1.558   3.704   0.000   5.262
  113        1.562   3.647   0.000   5.209
  114        1.558   3.699   0.000   5.256
  115        1.558   3.699   0.000   5.256
  116        1.558   3.699   0.000   5.256
  117        1.558   3.701   0.000   5.258
  118        1.558   3.700   0.000   5.258
  119        1.558   3.700   0.000   5.258
  120        1.558   3.700   0.000   5.258
  121        1.557   3.699   0.000   5.256
  122        1.558   3.701   0.000   5.259
  123        1.558   3.702   0.000   5.260
  124        1.558   3.699   0.000   5.257
  125        1.558   3.700   0.000   5.258
  126        1.558   3.699   0.000   5.256
  127        1.558   3.699   0.000   5.257
  128        1.556   3.744   0.000   5.300
  129        1.555   3.742   0.000   5.297
  130        1.556   3.746   0.000   5.302
  131        1.556   3.746   0.000   5.302
  132        1.556   3.746   0.000   5.302
  133        1.556   3.746   0.000   5.302
  134        1.555   3.745   0.000   5.300
  135        1.556   3.746   0.000   5.301
  136        1.556   3.746   0.000   5.301
  137        1.556   3.747   0.000   5.302
  138        1.556   3.748   0.000   5.303
  139        1.556   3.746   0.000   5.301
  140        1.556   3.745   0.000   5.300
  141        1.556   3.745   0.000   5.301
  142        1.556   3.752   0.000   5.308
  143        1.556   3.747   0.000   5.302
  144        1.565   3.632   0.000   5.197
  145        1.561   3.686   0.000   5.247
  146        1.560   3.681   0.000   5.241
  147        1.560   3.681   0.000   5.241
  148        1.560   3.680   0.000   5.241
  149        1.561   3.680   0.000   5.241
  150        1.561   3.680   0.000   5.241
  151        1.561   3.680   0.000   5.241
  152        1.560   3.680   0.000   5.241
  153        1.561   3.680   0.000   5.241
  154        1.560   3.683   0.000   5.243
  155        1.561   3.682   0.000   5.242
  156        1.560   3.680   0.000   5.240
  157        1.561   3.679   0.000   5.240
  158        1.560   3.681   0.000   5.241
  159        1.560   3.679   0.000   5.239
  160        1.562   3.724   0.000   5.286
  161        1.562   3.720   0.000   5.282
  162        1.561   3.723   0.000   5.284
  163        1.561   3.722   0.000   5.283
  164        1.561   3.723   0.000   5.284
  165        1.561   3.724   0.000   5.285
  166        1.561   3.723   0.000   5.284
  167        1.561   3.723   0.000   5.285
  168        1.561   3.724   0.000   5.285
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.723   0.000   5.285
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.723   0.000   5.284
  175        1.561   3.724   0.000   5.285
  176        1.561   3.687   0.000   5.248
  177        1.561   3.687   0.000   5.248
  178        1.566   3.632   0.000   5.197
  179        1.561   3.688   0.000   5.248
  180        1.561   3.687   0.000   5.248
  181        1.561   3.685   0.000   5.246
  182        1.561   3.688   0.000   5.249
  183        1.561   3.686   0.000   5.247
  184        1.560   3.692   0.000   5.252
  185        1.561   3.689   0.000   5.250
  186        1.561   3.687   0.000   5.248
  187        1.561   3.688   0.000   5.248
  188        1.561   3.687   0.000   5.248
  189        1.560   3.685   0.000   5.245
  190        1.561   3.687   0.000   5.248
  191        1.561   3.687   0.000   5.248
  192        1.559   3.732   0.000   5.292
  193        1.559   3.731   0.000   5.291
  194        1.559   3.730   0.000   5.289
  195        1.559   3.731   0.000   5.291
  196        1.559   3.732   0.000   5.291
  197        1.559   3.732   0.000   5.291
  198        1.559   3.733   0.000   5.292
  199        1.560   3.733   0.000   5.293
  200        1.560   3.733   0.000   5.293
  201        1.559   3.734   0.000   5.293
  202        1.559   3.732   0.000   5.291
  203        1.560   3.732   0.000   5.292
  204        1.559   3.732   0.000   5.291
  205        1.561   3.738   0.000   5.299
  206        1.559   3.732   0.000   5.291
  207        1.559   3.732   0.000   5.292
  208        0.443   0.676   5.754   6.872
--------------------------------------------------
tot        238.794 628.408   6.255 873.457



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.001   0.000   0.001
   18        0.000   0.001   0.000   0.001
   19        0.000   0.001   0.000   0.001
   20        0.000   0.000   0.000   0.001
   21        0.000   0.001   0.000   0.001
   22        0.000   0.001   0.000   0.001
   23        0.000   0.001   0.000   0.001
   24        0.000   0.001   0.000   0.001
   25        0.000   0.001   0.000   0.001
   26        0.000   0.000   0.000   0.000
   27        0.000   0.001   0.000   0.001
   28        0.000   0.001   0.000   0.001
   29        0.000   0.001   0.000   0.001
   30        0.000   0.000   0.000   0.001
   31        0.000   0.001   0.000   0.001
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.008
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.001
   49        0.003   0.006   0.000   0.009
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65        0.000   0.001   0.000   0.001
   66        0.000   0.001   0.000   0.001
   67        0.000   0.001   0.000   0.001
   68        0.000   0.001   0.000   0.001
   69        0.000   0.001   0.000   0.002
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.001
   72        0.000   0.001   0.000   0.001
   73        0.000   0.001   0.000   0.001
   74        0.003   0.006   0.000   0.009
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000   0.001   0.000   0.002
   78        0.000   0.001   0.000   0.001
   79        0.000   0.001   0.000   0.002
   80       -0.000  -0.004   0.000  -0.004
   81       -0.000  -0.004   0.000  -0.004
   82       -0.000  -0.004   0.000  -0.004
   83       -0.000  -0.003   0.000  -0.003
   84        0.009   0.101   0.000   0.110
   85       -0.000  -0.004   0.000  -0.004
   86       -0.000  -0.003   0.000  -0.004
   87       -0.000  -0.004   0.000  -0.004
   88       -0.000  -0.003   0.000  -0.003
   89       -0.000  -0.005   0.000  -0.005
   90       -0.000  -0.002   0.000  -0.003
   91       -0.000  -0.004   0.000  -0.004
   92       -0.000  -0.004   0.000  -0.004
   93       -0.000  -0.003   0.000  -0.003
   94       -0.000  -0.003   0.000  -0.003
   95       -0.000  -0.003   0.000  -0.004
   96        0.000   0.001   0.000   0.001
   97        0.000   0.000   0.000   0.001
   98       -0.000  -0.002   0.000  -0.002
   99       -0.000  -0.002   0.000  -0.002
  100       -0.000  -0.002   0.000  -0.002
  101       -0.000  -0.002   0.000  -0.002
  102       -0.000  -0.002   0.000  -0.002
  103       -0.000  -0.002   0.000  -0.002
  104       -0.000  -0.002   0.000  -0.002
  105       -0.000  -0.002   0.000  -0.002
  106        0.000   0.002   0.000   0.002
  107       -0.000  -0.002   0.000  -0.002
  108       -0.000  -0.002   0.000  -0.002
  109       -0.000  -0.002   0.000  -0.002
  110       -0.000  -0.002   0.000  -0.002
  111       -0.000  -0.002   0.000  -0.002
  112       -0.000  -0.007   0.000  -0.007
  113        0.009   0.082   0.000   0.090
  114       -0.000  -0.008   0.000  -0.008
  115       -0.000  -0.008   0.000  -0.008
  116       -0.000  -0.009   0.000  -0.009
  117       -0.000  -0.005   0.000  -0.005
  118       -0.000  -0.010   0.000  -0.010
  119       -0.000  -0.008   0.000  -0.008
  120       -0.000  -0.007   0.000  -0.007
  121       -0.000  -0.008   0.000  -0.008
  122       -0.000  -0.007   0.000  -0.007
  123       -0.000  -0.004   0.000  -0.004
  124       -0.000  -0.006   0.000  -0.006
  125       -0.000  -0.009   0.000  -0.009
  126       -0.000  -0.009   0.000  -0.009
  127       -0.000  -0.007   0.000  -0.008
  128       -0.000  -0.002   0.000  -0.002
  129       -0.000  -0.003   0.000  -0.003
  130       -0.000  -0.003   0.000  -0.003
  131       -0.000  -0.003   0.000  -0.003
  132       -0.000  -0.003   0.000  -0.003
  133       -0.000  -0.003   0.000  -0.003
  134       -0.000  -0.003   0.000  -0.003
  135       -0.000  -0.002   0.000  -0.002
  136       -0.000  -0.003   0.000  -0.003
  137       -0.000  -0.003   0.000  -0.003
  138       -0.000  -0.006   0.000  -0.006
  139       -0.000  -0.002   0.000  -0.003
  140       -0.000  -0.003   0.000  -0.003
  141       -0.000  -0.003   0.000  -0.004
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.003   0.000  -0.003
  144        0.008   0.110   0.000   0.118
  145       -0.000  -0.020   0.000  -0.021
  146       -0.000  -0.020   0.000  -0.021
  147       -0.000  -0.018   0.000  -0.019
  148       -0.000  -0.018   0.000  -0.019
  149       -0.000  -0.022   0.000  -0.023
  150       -0.000  -0.022   0.000  -0.022
  151       -0.000  -0.020   0.000  -0.021
  152       -0.000  -0.020   0.000  -0.020
  153       -0.000  -0.021   0.000  -0.022
  154       -0.000  -0.012   0.000  -0.012
  155       -0.000  -0.018   0.000  -0.018
  156       -0.000  -0.020   0.000  -0.020
  157       -0.001  -0.027   0.000  -0.028
  158       -0.000  -0.014   0.000  -0.014
  159       -0.000  -0.022   0.000  -0.023
  160        0.000  -0.001   0.000  -0.001
  161        0.000  -0.002   0.000  -0.002
  162       -0.000  -0.001   0.000  -0.001
  163       -0.000  -0.001   0.000  -0.001
  164       -0.000  -0.001   0.000  -0.001
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.001   0.000  -0.001
  167       -0.000  -0.001   0.000  -0.001
  168       -0.000  -0.001   0.000  -0.001
  169       -0.000  -0.001   0.000  -0.001
  170       -0.000  -0.001   0.000  -0.001
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.002   0.000  -0.002
  173       -0.000  -0.001   0.000  -0.001
  174       -0.000  -0.001   0.000  -0.001
  175       -0.000  -0.001   0.000  -0.001
  176       -0.000  -0.022   0.000  -0.022
  177       -0.000  -0.022   0.000  -0.023
  178        0.009   0.089   0.000   0.098
  179       -0.000  -0.018   0.000  -0.019
  180       -0.000  -0.022   0.000  -0.022
  181       -0.001  -0.029   0.000  -0.029
  182       -0.000  -0.015   0.000  -0.015
  183       -0.001  -0.024   0.000  -0.025
  184        0.000  -0.002   0.000  -0.002
  185       -0.000  -0.021   0.000  -0.022
  186       -0.000  -0.022   0.000  -0.023
  187       -0.000  -0.020   0.000  -0.021
  188       -0.000  -0.020   0.000  -0.021
  189       -0.001  -0.024   0.000  -0.024
  190       -0.001  -0.023   0.000  -0.024
  191       -0.000  -0.022   0.000  -0.023
  192       -0.000  -0.002   0.000  -0.002
  193       -0.000  -0.002   0.000  -0.002
  194       -0.000  -0.002   0.000  -0.002
  195       -0.000  -0.001   0.000  -0.001
  196       -0.000  -0.002   0.000  -0.002
  197       -0.000  -0.002   0.000  -0.002
  198       -0.000  -0.002   0.000  -0.002
  199       -0.000  -0.002   0.000  -0.002
  200       -0.000  -0.002   0.000  -0.002
  201       -0.000  -0.003   0.000  -0.003
  202       -0.000  -0.002   0.000  -0.002
  203       -0.000  -0.002   0.000  -0.002
  204       -0.000  -0.002   0.000  -0.002
  205        0.000   0.001   0.000   0.001
  206       -0.000  -0.002   0.000  -0.002
  207       -0.000  -0.002   0.000  -0.002
  208        0.009   0.068   4.192   4.268
--------------------------------------------------
tot          0.051  -0.375   4.192   3.868

    FORLOC:  cpu time      0.0219: real time      0.0220
    FORHF :  cpu time    154.5483: real time    155.4275
    FORNL :  cpu time      0.7198: real time      0.7244
    STRESS:  cpu time      2.1151: real time      2.1357
    FORCOR:  cpu time      0.1961: real time      0.1971
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14539.57517-13326.16838-14546.16632   334.63977  -207.23257   905.07307
  Hartree  8680.14891  9763.94759  8648.82337   201.15964  -164.63394   714.18032
  E(xc)   -3260.90164 -3256.85427 -3259.80965    -1.06461    -0.06045     0.22508
  Local   -9980.76149-12267.13387 -9917.95376  -527.85924   377.95802 -1614.94274
  n-local  -529.31539  -582.52678  -548.04876    15.01922     0.18462    -1.85540
  augment   650.83107   658.95385   652.95013    -4.09698    -0.09728    -0.77405
  Kinetic 19614.53886 19638.85696 19615.05166   -14.53858     4.62621    -2.96707
  Fock    -3082.25954 -3080.51872 -3082.30644     0.24129    -0.96178     0.52884
  -------------------------------------------------------------------------------------
  Total     -50.07401   -54.22324   -40.23939     3.50050     9.78283    -0.53195
  in kB     -26.47116   -28.66461   -21.27218     1.85051     5.17160    -0.28121
  external pressure =      -25.47 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
 -----------------------------------------------------------------------------------------------
   0.377E+01 -.246E+02 0.289E+02   -.406E+01 0.242E+02 -.285E+02   0.218E+00 0.279E+00 -.328E+00
   0.181E+01 -.720E+01 0.183E+02   -.215E+01 0.690E+01 -.179E+02   0.247E+00 0.223E+00 -.324E+00
   -.102E+02 0.188E+02 0.336E+02   0.986E+01 -.189E+02 -.331E+02   0.235E+00 0.138E+00 -.419E+00
   0.375E+01 -.787E+01 0.285E+02   -.403E+01 0.757E+01 -.279E+02   0.203E+00 0.229E+00 -.389E+00
   0.557E+01 -.658E+01 0.299E+02   -.581E+01 0.633E+01 -.293E+02   0.179E+00 0.184E+00 -.403E+00
   0.603E+01 -.458E+01 0.236E+02   -.625E+01 0.432E+01 -.231E+02   0.178E+00 0.194E+00 -.369E+00
   0.798E+01 -.282E+01 0.272E+02   -.834E+01 0.259E+01 -.267E+02   0.266E+00 0.173E+00 -.361E+00
   0.555E+01 -.577E+01 0.271E+02   -.580E+01 0.551E+01 -.266E+02   0.195E+00 0.198E+00 -.393E+00
   -.163E+00 0.243E+01 -.240E+02   0.460E+00 -.221E+01 0.235E+02   -.212E+00 -.174E+00 0.392E+00
   -.569E+00 0.731E+01 -.283E+02   0.789E+00 -.708E+01 0.278E+02   -.168E+00 -.176E+00 0.384E+00
   -.524E+01 0.110E+02 -.230E+02   0.547E+01 -.107E+02 0.225E+02   -.172E+00 -.195E+00 0.396E+00
   -.269E+01 0.636E+01 -.273E+02   0.299E+01 -.608E+01 0.267E+02   -.225E+00 -.210E+00 0.381E+00
   -.871E+01 0.142E+01 -.227E+02   0.899E+01 -.118E+01 0.222E+02   -.218E+00 -.189E+00 0.363E+00
   -.156E+02 0.118E+02 -.546E+02   0.159E+02 -.116E+02 0.540E+02   -.163E+00 -.195E+00 0.486E+00
   -.336E+01 0.853E+01 -.268E+02   0.366E+01 -.821E+01 0.263E+02   -.223E+00 -.235E+00 0.376E+00
   -.628E+01 0.220E+01 -.274E+02   0.652E+01 -.195E+01 0.269E+02   -.181E+00 -.188E+00 0.372E+00
   -.143E+02 -.364E+01 -.548E+01   0.134E+02 0.337E+01 0.488E+01   0.950E+00 0.272E+00 0.735E+00
   -.122E+02 -.700E+01 -.590E+01   0.116E+02 0.632E+01 0.520E+01   0.740E+00 0.745E+00 0.835E+00
   -.120E+02 -.749E+01 -.612E+01   0.114E+02 0.680E+01 0.549E+01   0.760E+00 0.778E+00 0.763E+00
   -.105E+02 -.822E+01 -.468E+01   0.101E+02 0.748E+01 0.411E+01   0.430E+00 0.785E+00 0.679E+00
   -.114E+02 -.683E+01 -.713E+01   0.108E+02 0.621E+01 0.643E+01   0.724E+00 0.675E+00 0.850E+00
   -.115E+02 -.603E+01 -.496E+01   0.108E+02 0.536E+01 0.436E+01   0.763E+00 0.727E+00 0.739E+00
   -.119E+02 -.673E+01 -.521E+01   0.113E+02 0.616E+01 0.464E+01   0.773E+00 0.679E+00 0.715E+00
   0.125E+02 0.772E+01 0.624E+01   -.119E+02 -.706E+01 -.554E+01   -.761E+00 -.732E+00 -.826E+00
   0.128E+02 0.533E+01 0.544E+01   -.122E+02 -.471E+01 -.483E+01   -.760E+00 -.668E+00 -.742E+00
   0.142E+02 0.641E+01 0.898E+01   -.136E+02 -.569E+01 -.852E+01   -.704E+00 -.708E+00 -.540E+00
   0.130E+02 0.857E+01 0.484E+01   -.124E+02 -.796E+01 -.418E+01   -.774E+00 -.704E+00 -.772E+00
   0.117E+02 0.728E+01 0.461E+01   -.111E+02 -.660E+01 -.403E+01   -.828E+00 -.760E+00 -.695E+00
   0.999E+01 0.168E+01 0.239E+01   -.931E+01 -.100E+01 -.180E+01   -.772E+00 -.696E+00 -.769E+00
   0.123E+02 0.694E+01 0.700E+01   -.116E+02 -.629E+01 -.636E+01   -.884E+00 -.740E+00 -.733E+00
   0.112E+02 0.910E+01 0.284E+01   -.105E+02 -.856E+01 -.228E+01   -.820E+00 -.603E+00 -.686E+00
   -.191E+02 -.137E+02 -.184E+02   0.212E+02 0.137E+02 0.180E+02   -.206E+01 -.824E-01 0.420E+00
   -.171E+02 -.181E+02 -.213E+02   0.192E+02 0.185E+02 0.207E+02   -.208E+01 -.321E+00 0.557E+00
   -.225E+02 -.119E+02 -.118E+02   0.246E+02 0.120E+02 0.113E+02   -.210E+01 -.126E+00 0.548E+00
   -.190E+02 -.598E+01 -.228E+02   0.212E+02 0.603E+01 0.222E+02   -.218E+01 -.103E+00 0.535E+00
   -.189E+02 -.109E+02 -.183E+02   0.210E+02 0.111E+02 0.177E+02   -.207E+01 -.227E+00 0.636E+00
   -.186E+02 -.141E+02 -.176E+02   0.208E+02 0.143E+02 0.171E+02   -.214E+01 -.289E+00 0.505E+00
   -.176E+02 -.123E+02 -.160E+02   0.198E+02 0.126E+02 0.154E+02   -.213E+01 -.315E+00 0.588E+00
   -.179E+02 -.105E+02 -.184E+02   0.201E+02 0.107E+02 0.178E+02   -.212E+01 -.258E+00 0.553E+00
   0.263E+02 0.109E+02 0.189E+02   -.289E+02 -.111E+02 -.184E+02   0.251E+01 0.255E+00 -.532E+00
   0.207E+02 0.122E+02 0.189E+02   -.227E+02 -.124E+02 -.181E+02   0.200E+01 0.242E+00 -.752E+00
   0.191E+02 0.143E+02 0.186E+02   -.212E+02 -.144E+02 -.180E+02   0.207E+01 0.165E+00 -.564E+00
   0.194E+02 0.125E+02 0.183E+02   -.214E+02 -.127E+02 -.178E+02   0.201E+01 0.265E+00 -.482E+00
   -.439E+00 0.848E+01 0.193E+02   -.194E+01 -.928E+01 -.184E+02   0.243E+01 0.834E+00 -.878E+00
   0.185E+02 0.116E+02 0.173E+02   -.206E+02 -.119E+02 -.167E+02   0.204E+01 0.310E+00 -.533E+00
   0.188E+02 0.115E+02 0.187E+02   -.209E+02 -.117E+02 -.180E+02   0.206E+01 0.220E+00 -.642E+00
   0.184E+02 0.116E+02 0.175E+02   -.206E+02 -.117E+02 -.168E+02   0.211E+01 0.234E+00 -.615E+00
   -.734E+01 0.517E+01 -.219E+02   0.972E+01 -.532E+01 0.197E+02   -.240E+01 0.150E+00 0.228E+01
   0.535E+01 0.505E+01 -.384E+02   -.266E+01 -.524E+01 0.361E+02   -.284E+01 0.186E+00 0.246E+01
   -.991E+01 0.120E+02 -.227E+02   0.121E+02 -.117E+02 0.202E+02   -.220E+01 -.221E+00 0.251E+01
   -.930E+01 0.896E+01 -.269E+02   0.115E+02 -.884E+01 0.243E+02   -.218E+01 -.903E-01 0.262E+01
   -.848E+01 0.827E+01 -.253E+02   0.106E+02 -.813E+01 0.228E+02   -.218E+01 -.131E+00 0.254E+01
   -.130E+02 0.730E+01 -.292E+02   0.149E+02 -.724E+01 0.263E+02   -.182E+01 -.247E-01 0.289E+01
   -.682E+01 0.104E+02 -.243E+02   0.905E+01 -.101E+02 0.218E+02   -.226E+01 -.224E+00 0.261E+01
   -.759E+01 0.103E+02 -.249E+02   0.980E+01 -.100E+02 0.224E+02   -.223E+01 -.249E+00 0.252E+01
   0.128E+02 -.136E+02 0.267E+02   -.151E+02 0.134E+02 -.242E+02   0.226E+01 0.184E+00 -.254E+01
   0.929E+01 -.918E+01 0.231E+02   -.115E+02 0.900E+01 -.207E+02   0.225E+01 0.130E+00 -.245E+01
   0.914E+01 -.329E+01 0.245E+02   -.115E+02 0.295E+01 -.219E+02   0.236E+01 0.308E+00 -.256E+01
   0.720E+01 -.977E+01 0.276E+02   -.965E+01 0.949E+01 -.250E+02   0.243E+01 0.269E+00 -.250E+01
   0.226E+01 -.166E+02 0.249E+02   -.449E+01 0.163E+02 -.224E+02   0.227E+01 0.292E+00 -.254E+01
   0.732E+01 -.873E+01 0.237E+02   -.955E+01 0.848E+01 -.211E+02   0.225E+01 0.186E+00 -.260E+01
   0.764E+01 -.682E+01 0.257E+02   -.978E+01 0.664E+01 -.231E+02   0.218E+01 0.167E+00 -.259E+01
   0.796E+01 -.982E+01 0.263E+02   -.101E+02 0.960E+01 -.236E+02   0.217E+01 0.193E+00 -.264E+01
   0.273E+01 -.225E+02 0.792E+01   -.596E+01 0.212E+02 -.596E+01   0.319E+01 0.129E+01 -.212E+01
   0.493E+00 -.984E+01 -.155E+02   -.361E+01 0.808E+01 0.177E+02   0.319E+01 0.178E+01 -.221E+01
   0.536E+00 -.140E+02 -.121E+02   -.352E+01 0.122E+02 0.139E+02   0.310E+01 0.183E+01 -.183E+01
   0.186E+01 -.180E+02 -.138E+02   -.488E+01 0.160E+02 0.155E+02   0.310E+01 0.201E+01 -.182E+01
   0.766E+00 -.189E+02 -.116E+02   -.376E+01 0.170E+02 0.134E+02   0.309E+01 0.194E+01 -.183E+01
   0.219E+01 -.155E+02 -.140E+02   -.506E+01 0.137E+02 0.159E+02   0.301E+01 0.185E+01 -.192E+01
   0.160E+01 -.146E+02 -.114E+02   -.468E+01 0.128E+02 0.132E+02   0.319E+01 0.188E+01 -.192E+01
   0.106E+01 -.175E+02 -.126E+02   -.406E+01 0.157E+02 0.144E+02   0.314E+01 0.184E+01 -.190E+01
   -.666E-01 0.150E+02 0.142E+02   0.307E+01 -.132E+02 -.159E+02   -.312E+01 -.186E+01 0.179E+01
   -.752E+00 0.155E+02 0.112E+02   0.370E+01 -.137E+02 -.130E+02   -.307E+01 -.192E+01 0.182E+01
   0.138E+02 0.260E+02 0.222E+02   -.106E+02 -.244E+02 -.242E+02   -.338E+01 -.166E+01 0.195E+01
   -.110E+01 0.165E+02 0.116E+02   0.417E+01 -.149E+02 -.135E+02   -.316E+01 -.169E+01 0.193E+01
   -.194E+01 0.149E+02 0.132E+02   0.501E+01 -.130E+02 -.150E+02   -.318E+01 -.193E+01 0.190E+01
   -.240E+01 0.155E+02 0.842E+01   0.539E+01 -.138E+02 -.102E+02   -.315E+01 -.184E+01 0.192E+01
   -.439E+01 0.215E+02 0.155E+02   0.731E+01 -.194E+02 -.172E+02   -.296E+01 -.214E+01 0.169E+01
   -.105E+01 0.170E+02 0.130E+02   0.401E+01 -.152E+02 -.147E+02   -.309E+01 -.196E+01 0.181E+01
   0.684E+02 0.652E+02 -.186E+02   -.811E+02 -.785E+02 0.252E+02   0.102E+02 0.108E+02 -.536E+01
   0.652E+02 0.651E+02 -.211E+02   -.777E+02 -.781E+02 0.278E+02   0.100E+02 0.105E+02 -.541E+01
   0.652E+02 0.672E+02 -.191E+02   -.778E+02 -.802E+02 0.257E+02   0.102E+02 0.105E+02 -.541E+01
   0.646E+02 0.658E+02 -.193E+02   -.772E+02 -.786E+02 0.260E+02   0.101E+02 0.103E+02 -.541E+01
   -.234E+02 0.928E+02 -.375E+02   0.870E+01 -.107E+03 0.440E+02   0.119E+02 0.119E+02 -.532E+01
   0.623E+02 0.658E+02 -.208E+02   -.748E+02 -.789E+02 0.275E+02   0.101E+02 0.106E+02 -.554E+01
   0.635E+02 0.630E+02 -.208E+02   -.762E+02 -.758E+02 0.275E+02   0.102E+02 0.104E+02 -.550E+01
   0.638E+02 0.644E+02 -.217E+02   -.765E+02 -.773E+02 0.283E+02   0.102E+02 0.104E+02 -.539E+01
   -.653E+02 -.656E+02 0.179E+02   0.781E+02 0.784E+02 -.245E+02   -.103E+02 -.105E+02 0.537E+01
   -.655E+02 -.744E+02 0.148E+02   0.782E+02 0.866E+02 -.214E+02   -.103E+02 -.999E+01 0.544E+01
   -.679E+02 -.642E+02 0.232E+02   0.806E+02 0.768E+02 -.296E+02   -.102E+02 -.102E+02 0.518E+01
   -.687E+02 -.513E+02 0.111E+02   0.815E+02 0.637E+02 -.178E+02   -.103E+02 -.100E+02 0.545E+01
   -.636E+02 -.625E+02 0.209E+02   0.762E+02 0.753E+02 -.274E+02   -.101E+02 -.104E+02 0.534E+01
   -.626E+02 -.690E+02 0.225E+02   0.751E+02 0.823E+02 -.294E+02   -.101E+02 -.108E+02 0.564E+01
   -.606E+02 -.680E+02 0.256E+02   0.732E+02 0.812E+02 -.325E+02   -.102E+02 -.107E+02 0.562E+01
   -.618E+02 -.631E+02 0.192E+02   0.744E+02 0.761E+02 -.258E+02   -.102E+02 -.105E+02 0.534E+01
   -.328E+02 -.549E+02 -.759E+02   0.404E+02 0.627E+02 0.917E+02   -.620E+01 -.630E+01 -.128E+02
   -.161E+02 -.457E+02 -.104E+03   0.212E+02 0.539E+02 0.121E+03   -.415E+01 -.672E+01 -.141E+02
   -.337E+02 -.423E+02 -.840E+02   0.410E+02 0.503E+02 0.100E+03   -.593E+01 -.657E+01 -.129E+02
   -.291E+02 -.503E+02 -.898E+02   0.359E+02 0.587E+02 0.106E+03   -.553E+01 -.681E+01 -.132E+02
   -.304E+02 -.498E+02 -.873E+02   0.376E+02 0.579E+02 0.103E+03   -.582E+01 -.655E+01 -.131E+02
   -.332E+02 -.453E+02 -.910E+02   0.408E+02 0.530E+02 0.107E+03   -.621E+01 -.629E+01 -.130E+02
   -.272E+02 -.443E+02 -.850E+02   0.343E+02 0.523E+02 0.101E+03   -.573E+01 -.658E+01 -.130E+02
   -.311E+02 -.465E+02 -.862E+02   0.385E+02 0.544E+02 0.102E+03   -.609E+01 -.647E+01 -.128E+02
   0.333E+02 0.438E+02 0.910E+02   -.403E+02 -.520E+02 -.107E+03   0.566E+01 0.669E+01 0.131E+02
   0.325E+02 0.463E+02 0.839E+02   -.398E+02 -.543E+02 -.999E+02   0.594E+01 0.652E+01 0.129E+02
   0.445E+02 0.584E+02 0.912E+02   -.532E+02 -.669E+02 -.107E+03   0.707E+01 0.690E+01 0.130E+02
   0.335E+02 0.465E+02 0.871E+02   -.413E+02 -.543E+02 -.103E+03   0.632E+01 0.642E+01 0.127E+02
   0.251E+02 0.397E+02 0.890E+02   -.322E+02 -.477E+02 -.105E+03   0.578E+01 0.655E+01 0.128E+02
   0.297E+02 0.473E+02 0.811E+02   -.371E+02 -.553E+02 -.969E+02   0.606E+01 0.652E+01 0.128E+02
   0.291E+02 0.513E+02 0.890E+02   -.364E+02 -.592E+02 -.105E+03   0.591E+01 0.645E+01 0.129E+02
   0.295E+02 0.466E+02 0.885E+02   -.366E+02 -.547E+02 -.105E+03   0.580E+01 0.661E+01 0.130E+02
   -.104E+03 -.509E+01 0.103E+02   0.121E+03 0.745E+01 -.126E+02   -.142E+02 -.193E+01 0.181E+01
   -.641E+02 -.120E+02 -.767E+02   0.843E+02 0.128E+02 0.737E+02   -.163E+02 -.673E+00 0.251E+01
   -.103E+03 -.104E+01 0.104E+02   0.120E+03 0.289E+01 -.128E+02   -.141E+02 -.153E+01 0.191E+01
   -.103E+03 -.109E+01 0.872E+01   0.120E+03 0.272E+01 -.111E+02   -.141E+02 -.134E+01 0.189E+01
   -.101E+03 -.196E+01 0.920E+01   0.119E+03 0.334E+01 -.116E+02   -.141E+02 -.114E+01 0.188E+01
   -.102E+03 -.278E+01 0.934E+01   0.120E+03 0.427E+01 -.120E+02   -.142E+02 -.123E+01 0.210E+01
   -.996E+02 -.176E+00 0.117E+02   0.117E+03 0.174E+01 -.140E+02   -.141E+02 -.130E+01 0.182E+01
   -.100E+03 -.993E+00 0.105E+02   0.118E+03 0.285E+01 -.131E+02   -.140E+02 -.154E+01 0.200E+01
   0.106E+03 -.187E+01 -.782E+01   -.123E+03 0.244E+00 0.102E+02   0.142E+02 0.134E+01 -.185E+01
   0.103E+03 0.247E+01 -.114E+02   -.120E+03 -.416E+01 0.141E+02   0.139E+02 0.139E+01 -.206E+01
   0.104E+03 0.796E+01 -.134E+02   -.121E+03 -.100E+02 0.160E+02   0.140E+02 0.169E+01 -.207E+01
   0.103E+03 0.364E+01 -.403E+01   -.121E+03 -.587E+01 0.646E+01   0.140E+02 0.182E+01 -.194E+01
   0.922E+02 -.124E+02 -.143E+02   -.110E+03 0.106E+02 0.166E+02   0.142E+02 0.153E+01 -.176E+01
   0.996E+02 0.287E+01 -.122E+02   -.117E+03 -.465E+01 0.148E+02   0.139E+02 0.147E+01 -.205E+01
   0.978E+02 0.639E+01 -.101E+02   -.115E+03 -.777E+01 0.124E+02   0.141E+02 0.114E+01 -.179E+01
   0.101E+03 0.227E+00 -.774E+01   -.118E+03 -.163E+01 0.101E+02   0.142E+02 0.115E+01 -.189E+01
   -.686E+02 -.265E+02 -.283E+02   0.769E+02 0.307E+02 0.369E+02   -.672E+01 -.345E+01 -.694E+01
   -.621E+02 -.214E+02 -.522E+02   0.708E+02 0.274E+02 0.590E+02   -.707E+01 -.491E+01 -.545E+01
   -.610E+02 -.235E+02 -.468E+02   0.690E+02 0.282E+02 0.546E+02   -.654E+01 -.380E+01 -.637E+01
   -.609E+02 -.340E+02 -.452E+02   0.695E+02 0.400E+02 0.522E+02   -.697E+01 -.481E+01 -.567E+01
   -.603E+02 -.267E+02 -.439E+02   0.684E+02 0.314E+02 0.518E+02   -.663E+01 -.378E+01 -.636E+01
   -.591E+02 -.203E+02 -.483E+02   0.671E+02 0.245E+02 0.565E+02   -.650E+01 -.344E+01 -.664E+01
   -.592E+02 -.215E+02 -.452E+02   0.672E+02 0.262E+02 0.530E+02   -.654E+01 -.381E+01 -.628E+01
   -.599E+02 -.248E+02 -.479E+02   0.679E+02 0.292E+02 0.562E+02   -.645E+01 -.355E+01 -.670E+01
   0.614E+02 0.257E+02 0.476E+02   -.696E+02 -.306E+02 -.554E+02   0.666E+01 0.396E+01 0.629E+01
   0.611E+02 0.241E+02 0.452E+02   -.693E+02 -.289E+02 -.531E+02   0.669E+01 0.388E+01 0.643E+01
   0.758E+02 0.245E+02 0.484E+02   -.829E+02 -.282E+02 -.555E+02   0.578E+01 0.295E+01 0.572E+01
   0.608E+02 0.239E+02 0.461E+02   -.686E+02 -.282E+02 -.543E+02   0.636E+01 0.351E+01 0.660E+01
   0.598E+02 0.224E+02 0.472E+02   -.680E+02 -.272E+02 -.550E+02   0.664E+01 0.388E+01 0.633E+01
   0.592E+02 0.223E+02 0.427E+02   -.672E+02 -.269E+02 -.506E+02   0.655E+01 0.366E+01 0.637E+01
   0.449E+02 0.222E+02 0.518E+02   -.520E+02 -.253E+02 -.601E+02   0.576E+01 0.253E+01 0.677E+01
   0.597E+02 0.239E+02 0.459E+02   -.677E+02 -.286E+02 -.537E+02   0.651E+01 0.374E+01 0.626E+01
   0.123E+02 -.148E+03 -.296E+02   -.125E+02 0.161E+03 0.504E+02   0.178E+00 -.112E+02 -.169E+02
   -.300E+01 -.664E+02 -.927E+02   0.373E+01 0.802E+02 0.112E+03   -.626E+00 -.113E+02 -.156E+02
   -.615E+00 -.677E+02 -.876E+02   0.114E+01 0.816E+02 0.107E+03   -.461E+00 -.114E+02 -.154E+02
   0.155E+01 -.714E+02 -.896E+02   -.111E+01 0.851E+02 0.109E+03   -.380E+00 -.112E+02 -.155E+02
   0.944E+00 -.761E+02 -.874E+02   -.825E+00 0.900E+02 0.107E+03   -.121E+00 -.113E+02 -.156E+02
   0.497E+01 -.725E+02 -.924E+02   -.512E+01 0.866E+02 0.112E+03   0.712E-01 -.115E+02 -.156E+02
   0.347E+01 -.685E+02 -.876E+02   -.301E+01 0.826E+02 0.107E+03   -.415E+00 -.114E+02 -.155E+02
   0.301E+01 -.739E+02 -.889E+02   -.284E+01 0.881E+02 0.108E+03   -.188E+00 -.116E+02 -.156E+02
   -.424E+00 0.716E+02 0.905E+02   0.136E+00 -.857E+02 -.110E+03   0.269E+00 0.114E+02 0.155E+02
   0.516E-01 0.698E+02 0.871E+02   -.379E+00 -.838E+02 -.106E+03   0.310E+00 0.114E+02 0.156E+02
   0.805E+01 0.748E+02 0.999E+02   -.914E+01 -.884E+02 -.119E+03   0.914E+00 0.110E+02 0.158E+02
   -.238E+01 0.751E+02 0.878E+02   0.234E+01 -.894E+02 -.107E+03   0.637E-01 0.116E+02 0.155E+02
   -.251E+01 0.704E+02 0.895E+02   0.196E+01 -.844E+02 -.109E+03   0.493E+00 0.114E+02 0.155E+02
   -.748E+01 0.667E+02 0.785E+02   0.735E+01 -.808E+02 -.976E+02   0.148E+00 0.115E+02 0.155E+02
   -.190E+01 0.748E+02 0.926E+02   0.175E+01 -.888E+02 -.112E+03   0.148E+00 0.114E+02 0.156E+02
   -.553E+00 0.733E+02 0.875E+02   0.360E-01 -.872E+02 -.107E+03   0.455E+00 0.112E+02 0.156E+02
   0.124E+02 0.680E+01 -.149E+03   -.176E+02 -.780E+01 0.174E+03   0.427E+01 0.817E+00 -.204E+02
   0.216E+02 -.263E+00 -.158E+03   -.279E+02 0.278E+00 0.183E+03   0.515E+01 -.456E-01 -.203E+02
   0.675E+01 0.140E+02 -.138E+03   -.122E+02 -.149E+02 0.163E+03   0.440E+01 0.646E+00 -.202E+02
   0.117E+02 0.114E+02 -.151E+03   -.173E+02 -.119E+02 0.175E+03   0.457E+01 0.430E+00 -.200E+02
   0.116E+02 0.886E+01 -.147E+03   -.167E+02 -.962E+01 0.172E+03   0.410E+01 0.607E+00 -.201E+02
   0.862E+01 0.656E+01 -.149E+03   -.130E+02 -.729E+01 0.174E+03   0.353E+01 0.581E+00 -.202E+02
   0.127E+02 0.929E+01 -.144E+03   -.177E+02 -.991E+01 0.168E+03   0.403E+01 0.482E+00 -.201E+02
   0.134E+02 0.110E+02 -.148E+03   -.186E+02 -.118E+02 0.173E+03   0.419E+01 0.627E+00 -.203E+02
   0.834E+00 -.148E+02 0.152E+03   0.428E+01 0.156E+02 -.177E+03   -.415E+01 -.627E+00 0.203E+02
   -.916E+01 -.873E+01 0.145E+03   0.141E+02 0.963E+01 -.170E+03   -.401E+01 -.700E+00 0.202E+02
   -.136E+02 -.276E+01 0.148E+03   0.191E+02 0.343E+01 -.173E+03   -.448E+01 -.530E+00 0.202E+02
   -.132E+02 -.920E+01 0.150E+03   0.187E+02 0.996E+01 -.175E+03   -.448E+01 -.633E+00 0.202E+02
   -.245E+02 -.198E+02 0.151E+03   0.285E+02 0.207E+02 -.176E+03   -.333E+01 -.683E+00 0.203E+02
   -.120E+02 -.805E+01 0.145E+03   0.169E+02 0.881E+01 -.169E+03   -.401E+01 -.592E+00 0.201E+02
   -.119E+02 -.653E+01 0.148E+03   0.169E+02 0.724E+01 -.173E+03   -.412E+01 -.565E+00 0.201E+02
   -.129E+02 -.963E+01 0.147E+03   0.180E+02 0.103E+02 -.171E+03   -.416E+01 -.573E+00 0.200E+02
   -.106E+03 0.389E+02 -.522E+01   0.127E+03 -.454E+02 0.881E+01   -.163E+02 0.532E+01 -.291E+01
   -.106E+03 0.400E+02 -.934E+01   0.126E+03 -.466E+02 0.130E+02   -.163E+02 0.542E+01 -.294E+01
   -.713E+02 0.119E+03 0.405E+02   0.936E+02 -.125E+03 -.369E+02   -.181E+02 0.500E+01 -.293E+01
   -.109E+03 0.438E+02 -.633E+01   0.129E+03 -.508E+02 0.101E+02   -.162E+02 0.571E+01 -.306E+01
   -.108E+03 0.419E+02 -.429E+01   0.128E+03 -.485E+02 0.771E+01   -.163E+02 0.540E+01 -.278E+01
   -.108E+03 0.427E+02 -.805E+01   0.129E+03 -.494E+02 0.117E+02   -.164E+02 0.549E+01 -.295E+01
   -.110E+03 0.454E+02 -.476E+01   0.130E+03 -.524E+02 0.815E+01   -.167E+02 0.574E+01 -.275E+01
   -.107E+03 0.432E+02 -.651E+01   0.127E+03 -.500E+02 0.992E+01   -.164E+02 0.554E+01 -.277E+01
   0.115E+03 -.454E+02 0.221E+02   -.135E+03 0.516E+02 -.257E+02   0.162E+02 -.507E+01 0.292E+01
   0.109E+03 -.353E+02 0.378E+01   -.129E+03 0.416E+02 -.735E+01   0.162E+02 -.507E+01 0.289E+01
   0.108E+03 -.398E+02 0.671E+01   -.128E+03 0.465E+02 -.101E+02   0.163E+02 -.544E+01 0.276E+01
   0.108E+03 -.428E+02 0.518E+01   -.128E+03 0.492E+02 -.874E+01   0.163E+02 -.525E+01 0.289E+01
   0.106E+03 -.455E+02 0.901E+01   -.126E+03 0.522E+02 -.125E+02   0.164E+02 -.549E+01 0.281E+01
   0.105E+03 -.395E+02 0.138E+01   -.125E+03 0.464E+02 -.526E+01   0.161E+02 -.562E+01 0.314E+01
   0.107E+03 -.407E+02 0.552E+01   -.128E+03 0.474E+02 -.892E+01   0.163E+02 -.541E+01 0.276E+01
   0.106E+03 -.467E+02 0.485E+01   -.126E+03 0.534E+02 -.854E+01   0.163E+02 -.549E+01 0.300E+01
   -.681E+02 -.578E+02 0.738E+02   0.822E+02 0.640E+02 -.873E+02   -.114E+02 -.503E+01 0.110E+02
   -.730E+02 -.484E+02 0.730E+02   0.869E+02 0.549E+02 -.866E+02   -.113E+02 -.526E+01 0.110E+02
   -.716E+02 -.341E+02 0.711E+02   0.853E+02 0.411E+02 -.847E+02   -.111E+02 -.567E+01 0.110E+02
   -.751E+02 -.484E+02 0.796E+02   0.888E+02 0.552E+02 -.931E+02   -.111E+02 -.545E+01 0.109E+02
   -.761E+02 -.523E+02 0.740E+02   0.898E+02 0.587E+02 -.873E+02   -.110E+02 -.514E+01 0.108E+02
   -.749E+02 -.465E+02 0.743E+02   0.888E+02 0.530E+02 -.879E+02   -.113E+02 -.526E+01 0.111E+02
   -.733E+02 -.445E+02 0.733E+02   0.873E+02 0.510E+02 -.866E+02   -.113E+02 -.524E+01 0.108E+02
   -.733E+02 -.486E+02 0.764E+02   0.872E+02 0.553E+02 -.898E+02   -.113E+02 -.543E+01 0.109E+02
   0.764E+02 0.457E+02 -.733E+02   -.904E+02 -.522E+02 0.870E+02   0.113E+02 0.524E+01 -.111E+02
   0.878E+02 0.477E+02 -.763E+02   -.102E+03 -.543E+02 0.889E+02   0.112E+02 0.534E+01 -.101E+02
   0.735E+02 0.513E+02 -.722E+02   -.874E+02 -.579E+02 0.857E+02   0.113E+02 0.535E+01 -.109E+02
   0.730E+02 0.501E+02 -.748E+02   -.868E+02 -.569E+02 0.883E+02   0.112E+02 0.556E+01 -.110E+02
   0.733E+02 0.466E+02 -.752E+02   -.872E+02 -.532E+02 0.888E+02   0.113E+02 0.533E+01 -.110E+02
   0.617E+02 0.439E+02 -.811E+02   -.762E+02 -.501E+02 0.947E+02   0.117E+02 0.500E+01 -.110E+02
   0.739E+02 0.485E+02 -.741E+02   -.878E+02 -.549E+02 0.877E+02   0.113E+02 0.520E+01 -.110E+02
   0.743E+02 0.475E+02 -.756E+02   -.882E+02 -.541E+02 0.891E+02   0.113E+02 0.533E+01 -.110E+02
   -.280E+02 -.225E+02 -.115E+02   0.278E+02 0.219E+02 0.108E+02   0.323E+00 0.653E+00 0.703E+00
 -----------------------------------------------------------------------------------------------
   0.511E+00 -.165E+01 0.270E+01   -.355E-13 -.469E-12 0.565E-12   -.576E+00 0.135E+01 -.246E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59787      2.65542      4.96921         0.006264      0.002871     -0.013300
      1.61408     -1.00636     11.87252        -0.002549      0.004377      0.010208
      1.80964     10.15966      4.97185         0.014547      0.001136     -0.008385
     -0.17896      6.50736     11.86857        -0.004700      0.005301      0.005918
     10.93019      2.64476      4.97968         0.003070     -0.000546     -0.000885
      8.94840     -1.00406     11.85527         0.012236      0.004599      0.000522
      9.13351     10.14786      4.98688        -0.004737      0.010148     -0.000827
      7.14075      6.51389     11.84245         0.013367      0.005436      0.009455
     -0.06185      1.22939      1.89160         0.009885     -0.019694      0.001379
     -2.03888     -2.43988      8.79187        -0.007892     -0.007058     -0.001585
     -1.87429      8.72787      1.89150        -0.000803      0.002779      0.002477
     -3.84931      5.09179      8.78348        -0.002461     -0.003279      0.006902
      7.26058      1.22237      1.91179        -0.007611     -0.014515     -0.000500
      5.29168     -2.42097      8.77997         0.008393     -0.017839      0.005849
      5.46704      8.74001      1.89713        -0.006816      0.003492      0.003730
      3.46924      5.08479      8.78455        -0.005090     -0.003396      0.001497
      1.86454     -5.25132     12.33766         0.053547     -0.026142      0.111646
      2.03418      5.94559      5.46953         0.077613      0.007661      0.094576
      0.05554      2.29489     12.33845         0.067078      0.028571      0.103175
     11.19371     -1.59476      5.45831         0.032619     -0.014641      0.077009
      9.17687     -5.23537     12.33574         0.096390      0.005806      0.124293
      9.36196      5.93500      5.46086         0.076666     -0.001641      0.109208
      7.38125      2.28281     12.34228         0.119832      0.057784      0.121359
     -0.29920      5.45005      1.42000        -0.072930     -0.012853     -0.096873
     -2.27978      1.81236      8.29635        -0.083483      0.008744     -0.106053
     -2.11730     12.96158      1.40487        -0.004482      0.068552     -0.069105
     -4.09255      9.29675      8.30134        -0.077723     -0.031237     -0.084849
      7.02029      5.44486      1.42647        -0.094886     -0.021390     -0.090345
      5.03903      1.78535      8.30513        -0.056963      0.037440     -0.151900
      5.22829     12.96347      1.41714        -0.083730     -0.031347     -0.064313
      3.23117      9.33187      8.28695        -0.077306     -0.014744     -0.110111
      3.82991      5.40579      1.16527        -0.007553     -0.048588     -0.009716
      1.83696      1.75920      8.06695        -0.036287      0.037664     -0.039262
      2.02633     12.90918      1.17648        -0.013286     -0.003711     -0.022617
      0.03029      9.29052      8.02885        -0.017042     -0.050962     -0.014841
     11.15641      5.39157      1.17455         0.006671     -0.040941     -0.001729
      9.18523      1.74497      8.06168         0.015681     -0.037640     -0.026520
      9.34917     12.91583      1.16329         0.020070     -0.012568     -0.006224
      7.36573      9.24858      8.06384         0.008721     -0.039140     -0.027277
     -0.27556     -1.52135      5.71638        -0.047246      0.059094     -0.019348
     -2.27879     -5.16743     12.56386         0.032613      0.013623      0.030406
     -2.09708      5.98397      5.70730         0.003597      0.023709      0.014495
     -4.07442      2.34040     12.58291         0.015380      0.067193      0.013699
      7.11147     -1.53871      5.71606         0.088489      0.037071     -0.016846
      5.05103     -5.18506     12.59001        -0.017887      0.023591      0.037425
      5.22679      5.98775      5.71447         0.005107      0.034841      0.007220
      3.24871      2.34331     12.58317        -0.021547      0.063495      0.039128
      3.77657      2.43338      1.04491        -0.057660     -0.003058      0.041357
      1.75198     -1.21628      8.02818        -0.182373      0.000300      0.091548
      1.97512      9.93012      1.07500        -0.054721      0.053339      0.026192
     -0.02111      6.30228      7.95619        -0.066172      0.028625      0.033695
     11.10424      2.40641      1.07826        -0.059716      0.015742      0.048470
      9.17271     -1.23792      7.96903        -0.017143      0.034496     -0.006818
      9.30021      9.92951      1.07451        -0.067481      0.054739      0.059604
      7.31517      6.27022      7.95619        -0.046816      0.037533      0.027731
     -0.23060      1.45990      5.80779         0.030900     -0.026259     -0.041276
     -2.22284     -2.18722     12.67671         0.065412     -0.044542     -0.031003
     -2.06145      8.96405      5.79540         0.039466     -0.033869     -0.031306
     -4.02616      5.31750     12.68462         0.019720     -0.009182      0.017870
      7.08937      1.44678      5.81679         0.069299     -0.021881     -0.032735
      5.10079     -2.20121     12.69089         0.057269     -0.058755     -0.006980
      5.29008      8.97320      5.80489         0.072661     -0.015403     -0.057947
      3.29635      5.32801     12.67412         0.045607     -0.027337      0.004679
      3.62448     -0.17962      2.70028         0.017023      0.021133     -0.177354
      1.63222     -3.84997      9.62967         0.130050      0.049958     -0.077958
      1.83174      7.32070      2.74316         0.169419      0.095400     -0.110851
     -0.15325      3.69480      9.62227         0.128651      0.100769     -0.078969
     10.95751     -0.20405      2.74369         0.141197      0.065288     -0.085411
      8.97573     -3.85179      9.62355         0.189338      0.101803     -0.115415
      9.15642      7.31662      2.74287         0.167204      0.098499     -0.100580
      7.17321      3.65817      9.62495         0.189932      0.100346     -0.104581
     -0.09214      4.06853      4.13953        -0.162060     -0.096386      0.091515
     -2.07618      0.42443     11.01149        -0.172010     -0.086424      0.102368
     -1.92551     11.55273      4.11754        -0.236975     -0.089121     -0.023282
     -3.87983      7.92822     11.01745        -0.143931     -0.091793      0.104436
      7.22436      4.06209      4.14685        -0.162098     -0.097128      0.099838
      5.24836      0.41150     11.02491        -0.202169     -0.108190      0.150825
      5.48933     11.57454      4.12533        -0.091753     -0.063514      0.060070
      3.44519      7.93789     11.00622        -0.181928     -0.105223      0.119822
     -1.79470     -1.97852      5.84345         0.000424      0.002641     -0.011834
     -3.80207     -5.61844     12.70510        -0.064396      0.013676     -0.032122
     -3.62288      5.53966      5.84264        -0.043146      0.010506     -0.023684
     -5.60048      1.89754     12.72062        -0.063647     -0.010195     -0.028645
      5.61174     -2.05389      5.87489        -0.145020      0.020388     -0.006447
      3.52865     -5.64121     12.72756        -0.025424      0.013986     -0.029466
      3.69951      5.54884      5.85558        -0.046184      0.005936     -0.020085
      1.72233      1.90022     12.71871        -0.026673     -0.002157     -0.029394
      5.35705      5.84691      1.03393         0.051488     -0.000696      0.021033
      3.37065      2.17217      7.93054         0.047060     -0.027419      0.033885
      3.55534     13.34474      1.04624         0.042972     -0.003766      0.017575
      1.56255      9.71533      7.89519         0.046977      0.001132      0.025825
     12.68243      5.83762      1.04001         0.034764     -0.005572      0.018176
     10.70452      2.20889      7.91209         0.038949     -0.005469      0.025461
     10.87240     13.36556      1.01781         0.004892     -0.015451      0.014568
      8.89136      9.69206      7.92807         0.035748     -0.001432      0.020642
      3.90126      1.37442      2.26288         0.003020     -0.022691      0.031034
      1.82717     -2.25897      9.26737         0.000628     -0.027484     -0.009580
      2.09812      8.88510      2.31232        -0.021605     -0.068771      0.029065
      0.09598      5.26739      9.20538        -0.014986     -0.055916      0.017557
     11.22283      1.36346      2.31911        -0.017310     -0.044049      0.010715
      9.27946     -2.29017      9.20195        -0.029170     -0.078303      0.036735
      9.41692      8.88306      2.31244        -0.018394     -0.070980      0.019272
      7.44318      5.22037      9.18909        -0.026984     -0.071508      0.025568
     -0.34701      2.50101      4.56618         0.022521      0.064213     -0.014726
     -2.34433     -1.14015     11.44087         0.021362      0.064476     -0.025994
     -2.22533      9.99546      4.54831         0.028418      0.059278     -0.005873
     -4.16023      6.36849     11.45396         0.017868      0.061115     -0.035188
      6.96662      2.49591      4.58043         0.021029      0.060253     -0.017412
      4.97601     -1.15189     11.45678         0.024161      0.088851     -0.044266
      5.19403     10.01615      4.56168         0.009604      0.033358     -0.004010
      3.17950      6.37019     11.43160         0.023171      0.074649     -0.034850
      5.03928      2.35735      0.09244         0.030902     -0.006749     -0.049366
      3.05409     -1.31966      7.12766         0.119602     -0.013289     -0.083995
      3.23444      9.85867      0.11183         0.030409     -0.027810     -0.054294
      1.24003      6.21665      6.99659         0.029432     -0.013486     -0.043828
     12.36188      2.31985      0.11369         0.025901     -0.012213     -0.059022
     10.42334     -1.32873      6.99784         0.017553     -0.012003     -0.023496
     10.55972      9.84364      0.11374         0.028263     -0.037555     -0.066437
      8.57032      6.19899      6.98881         0.022518     -0.021819     -0.043888
     -1.49170      1.54501      6.76668        -0.014539      0.015543      0.041310
     -3.47620     -2.11073     13.64726        -0.032118      0.020583      0.045548
     -3.31167      9.03035      6.76914        -0.018814      0.017763      0.041512
     -5.28749      5.38005     13.64338        -0.020263     -0.005006      0.011344
      5.82602      1.51811      6.77419        -0.035258      0.008348      0.066390
      3.84715     -2.12356     13.65953        -0.018981      0.023838      0.034683
      4.02475      9.06722      6.75790        -0.039747      0.018876      0.062403
      2.03642      5.41282     13.63509        -0.012937      0.013665      0.022600
      4.85720     -1.07438      2.12102        -0.026272      0.015298      0.042035
      2.87506     -4.67242      8.96383        -0.052363      0.036219      0.028482
      3.05756      6.45048      2.11345        -0.060733      0.026338      0.033873
      1.08285      2.84487      8.98487        -0.032760      0.002047      0.022935
     12.18225     -1.07462      2.11371        -0.053974      0.020155      0.030126
     10.19503     -4.74364      9.01256        -0.071624      0.029590      0.043251
     10.38265      6.44274      2.11708        -0.059829      0.022332      0.031591
      8.40325      2.78037      9.01267        -0.070334      0.023495      0.039697
     -1.32466      4.93294      4.76461         0.056977     -0.021390     -0.033460
     -3.30621      1.29219     11.63554         0.061842     -0.032263     -0.038000
     -3.09607     12.46971      4.77672         0.082988     -0.020279     -0.014499
     -5.10218      8.82104     11.62290         0.043070     -0.010004     -0.029995
      5.99548      4.93375      4.77089         0.055320     -0.020552     -0.029922
      4.02356      1.29298     11.64155         0.081867     -0.043767     -0.055247
      4.30039     12.48745      4.75214         0.006669     -0.005739     -0.006509
      2.22330      8.80902     11.64076         0.069695     -0.026698     -0.043995
      3.69108     -0.16110      4.30143         0.010750     -0.110940      0.136051
      1.74144     -3.92477     11.22135        -0.043691     -0.008896     -0.013086
      1.92123      7.27358      4.34110        -0.054163     -0.027834      0.005754
     -0.06354      3.63175     11.21986        -0.042363     -0.035938     -0.003335
     11.04712     -0.25976      4.34143        -0.040443     -0.015219     -0.000580
      9.04402     -3.89739     11.22268        -0.063981     -0.029433      0.001359
      9.24577      7.26959      4.34094        -0.056116     -0.029599     -0.001852
      7.25323      3.61704     11.22332        -0.066288     -0.051195     -0.002253
     -0.17660      4.11661      2.54094         0.051432      0.035324     -0.001430
     -2.15980      0.47624      9.41381         0.062627      0.023522      0.003299
     -2.02657     11.62395      2.52331         0.042709     -0.019081      0.053599
     -3.95939      7.96217      9.41867         0.044948      0.038349     -0.012819
      7.13300      4.11025      2.54839         0.056625      0.036533     -0.002794
      5.16731      0.45405      9.42655         0.057286      0.018552     -0.004132
      5.38849     11.62295      2.52760         0.038599      0.023784     -0.005911
      3.35190      7.99720      9.40893         0.054741      0.033447     -0.001563
      3.66926      3.89698      1.74600         0.009783      0.016326     -0.005114
      1.63431      0.26777      8.68527         0.040012     -0.039994     -0.019870
      1.86307     11.40167      1.76207         0.010614     -0.021678     -0.002734
     -0.13926      7.78425      8.62043         0.012957      0.007621     -0.007490
     11.00112      3.88172      1.75816         0.008742      0.005471     -0.009200
      9.06684      0.23484      8.65278         0.000758     -0.007202      0.004299
      9.19855     11.40682      1.74921         0.011158     -0.026422     -0.013209
      7.20847      7.73922      8.64806         0.006349     -0.008186     -0.007408
     -0.12217     -0.01442      5.12741        -0.003150     -0.006053      0.018645
     -2.12464     -3.65646     11.98156        -0.013095      0.017532      0.002465
     -1.93784      7.49034      5.11757        -0.008285      0.008463      0.004859
     -3.90948      3.84782     11.99593        -0.007824     -0.024507     -0.002935
      7.20303     -0.02443      5.13060        -0.019567     -0.008563      0.013100
      5.20202     -3.67472     12.00734        -0.008895      0.018883     -0.001086
      5.38769      7.49580      5.12845        -0.012382     -0.000440      0.009165
      3.40385      3.85202     11.99680        -0.004527     -0.011018     -0.004314
      1.31241      4.53887      4.73206         0.014661      0.021442     -0.020699
     -0.67000      0.88922     11.60387         0.016487      0.013172     -0.033581
     -0.48619     11.95592      4.68249         0.088710      0.101054      0.044260
     -2.46899      8.37735     11.61254         0.017039      0.028250     -0.032259
      8.63468      4.52894      4.72808         0.013201      0.022076     -0.029003
      6.65894      0.87228     11.61163        -0.002001      0.002529     -0.048028
      6.90486     12.01884      4.71397         0.008667      0.019023     -0.018939
      4.85648      8.39589     11.59290         0.008487      0.021994     -0.036465
      2.22011     -0.66430      2.12157         0.008580     -0.016151      0.034449
      0.23354     -4.33529      9.03688         0.003830      0.001155      0.027913
      0.42169      6.85672      2.15821        -0.014898     -0.018537      0.028550
     -1.55717      3.21970      9.03225        -0.001879     -0.018507      0.028707
      9.54732     -0.66394      2.15525        -0.004381     -0.008160      0.026970
      7.56563     -4.29816      9.02162        -0.019091     -0.021533      0.030633
      7.74571      6.85130      2.16096        -0.007229     -0.018131      0.027353
      5.76624      3.19425      9.03359        -0.028998     -0.036817      0.031488
      1.16683      1.76422      6.58189         0.004528      0.009071      0.029096
     -0.82057     -1.87845     13.44244        -0.016062      0.020409      0.003863
     -0.66120      9.30352      6.55168        -0.003943      0.023645      0.012193
     -2.62797      5.63146     13.45589        -0.004862      0.010472      0.004454
      8.48763      1.75470      6.58901        -0.018505      0.011904      0.005389
      6.50438     -1.89261     13.45349        -0.024938      0.021720     -0.003169
      6.68527      9.27174      6.58428        -0.018134      0.011715      0.017959
      4.69335      5.63743     13.44460        -0.022626      0.010228     -0.004046
      2.37480      2.12441      0.28320         0.004054     -0.002480     -0.019468
      0.38901     -1.53141      7.20288         0.065691     -0.014428      0.005296
      0.57704      9.61974      0.30445         0.013213     -0.025417     -0.009454
     -1.41530      5.97162      7.18626         0.019381     -0.011270     -0.009513
      9.70402      2.09803      0.31074         0.015784     -0.009611     -0.017801
      7.78084     -1.53763      7.19598        -0.011427     -0.019631     -0.001870
      7.89987      9.62497      0.30485         0.019744     -0.026032     -0.022390
      5.91279      5.96397      7.19193         0.010476     -0.018271     -0.005163
      3.85239     -1.57985      5.47807         0.055575      0.046435     -0.017282
 -----------------------------------------------------------------------------------
    total drift:                               -0.026961     -0.095970     -0.086065


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.01667021 eV

  energy  without entropy=    -2094.98867835  energy(sigma->0) =    -2095.00267428



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


    POTLOK:  cpu time      2.9201: real time      2.9332


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


 writing wavefunctions
     LOOP+:  cpu time   7741.3517: real time   7794.3211
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.096
    2        0.034   6.035   0.032   6.101
    3        0.034   6.037   0.033   6.103
    4        0.034   6.035   0.032   6.101
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.034   6.035   0.032   6.101
    8        0.033   6.033   0.031   6.096
    9        0.033   6.032   0.031   6.096
   10        0.033   6.033   0.031   6.097
   11        0.033   6.034   0.031   6.098
   12        0.033   6.034   0.031   6.099
   13        0.032   6.032   0.030   6.095
   14        0.034   6.036   0.032   6.101
   15        0.033   6.034   0.031   6.098
   16        0.033   6.032   0.031   6.096
   17        0.426   0.473   0.000   0.898
   18        0.423   0.467   0.000   0.890
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.423   0.468   0.000   0.891
   26        0.424   0.469   0.000   0.892
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.890
   29        0.423   0.468   0.000   0.891
   30        0.423   0.466   0.000   0.889
   31        0.422   0.465   0.000   0.887
   32        0.664   1.026   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.663   1.024   0.000   1.688
   35        0.662   1.021   0.000   1.684
   36        0.663   1.024   0.000   1.688
   37        0.664   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.028   0.000   1.692
   41        0.664   1.025   0.000   1.689
   42        0.664   1.026   0.000   1.690
   43        0.664   1.026   0.000   1.690
   44        0.667   1.033   0.000   1.700
   45        0.664   1.026   0.000   1.689
   46        0.664   1.025   0.000   1.688
   47        0.664   1.025   0.000   1.688
   48        0.668   1.033   0.000   1.701
   49        0.669   1.032   0.000   1.701
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.665   1.025   0.000   1.690
   53        0.667   1.031   0.000   1.698
   54        0.665   1.026   0.000   1.691
   55        0.666   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.692
   57        0.665   1.025   0.000   1.690
   58        0.665   1.026   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.665   1.026   0.000   1.691
   64        0.669   1.030   0.000   1.699
   65        0.668   1.028   0.000   1.696
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.692
   68        0.667   1.026   0.000   1.692
   69        0.666   1.025   0.000   1.691
   70        0.666   1.025   0.000   1.692
   71        0.667   1.026   0.000   1.693
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.694
   74        0.669   1.029   0.000   1.698
   75        0.667   1.026   0.000   1.693
   76        0.666   1.025   0.000   1.691
   77        0.667   1.026   0.000   1.692
   78        0.667   1.028   0.000   1.695
   79        0.667   1.026   0.000   1.692
   80        1.558   3.700   0.000   5.257
   81        1.557   3.696   0.000   5.252
   82        1.557   3.696   0.000   5.253
   83        1.557   3.696   0.000   5.253
   84        1.561   3.649   0.000   5.211
   85        1.557   3.696   0.000   5.253
   86        1.557   3.696   0.000   5.252
   87        1.557   3.696   0.000   5.252
   88        1.557   3.696   0.000   5.253
   89        1.557   3.696   0.000   5.253
   90        1.556   3.696   0.000   5.252
   91        1.556   3.695   0.000   5.251
   92        1.557   3.696   0.000   5.252
   93        1.557   3.696   0.000   5.252
   94        1.557   3.696   0.000   5.254
   95        1.557   3.697   0.000   5.253
   96        1.558   3.735   0.000   5.294
   97        1.558   3.731   0.000   5.289
   98        1.557   3.729   0.000   5.286
   99        1.557   3.727   0.000   5.284
  100        1.557   3.728   0.000   5.285
  101        1.557   3.728   0.000   5.285
  102        1.557   3.728   0.000   5.285
  103        1.557   3.729   0.000   5.286
  104        1.557   3.729   0.000   5.286
  105        1.557   3.729   0.000   5.286
  106        1.558   3.727   0.000   5.285
  107        1.557   3.730   0.000   5.287
  108        1.557   3.727   0.000   5.284
  109        1.557   3.728   0.000   5.285
  110        1.557   3.728   0.000   5.285
  111        1.557   3.727   0.000   5.284
  112        1.558   3.704   0.000   5.262
  113        1.562   3.647   0.000   5.209
  114        1.558   3.699   0.000   5.256
  115        1.558   3.699   0.000   5.256
  116        1.558   3.699   0.000   5.256
  117        1.558   3.701   0.000   5.258
  118        1.558   3.700   0.000   5.258
  119        1.558   3.700   0.000   5.258
  120        1.558   3.700   0.000   5.258
  121        1.557   3.699   0.000   5.256
  122        1.558   3.701   0.000   5.259
  123        1.558   3.702   0.000   5.260
  124        1.558   3.699   0.000   5.257
  125        1.558   3.700   0.000   5.258
  126        1.558   3.699   0.000   5.256
  127        1.558   3.699   0.000   5.257
  128        1.556   3.744   0.000   5.300
  129        1.555   3.742   0.000   5.297
  130        1.556   3.746   0.000   5.302
  131        1.556   3.746   0.000   5.302
  132        1.556   3.746   0.000   5.302
  133        1.556   3.746   0.000   5.302
  134        1.555   3.745   0.000   5.300
  135        1.556   3.746   0.000   5.301
  136        1.556   3.746   0.000   5.301
  137        1.556   3.747   0.000   5.302
  138        1.556   3.748   0.000   5.303
  139        1.556   3.746   0.000   5.301
  140        1.556   3.745   0.000   5.300
  141        1.556   3.745   0.000   5.301
  142        1.556   3.752   0.000   5.308
  143        1.556   3.747   0.000   5.302
  144        1.565   3.632   0.000   5.197
  145        1.561   3.686   0.000   5.247
  146        1.560   3.681   0.000   5.241
  147        1.560   3.681   0.000   5.241
  148        1.560   3.680   0.000   5.241
  149        1.561   3.680   0.000   5.241
  150        1.561   3.680   0.000   5.241
  151        1.561   3.680   0.000   5.241
  152        1.560   3.680   0.000   5.241
  153        1.561   3.680   0.000   5.241
  154        1.560   3.683   0.000   5.243
  155        1.561   3.682   0.000   5.242
  156        1.560   3.680   0.000   5.240
  157        1.561   3.679   0.000   5.240
  158        1.560   3.681   0.000   5.241
  159        1.560   3.679   0.000   5.239
  160        1.562   3.724   0.000   5.286
  161        1.562   3.720   0.000   5.282
  162        1.561   3.723   0.000   5.284
  163        1.561   3.722   0.000   5.283
  164        1.561   3.723   0.000   5.284
  165        1.561   3.724   0.000   5.285
  166        1.561   3.723   0.000   5.284
  167        1.561   3.723   0.000   5.285
  168        1.561   3.724   0.000   5.285
  169        1.561   3.723   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.561   3.723   0.000   5.285
  172        1.561   3.723   0.000   5.284
  173        1.561   3.723   0.000   5.284
  174        1.561   3.723   0.000   5.284
  175        1.561   3.724   0.000   5.285
  176        1.561   3.687   0.000   5.248
  177        1.561   3.687   0.000   5.248
  178        1.566   3.632   0.000   5.197
  179        1.561   3.688   0.000   5.248
  180        1.561   3.687   0.000   5.248
  181        1.561   3.685   0.000   5.246
  182        1.561   3.688   0.000   5.249
  183        1.561   3.686   0.000   5.247
  184        1.560   3.692   0.000   5.252
  185        1.561   3.689   0.000   5.250
  186        1.561   3.687   0.000   5.248
  187        1.561   3.688   0.000   5.248
  188        1.561   3.687   0.000   5.248
  189        1.560   3.685   0.000   5.245
  190        1.561   3.687   0.000   5.248
  191        1.561   3.687   0.000   5.248
  192        1.559   3.732   0.000   5.292
  193        1.559   3.731   0.000   5.291
  194        1.559   3.730   0.000   5.289
  195        1.559   3.731   0.000   5.291
  196        1.559   3.732   0.000   5.291
  197        1.559   3.732   0.000   5.291
  198        1.559   3.733   0.000   5.292
  199        1.560   3.733   0.000   5.293
  200        1.560   3.733   0.000   5.293
  201        1.559   3.734   0.000   5.293
  202        1.559   3.732   0.000   5.291
  203        1.560   3.732   0.000   5.292
  204        1.559   3.732   0.000   5.291
  205        1.561   3.738   0.000   5.299
  206        1.559   3.732   0.000   5.291
  207        1.559   3.732   0.000   5.292
  208        0.443   0.676   5.754   6.872
--------------------------------------------------
tot        238.794 628.408   6.255 873.457



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.001   0.000   0.001
   18        0.000   0.001   0.000   0.001
   19        0.000   0.001   0.000   0.001
   20        0.000   0.000   0.000   0.001
   21        0.000   0.001   0.000   0.001
   22        0.000   0.001   0.000   0.001
   23        0.000   0.001   0.000   0.001
   24        0.000   0.001   0.000   0.001
   25        0.000   0.001   0.000   0.001
   26        0.000   0.000   0.000   0.000
   27        0.000   0.001   0.000   0.001
   28        0.000   0.001   0.000   0.001
   29        0.000   0.001   0.000   0.001
   30        0.000   0.000   0.000   0.001
   31        0.000   0.001   0.000   0.001
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.008
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.001
   49        0.003   0.006   0.000   0.009
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.005   0.000   0.007
   65        0.000   0.001   0.000   0.001
   66        0.000   0.001   0.000   0.001
   67        0.000   0.001   0.000   0.001
   68        0.000   0.001   0.000   0.001
   69        0.000   0.001   0.000   0.002
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.001
   72        0.000   0.001   0.000   0.001
   73        0.000   0.001   0.000   0.001
   74        0.003   0.006   0.000   0.009
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000   0.001   0.000   0.002
   78        0.000   0.001   0.000   0.001
   79        0.000   0.001   0.000   0.002
   80       -0.000  -0.004   0.000  -0.004
   81       -0.000  -0.004   0.000  -0.004
   82       -0.000  -0.004   0.000  -0.004
   83       -0.000  -0.003   0.000  -0.003
   84        0.009   0.101   0.000   0.110
   85       -0.000  -0.004   0.000  -0.004
   86       -0.000  -0.003   0.000  -0.004
   87       -0.000  -0.004   0.000  -0.004
   88       -0.000  -0.003   0.000  -0.003
   89       -0.000  -0.005   0.000  -0.005
   90       -0.000  -0.002   0.000  -0.003
   91       -0.000  -0.004   0.000  -0.004
   92       -0.000  -0.004   0.000  -0.004
   93       -0.000  -0.003   0.000  -0.003
   94       -0.000  -0.003   0.000  -0.003
   95       -0.000  -0.003   0.000  -0.004
   96        0.000   0.001   0.000   0.001
   97        0.000   0.000   0.000   0.001
   98       -0.000  -0.002   0.000  -0.002
   99       -0.000  -0.002   0.000  -0.002
  100       -0.000  -0.002   0.000  -0.002
  101       -0.000  -0.002   0.000  -0.002
  102       -0.000  -0.002   0.000  -0.002
  103       -0.000  -0.002   0.000  -0.002
  104       -0.000  -0.002   0.000  -0.002
  105       -0.000  -0.002   0.000  -0.002
  106        0.000   0.002   0.000   0.002
  107       -0.000  -0.002   0.000  -0.002
  108       -0.000  -0.002   0.000  -0.002
  109       -0.000  -0.002   0.000  -0.002
  110       -0.000  -0.002   0.000  -0.002
  111       -0.000  -0.002   0.000  -0.002
  112       -0.000  -0.007   0.000  -0.007
  113        0.009   0.082   0.000   0.090
  114       -0.000  -0.008   0.000  -0.008
  115       -0.000  -0.008   0.000  -0.008
  116       -0.000  -0.009   0.000  -0.009
  117       -0.000  -0.005   0.000  -0.005
  118       -0.000  -0.010   0.000  -0.010
  119       -0.000  -0.008   0.000  -0.008
  120       -0.000  -0.007   0.000  -0.007
  121       -0.000  -0.008   0.000  -0.008
  122       -0.000  -0.007   0.000  -0.007
  123       -0.000  -0.004   0.000  -0.004
  124       -0.000  -0.006   0.000  -0.006
  125       -0.000  -0.009   0.000  -0.009
  126       -0.000  -0.009   0.000  -0.009
  127       -0.000  -0.007   0.000  -0.008
  128       -0.000  -0.002   0.000  -0.002
  129       -0.000  -0.003   0.000  -0.003
  130       -0.000  -0.003   0.000  -0.003
  131       -0.000  -0.003   0.000  -0.003
  132       -0.000  -0.003   0.000  -0.003
  133       -0.000  -0.003   0.000  -0.003
  134       -0.000  -0.003   0.000  -0.003
  135       -0.000  -0.002   0.000  -0.002
  136       -0.000  -0.003   0.000  -0.003
  137       -0.000  -0.003   0.000  -0.003
  138       -0.000  -0.006   0.000  -0.006
  139       -0.000  -0.002   0.000  -0.003
  140       -0.000  -0.003   0.000  -0.003
  141       -0.000  -0.003   0.000  -0.004
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.003   0.000  -0.003
  144        0.008   0.110   0.000   0.118
  145       -0.000  -0.020   0.000  -0.021
  146       -0.000  -0.020   0.000  -0.021
  147       -0.000  -0.018   0.000  -0.019
  148       -0.000  -0.018   0.000  -0.019
  149       -0.000  -0.022   0.000  -0.023
  150       -0.000  -0.022   0.000  -0.022
  151       -0.000  -0.020   0.000  -0.021
  152       -0.000  -0.020   0.000  -0.020
  153       -0.000  -0.021   0.000  -0.022
  154       -0.000  -0.012   0.000  -0.012
  155       -0.000  -0.018   0.000  -0.018
  156       -0.000  -0.020   0.000  -0.020
  157       -0.001  -0.027   0.000  -0.028
  158       -0.000  -0.014   0.000  -0.014
  159       -0.000  -0.022   0.000  -0.023
  160        0.000  -0.001   0.000  -0.001
  161        0.000  -0.002   0.000  -0.002
  162       -0.000  -0.001   0.000  -0.001
  163       -0.000  -0.001   0.000  -0.001
  164       -0.000  -0.001   0.000  -0.001
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.001   0.000  -0.001
  167       -0.000  -0.001   0.000  -0.001
  168       -0.000  -0.001   0.000  -0.001
  169       -0.000  -0.001   0.000  -0.001
  170       -0.000  -0.001   0.000  -0.001
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.002   0.000  -0.002
  173       -0.000  -0.001   0.000  -0.001
  174       -0.000  -0.001   0.000  -0.001
  175       -0.000  -0.001   0.000  -0.001
  176       -0.000  -0.022   0.000  -0.022
  177       -0.000  -0.022   0.000  -0.023
  178        0.009   0.089   0.000   0.098
  179       -0.000  -0.018   0.000  -0.019
  180       -0.000  -0.022   0.000  -0.022
  181       -0.001  -0.029   0.000  -0.029
  182       -0.000  -0.015   0.000  -0.015
  183       -0.001  -0.024   0.000  -0.025
  184        0.000  -0.002   0.000  -0.002
  185       -0.000  -0.021   0.000  -0.022
  186       -0.000  -0.022   0.000  -0.023
  187       -0.000  -0.020   0.000  -0.021
  188       -0.000  -0.020   0.000  -0.021
  189       -0.001  -0.024   0.000  -0.024
  190       -0.001  -0.023   0.000  -0.024
  191       -0.000  -0.022   0.000  -0.023
  192       -0.000  -0.002   0.000  -0.002
  193       -0.000  -0.002   0.000  -0.002
  194       -0.000  -0.002   0.000  -0.002
  195       -0.000  -0.001   0.000  -0.001
  196       -0.000  -0.002   0.000  -0.002
  197       -0.000  -0.002   0.000  -0.002
  198       -0.000  -0.002   0.000  -0.002
  199       -0.000  -0.002   0.000  -0.002
  200       -0.000  -0.002   0.000  -0.002
  201       -0.000  -0.003   0.000  -0.003
  202       -0.000  -0.002   0.000  -0.002
  203       -0.000  -0.002   0.000  -0.002
  204       -0.000  -0.002   0.000  -0.002
  205        0.000   0.001   0.000   0.001
  206       -0.000  -0.002   0.000  -0.002
  207       -0.000  -0.002   0.000  -0.002
  208        0.009   0.068   4.192   4.268
--------------------------------------------------
tot          0.051  -0.375   4.192   3.868


 total amount of memory used by VASP MPI-rank0   896760. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:     117966. 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):     7772.461
                            User time (sec):     7371.818
                          System time (sec):      400.643
                         Elapsed time (sec):     7838.265
  
                   Maximum memory used (kb):     1781108.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     15247052
                          Major page faults:          303
                 Voluntary context switches:       114237
