 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.10.27  16:02:02
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   96 groups


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


 INCAR:
   ALGO = All
   PREC = Normal
   LREAL = Auto
   EDIFF = 1e-06
   ENCUT = 520
   LASPH = .TRUE
   NELM = 100
   ISIF = 2
   IBRION = 1
   EDIFFG = -0.01
   NSW = 0
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NUPDOWN = 5
   MAGMOM = 207*0 5
   LWAVE = .TRUE
   LCHARG = .True
   ISTART = 1
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4
   NELECT = 1124.0

 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   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =      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=       5.0000    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       5.0000000
 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      0.0114: real time      0.0115


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




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


    POTLOK:  cpu time      0.1139: real time      0.1145
    SETDIJ:  cpu time      0.9429: real time      0.9471
    TRIAL :  cpu time      6.4480: real time      6.5272
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      7.5176: real time      7.6091

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1617961E+05  (-0.6010988E+05)
 number of electron    1125.0000000 magnetization       5.0000000
 augmentation part     1125.0000000 magnetization       5.0000000

 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  =      2942.24841830
  PAW double counting   =     55548.06709411   -77555.97011366
  entropy T*S    EENTRO =        -0.04969371
  eigenvalues    EBANDS =     -1431.06971647
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -16179.61088857 eV

  energy without entropy =   -16179.56119486  energy(sigma->0) =   -16179.58604171
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      8.2164: real time      8.2559
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      8.2180: real time      8.2578

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.9492424E+04  (-0.9145246E+04)
 number of electron    1125.0000000 magnetization       5.0000000
 augmentation part     1125.0000000 magnetization       5.0000000

 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  =      2942.24841830
  PAW double counting   =     55548.06709411   -77555.97011366
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -10923.51544958
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -25672.03513745 eV

  energy without entropy =   -25672.00692797  energy(sigma->0) =   -25672.02103271
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      7.8262: real time      7.8794
    CORREC:  cpu time      0.0007: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      7.8274: real time      7.8810

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.8169753E+03  (-0.8125938E+03)
 number of electron    1125.0000000 magnetization       5.0000000
 augmentation part     1125.0000000 magnetization       5.0000000

 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  =      2942.24841830
  PAW double counting   =     55548.06709411   -77555.97011366
  entropy T*S    EENTRO =        -0.02915829
  eigenvalues    EBANDS =    -11740.48981928
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26489.01045596 eV

  energy without entropy =   -26488.98129767  energy(sigma->0) =   -26488.99587681
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      8.2699: real time      8.3102
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      8.2714: real time      8.3117

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1370969E+02  (-0.1367674E+02)
 number of electron    1125.0000000 magnetization       5.0000000
 augmentation part     1125.0000000 magnetization       5.0000000

 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  =      2942.24841830
  PAW double counting   =     55548.06709411   -77555.97011366
  entropy T*S    EENTRO =        -0.02917269
  eigenvalues    EBANDS =    -11754.19949478
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26502.72014586 eV

  energy without entropy =   -26502.69097317  energy(sigma->0) =   -26502.70555951
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2170: real time      0.2180
    SETDIJ:  cpu time      2.6142: real time      2.6251
    TRIAL :  cpu time    106.1415: real time    106.8087
    CORREC:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2631: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time    109.2371: real time    109.9174

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.2410129E+05  (-0.2935918E+02)
 number of electron    1123.9999978 magnetization       4.9999989
 augmentation part      162.9864542 magnetization       3.2327795

 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   =      5188.25536479
  -V(xc)+E(xc)   XCENC  =      1839.84183474
  PAW double counting   =     56511.33215812   -55618.98873514
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =    -14639.00800521
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2401.43246931 eV

  energy without entropy =    -2401.40425983  energy(sigma->0) =    -2401.41836457
  exchange ACFDT corr.  =        -0.95937893  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2421: real time      0.2436
    SETDIJ:  cpu time      2.6830: real time      2.6945
    TRIAL :  cpu time     85.8507: real time     86.3209
    CORREC:  cpu time     86.8262: real time     87.2403
    CHARGE:  cpu time      0.2581: real time      0.2594
    --------------------------------------------
      LOOP:  cpu time    175.8696: real time    176.7707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7904094E+03  (-0.4094645E+03)
 number of electron    1123.9999976 magnetization       4.9999987
 augmentation part      146.2794653 magnetization       3.7457659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -32320.78359937
  -exchange      EXHF   =      5233.51463287
  -V(xc)+E(xc)   XCENC  =      2177.12616089
  PAW double counting   =    341636.89226420  -340795.10997172
  entropy T*S    EENTRO =        -0.02820948
  eigenvalues    EBANDS =     -5746.16287245
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1611.02304938 eV

  energy without entropy =    -1610.99483990  energy(sigma->0) =    -1611.00894464
  exchange ACFDT corr.  =        -1.30546818  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.7137: real time      4.7352
    SETDIJ:  cpu time      3.1810: real time      3.1947
    TRIAL :  cpu time     98.1139: real time    100.5629
    CORREC:  cpu time     86.6645: real time     87.1383
    CHARGE:  cpu time      0.2525: real time      0.2537
    --------------------------------------------
      LOOP:  cpu time    192.9373: real time    195.8982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4119192E+03  (-0.4243106E+02)
 number of electron    1123.9999976 magnetization       4.9999986
 augmentation part      141.5162424 magnetization       3.6401489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27546.09700459
  -exchange      EXHF   =      4853.29682163
  -V(xc)+E(xc)   XCENC  =      1991.27856312
  PAW double counting   =    325378.23365879  -324515.87085009
  entropy T*S    EENTRO =        -0.03965396
  eigenvalues    EBANDS =    -10387.28382387
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2022.94229880 eV

  energy without entropy =    -2022.90264484  energy(sigma->0) =    -2022.92247182
  exchange ACFDT corr.  =        -3.25239043  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2410: real time      0.2421
    SETDIJ:  cpu time      2.6950: real time      2.7045
    TRIAL :  cpu time     85.7918: real time     86.2269
    CORREC:  cpu time     86.6131: real time     87.1057
    CHARGE:  cpu time      0.2593: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    175.6014: real time    176.5529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4219179E+02  (-0.1824429E+02)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.0624053 magnetization       3.6679797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27317.55969705
  -exchange      EXHF   =      4830.99049763
  -V(xc)+E(xc)   XCENC  =      1976.84122715
  PAW double counting   =    320787.39184742  -319904.49413522
  entropy T*S    EENTRO =        -0.04336247
  eigenvalues    EBANDS =    -10641.79271918
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.13408752 eV

  energy without entropy =    -2065.09072505  energy(sigma->0) =    -2065.11240628
  exchange ACFDT corr.  =        -2.76208402  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2233: real time      0.2243
    SETDIJ:  cpu time      2.6861: real time      2.6956
    TRIAL :  cpu time     85.8238: real time     86.2595
    CORREC:  cpu time     86.8801: real time     87.3684
    CHARGE:  cpu time      0.2593: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    175.8828: real time    176.8205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1733704E+02  (-0.6823887E+01)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.2645719 magnetization       3.5386608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27262.57457476
  -exchange      EXHF   =      4819.12838579
  -V(xc)+E(xc)   XCENC  =      1971.68309064
  PAW double counting   =    319025.26261162  -318143.53859099
  entropy T*S    EENTRO =        -0.04359361
  eigenvalues    EBANDS =    -10695.91722866
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2082.47112315 eV

  energy without entropy =    -2082.42752954  energy(sigma->0) =    -2082.44932635
  exchange ACFDT corr.  =        -1.00660669  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2375: real time      0.2395
    SETDIJ:  cpu time      2.6816: real time      2.6935
    TRIAL :  cpu time     85.7166: real time     86.1825
    CORREC:  cpu time     87.5805: real time     88.1212
    CHARGE:  cpu time      0.2580: real time      0.2594
    --------------------------------------------
      LOOP:  cpu time    176.4753: real time    177.5110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6736842E+01  (-0.3834228E+01)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.6019262 magnetization       3.5222466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27190.03038255
  -exchange      EXHF   =      4810.58853707
  -V(xc)+E(xc)   XCENC  =      1968.98882366
  PAW double counting   =    318168.34852516  -317286.10806100
  entropy T*S    EENTRO =        -0.04550224
  eigenvalues    EBANDS =    -10764.48035990
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.20796548 eV

  energy without entropy =    -2089.16246324  energy(sigma->0) =    -2089.18521436
  exchange ACFDT corr.  =        -0.83457210  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2410: real time      0.2422
    SETDIJ:  cpu time      2.6887: real time      2.6997
    TRIAL :  cpu time     85.9128: real time     86.4338
    CORREC:  cpu time     86.7397: real time     87.2126
    CHARGE:  cpu time      0.2578: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    175.8410: real time    176.8565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3820600E+01  (-0.1127550E+01)
 number of electron    1123.9999976 magnetization       4.9999985
 augmentation part      141.8220000 magnetization       3.5510408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27118.95301589
  -exchange      EXHF   =      4803.16015413
  -V(xc)+E(xc)   XCENC  =      1967.17537308
  PAW double counting   =    317185.50533783  -316304.45721703
  entropy T*S    EENTRO =        -0.04412279
  eigenvalues    EBANDS =    -10828.94224121
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.02856565 eV

  energy without entropy =    -2092.98444285  energy(sigma->0) =    -2093.00650425
  exchange ACFDT corr.  =        -0.77272940  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2408: real time      0.2419
    SETDIJ:  cpu time      2.6867: real time      2.6959
    TRIAL :  cpu time     85.7454: real time     86.2138
    CORREC:  cpu time     86.7523: real time     87.2225
    CHARGE:  cpu time      0.2584: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    175.6848: real time    176.6482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091871E+01  (-0.5348584E+00)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9845006 magnetization       3.5860160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27089.24834965
  -exchange      EXHF   =      4799.61449596
  -V(xc)+E(xc)   XCENC  =      1966.48049935
  PAW double counting   =    317068.25055793  -316188.84720794
  entropy T*S    EENTRO =        -0.04263715
  eigenvalues    EBANDS =    -10853.85485562
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.12043706 eV

  energy without entropy =    -2094.07779991  energy(sigma->0) =    -2094.09911849
  exchange ACFDT corr.  =        -0.63480803  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2399: real time      0.2412
    SETDIJ:  cpu time      2.6910: real time      2.7018
    TRIAL :  cpu time     99.4895: real time    100.1098
    CORREC:  cpu time     86.8463: real time     87.3164
    CHARGE:  cpu time      0.2491: real time      0.2505
    --------------------------------------------
      LOOP:  cpu time    189.5271: real time    190.6338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5309606E+00  (-0.1721441E+00)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      142.0475809 magnetization       3.6106064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27083.51052291
  -exchange      EXHF   =      4798.31791643
  -V(xc)+E(xc)   XCENC  =      1966.42534708
  PAW double counting   =    317438.16561529  -316560.26384396
  entropy T*S    EENTRO =        -0.03922515
  eigenvalues    EBANDS =    -10857.27181810
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.65139763 eV

  energy without entropy =    -2094.61217248  energy(sigma->0) =    -2094.63178506
  exchange ACFDT corr.  =        -0.39314762  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2427: real time      0.2440
    SETDIJ:  cpu time      2.6956: real time      2.7068
    TRIAL :  cpu time     85.7136: real time     86.1836
    CORREC:  cpu time     86.7596: real time     87.2319
    CHARGE:  cpu time      0.2529: real time      0.2541
    --------------------------------------------
      LOOP:  cpu time    175.6752: real time    176.6339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1700700E+00  (-0.9693309E-01)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      142.0391828 magnetization       3.6039739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27090.52963079
  -exchange      EXHF   =      4798.39864270
  -V(xc)+E(xc)   XCENC  =      1966.64012609
  PAW double counting   =    317858.49873277  -316981.24295568
  entropy T*S    EENTRO =        -0.03844832
  eigenvalues    EBANDS =    -10850.07570324
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.82146762 eV

  energy without entropy =    -2094.78301930  energy(sigma->0) =    -2094.80224346
  exchange ACFDT corr.  =        -0.40774992  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2247: real time      0.2258
    SETDIJ:  cpu time      2.6978: real time      2.7094
    TRIAL :  cpu time     92.6574: real time     93.1716
    CORREC:  cpu time     86.8429: real time     87.3019
    CHARGE:  cpu time      0.2583: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    182.6887: real time    183.6884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9732362E-01  (-0.5023759E-01)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      142.0099927 magnetization       3.6070737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.15898027
  -exchange      EXHF   =      4798.69461451
  -V(xc)+E(xc)   XCENC  =      1966.80619338
  PAW double counting   =    318303.07152916  -317425.62620645
  entropy T*S    EENTRO =        -0.03703763
  eigenvalues    EBANDS =    -10849.19603894
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.91879124 eV

  energy without entropy =    -2094.88175362  energy(sigma->0) =    -2094.90027243
  exchange ACFDT corr.  =        -0.21954883  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2409: real time      0.2422
    SETDIJ:  cpu time      2.6954: real time      2.7070
    TRIAL :  cpu time     92.3527: real time     92.8581
    CORREC:  cpu time     86.7743: real time     87.3164
    CHARGE:  cpu time      0.2609: real time      0.2622
    --------------------------------------------
      LOOP:  cpu time    182.3359: real time    183.4000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5023352E-01  (-0.2517979E-01)
 number of electron    1123.9999975 magnetization       4.9999985
 augmentation part      141.9768485 magnetization       3.6093259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27090.40568042
  -exchange      EXHF   =      4798.67961387
  -V(xc)+E(xc)   XCENC  =      1966.76506108
  PAW double counting   =    318713.33735551  -317835.85571887
  entropy T*S    EENTRO =        -0.03629078
  eigenvalues    EBANDS =    -10850.98116399
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.96902477 eV

  energy without entropy =    -2094.93273399  energy(sigma->0) =    -2094.95087938
  exchange ACFDT corr.  =        -0.17288760  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2434: real time      0.2447
    SETDIJ:  cpu time      2.6972: real time      2.7082
    TRIAL :  cpu time     86.1284: real time     86.6052
    CORREC:  cpu time     86.7285: real time     87.1821
    CHARGE:  cpu time      0.2587: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    176.0573: real time    177.0232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2533319E-01  (-0.9438474E-02)
 number of electron    1123.9999975 magnetization       4.9999984
 augmentation part      141.9741695 magnetization       3.6125502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27084.79717193
  -exchange      EXHF   =      4798.47153443
  -V(xc)+E(xc)   XCENC  =      1966.60515089
  PAW double counting   =    319035.77853376  -318158.26047431
  entropy T*S    EENTRO =        -0.03588923
  eigenvalues    EBANDS =    -10856.28418570
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.99435796 eV

  energy without entropy =    -2094.95846873  energy(sigma->0) =    -2094.97641334
  exchange ACFDT corr.  =        -0.16454675  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2237: real time      0.2249
    SETDIJ:  cpu time      2.6959: real time      2.7070
    TRIAL :  cpu time     85.8334: real time     86.2886
    CORREC:  cpu time     86.9032: real time     87.3681
    CHARGE:  cpu time      0.2550: real time      0.2562
    --------------------------------------------
      LOOP:  cpu time    175.9231: real time    176.8687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9433532E-02  (-0.4588417E-02)
 number of electron    1123.9999975 magnetization       4.9999984
 augmentation part      141.9848507 magnetization       3.6171482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27085.51736565
  -exchange      EXHF   =      4798.68046816
  -V(xc)+E(xc)   XCENC  =      1966.66754276
  PAW double counting   =    319197.74114713  -318320.17842310
  entropy T*S    EENTRO =        -0.03529891
  eigenvalues    EBANDS =    -10855.88981724
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.00379149 eV

  energy without entropy =    -2094.96849258  energy(sigma->0) =    -2094.98614204
  exchange ACFDT corr.  =        -0.16020200  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2412: real time      0.2426
    SETDIJ:  cpu time      2.7003: real time      2.7117
    TRIAL :  cpu time     86.3202: real time     86.7796
    CORREC:  cpu time     86.7916: real time     87.2426
    CHARGE:  cpu time      0.2601: real time      0.2613
    --------------------------------------------
      LOOP:  cpu time    176.3146: real time    177.2612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4607949E-02  (-0.1725428E-02)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9883605 magnetization       3.6169248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27089.94106515
  -exchange      EXHF   =      4799.09111435
  -V(xc)+E(xc)   XCENC  =      1966.83994426
  PAW double counting   =    319242.09186093  -318364.51463429
  entropy T*S    EENTRO =        -0.03507000
  eigenvalues    EBANDS =    -10852.06886633
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.00839944 eV

  energy without entropy =    -2094.97332944  energy(sigma->0) =    -2094.99086444
  exchange ACFDT corr.  =        -0.15110781  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2237: real time      0.2249
    SETDIJ:  cpu time      2.6902: real time      2.7013
    TRIAL :  cpu time     89.4187: real time     89.9120
    CORREC:  cpu time     86.7690: real time     87.2305
    CHARGE:  cpu time      0.2593: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    179.3727: real time    180.3531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1727306E-02  (-0.1205777E-02)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9904932 magnetization       3.6179096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.08666765
  -exchange      EXHF   =      4799.31489112
  -V(xc)+E(xc)   XCENC  =      1966.93175868
  PAW double counting   =    319192.76159414  -318315.13850321
  entropy T*S    EENTRO =        -0.03478315
  eigenvalues    EBANDS =    -10850.28667552
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01012675 eV

  energy without entropy =    -2094.97534360  energy(sigma->0) =    -2094.99273517
  exchange ACFDT corr.  =        -0.15063992  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2474: real time      0.2487
    SETDIJ:  cpu time      2.7009: real time      2.7122
    TRIAL :  cpu time     85.8847: real time     86.3409
    CORREC:  cpu time     86.7171: real time     87.1864
    CHARGE:  cpu time      0.2537: real time      0.2549
    --------------------------------------------
      LOOP:  cpu time    175.8234: real time    176.7648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204742E-02  (-0.6238991E-03)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9876730 magnetization       3.6177522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27093.51314765
  -exchange      EXHF   =      4799.42979385
  -V(xc)+E(xc)   XCENC  =      1966.97580865
  PAW double counting   =    319071.01261902  -318193.39818624
  entropy T*S    EENTRO =        -0.03451903
  eigenvalues    EBANDS =    -10849.01198166
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01133149 eV

  energy without entropy =    -2094.97681246  energy(sigma->0) =    -2094.99407198
  exchange ACFDT corr.  =        -0.14639305  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2405: real time      0.2418
    SETDIJ:  cpu time      2.6982: real time      2.7092
    TRIAL :  cpu time     85.7155: real time     86.1752
    CORREC:  cpu time     86.6858: real time     87.1478
    CHARGE:  cpu time      0.2598: real time      0.2610
    --------------------------------------------
      LOOP:  cpu time    175.6012: real time    176.5382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6236407E-03  (-0.3278719E-03)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9849050 magnetization       3.6169241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27093.02871575
  -exchange      EXHF   =      4799.38951577
  -V(xc)+E(xc)   XCENC  =      1966.94968683
  PAW double counting   =    318922.77406830  -318045.16971460
  entropy T*S    EENTRO =        -0.03432609
  eigenvalues    EBANDS =    -10849.42082234
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01195513 eV

  energy without entropy =    -2094.97762904  energy(sigma->0) =    -2094.99479208
  exchange ACFDT corr.  =        -0.14297168  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2246: real time      0.2256
    SETDIJ:  cpu time      2.7002: real time      2.7095
    TRIAL :  cpu time     85.8589: real time     86.2738
    CORREC:  cpu time     86.7589: real time     87.2216
    CHARGE:  cpu time      0.2605: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    175.8155: real time    176.7069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3278790E-03  (-0.2111043E-03)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9851607 magnetization       3.6171020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.44030896
  -exchange      EXHF   =      4799.34966946
  -V(xc)+E(xc)   XCENC  =      1966.92642416
  PAW double counting   =    318789.06002310  -317911.44647620
  entropy T*S    EENTRO =        -0.03414818
  eigenvalues    EBANDS =    -10849.95583417
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01228301 eV

  energy without entropy =    -2094.97813483  energy(sigma->0) =    -2094.99520892
  exchange ACFDT corr.  =        -0.14125771  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2241: real time      0.2252
    SETDIJ:  cpu time      2.6970: real time      2.7078
    TRIAL :  cpu time     85.7099: real time     86.1646
    CORREC:  cpu time     86.7190: real time     87.1855
    CHARGE:  cpu time      0.2609: real time      0.2621
    --------------------------------------------
      LOOP:  cpu time    175.6121: real time    176.5584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2106700E-03  (-0.2206500E-03)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9873073 magnetization       3.6174190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.56702337
  -exchange      EXHF   =      4799.35154548
  -V(xc)+E(xc)   XCENC  =      1966.92656860
  PAW double counting   =    318690.86570712  -317813.25629983
  entropy T*S    EENTRO =        -0.03390866
  eigenvalues    EBANDS =    -10849.82738920
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01249368 eV

  energy without entropy =    -2094.97858501  energy(sigma->0) =    -2094.99553935
  exchange ACFDT corr.  =        -0.13887262  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.2685: real time      4.5642
    SETDIJ:  cpu time      3.0697: real time      3.1847
    TRIAL :  cpu time     95.9635: real time     98.9260
    CORREC:  cpu time     86.6271: real time     87.0965
    CHARGE:  cpu time      0.2607: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    190.1916: real time    194.0479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2250896E-03  (-0.1651755E-03)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9882593 magnetization       3.6177813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27093.13622217
  -exchange      EXHF   =      4799.39129382
  -V(xc)+E(xc)   XCENC  =      1966.94641982
  PAW double counting   =    318601.27920264  -317723.67303981
  entropy T*S    EENTRO =        -0.03368658
  eigenvalues    EBANDS =    -10849.31501009
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01271877 eV

  energy without entropy =    -2094.97903219  energy(sigma->0) =    -2094.99587548
  exchange ACFDT corr.  =        -0.13616862  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2261: real time      0.2273
    SETDIJ:  cpu time      2.6944: real time      2.7055
    TRIAL :  cpu time     85.5358: real time     86.0121
    CORREC:  cpu time     86.8656: real time     87.3484
    CHARGE:  cpu time      0.2599: real time      0.2612
    --------------------------------------------
      LOOP:  cpu time    175.5831: real time    176.5632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1650761E-03  (-0.1472785E-03)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9881337 magnetization       3.6183826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27093.15938365
  -exchange      EXHF   =      4799.39047341
  -V(xc)+E(xc)   XCENC  =      1966.94779364
  PAW double counting   =    318568.29984264  -317690.70241301
  entropy T*S    EENTRO =        -0.03346794
  eigenvalues    EBANDS =    -10849.28405599
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01288384 eV

  energy without entropy =    -2094.97941590  energy(sigma->0) =    -2094.99614987
  exchange ACFDT corr.  =        -0.13387428  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2437: real time      0.2450
    SETDIJ:  cpu time      2.7046: real time      2.7159
    TRIAL :  cpu time     85.5680: real time     86.0451
    CORREC:  cpu time     86.6154: real time     87.0861
    CHARGE:  cpu time      0.2597: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    175.3927: real time    176.3656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1480232E-03  (-0.1404418E-03)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9864506 magnetization       3.6185479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.85535361
  -exchange      EXHF   =      4799.35945191
  -V(xc)+E(xc)   XCENC  =      1966.93513919
  PAW double counting   =    318564.64408842  -317687.05836630
  entropy T*S    EENTRO =        -0.03327811
  eigenvalues    EBANDS =    -10849.53306922
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01303187 eV

  energy without entropy =    -2094.97975376  energy(sigma->0) =    -2094.99639281
  exchange ACFDT corr.  =        -0.13134720  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2261: real time      0.2272
    SETDIJ:  cpu time      2.6971: real time      2.7083
    TRIAL :  cpu time     85.6751: real time     86.1676
    CORREC:  cpu time     86.8116: real time     87.3012
    CHARGE:  cpu time      0.2611: real time      0.2624
    --------------------------------------------
      LOOP:  cpu time    175.6829: real time    176.6806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404178E-03  (-0.9392759E-04)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9858637 magnetization       3.6186919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.35673545
  -exchange      EXHF   =      4799.32193466
  -V(xc)+E(xc)   XCENC  =      1966.91830183
  PAW double counting   =    318597.20009031  -317719.60711755
  entropy T*S    EENTRO =        -0.03312919
  eigenvalues    EBANDS =    -10849.98491366
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01317229 eV

  energy without entropy =    -2094.98004309  energy(sigma->0) =    -2094.99660769
  exchange ACFDT corr.  =        -0.12945044  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2417: real time      0.2431
    SETDIJ:  cpu time      2.7048: real time      2.7161
    TRIAL :  cpu time     85.9791: real time     86.4537
    CORREC:  cpu time     86.8608: real time     87.3348
    CHARGE:  cpu time      0.2591: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    176.0468: real time    177.0118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9118135E-04  (-0.5726199E-04)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9867146 magnetization       3.6191861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.24739922
  -exchange      EXHF   =      4799.31756756
  -V(xc)+E(xc)   XCENC  =      1966.91693981
  PAW double counting   =    318640.97491131  -317763.37404997
  entropy T*S    EENTRO =        -0.03302872
  eigenvalues    EBANDS =    -10850.09664946
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01326347 eV

  energy without entropy =    -2094.98023475  energy(sigma->0) =    -2094.99674911
  exchange ACFDT corr.  =        -0.12812070  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2443: real time      0.2456
    SETDIJ:  cpu time      2.7064: real time      2.7176
    TRIAL :  cpu time     85.7325: real time     86.2028
    CORREC:  cpu time     88.9563: real time     89.4343
    CHARGE:  cpu time      0.2575: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    177.9089: real time    178.8806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5714471E-04  (-0.5382535E-04)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9879072 magnetization       3.6196486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.45578771
  -exchange      EXHF   =      4799.33199717
  -V(xc)+E(xc)   XCENC  =      1966.92489033
  PAW double counting   =    318677.96836294  -317800.37234196
  entropy T*S    EENTRO =        -0.03296490
  eigenvalues    EBANDS =    -10849.90595835
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01332061 eV

  energy without entropy =    -2094.98035571  energy(sigma->0) =    -2094.99683816
  exchange ACFDT corr.  =        -0.12697410  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2266: real time      0.2281
    SETDIJ:  cpu time      2.7088: real time      2.7202
    TRIAL :  cpu time     85.5481: real time     86.0457
    CORREC:  cpu time     86.9547: real time     87.4501
    CHARGE:  cpu time      0.2567: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    175.6961: real time    176.7259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5324685E-04  (-0.3594242E-04)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9883040 magnetization       3.6197636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.69144655
  -exchange      EXHF   =      4799.34891502
  -V(xc)+E(xc)   XCENC  =      1966.93381840
  PAW double counting   =    318704.40737834  -317826.81964789
  entropy T*S    EENTRO =        -0.03293151
  eigenvalues    EBANDS =    -10849.68797197
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01337386 eV

  energy without entropy =    -2094.98044235  energy(sigma->0) =    -2094.99690810
  exchange ACFDT corr.  =        -0.12624040  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2420: real time      0.2434
    SETDIJ:  cpu time      2.7084: real time      2.7195
    TRIAL :  cpu time     85.6839: real time     86.1571
    CORREC:  cpu time     86.8988: real time     87.3684
    CHARGE:  cpu time      0.2591: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.7936: real time    176.7619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3514668E-04  (-0.2480980E-04)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9882503 magnetization       3.6198169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.73929378
  -exchange      EXHF   =      4799.35504906
  -V(xc)+E(xc)   XCENC  =      1966.93680267
  PAW double counting   =    318715.39898305  -317837.81283187
  entropy T*S    EENTRO =        -0.03291450
  eigenvalues    EBANDS =    -10849.64773232
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01340901 eV

  energy without entropy =    -2094.98049450  energy(sigma->0) =    -2094.99695175
  exchange ACFDT corr.  =        -0.12603179  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2272: real time      0.2283
    SETDIJ:  cpu time      2.7038: real time      2.7150
    TRIAL :  cpu time     87.4206: real time     89.2766
    CORREC:  cpu time     86.7393: real time     87.2248
    CHARGE:  cpu time      0.2577: real time      0.2594
    --------------------------------------------
      LOOP:  cpu time    177.3498: real time    179.7174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2330628E-04  (-0.1491499E-04)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9881282 magnetization       3.6198686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.71881441
  -exchange      EXHF   =      4799.35448084
  -V(xc)+E(xc)   XCENC  =      1966.93624993
  PAW double counting   =    318716.97484766  -317839.38838350
  entropy T*S    EENTRO =        -0.03290888
  eigenvalues    EBANDS =    -10849.66744401
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01343231 eV

  energy without entropy =    -2094.98052343  energy(sigma->0) =    -2094.99697787
  exchange ACFDT corr.  =        -0.12585329  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2435: real time      0.2448
    SETDIJ:  cpu time      2.6981: real time      2.7099
    TRIAL :  cpu time     85.6951: real time     86.1794
    CORREC:  cpu time     86.6551: real time     87.1565
    CHARGE:  cpu time      0.2593: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    175.5524: real time    176.5631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360915E-04  (-0.1002659E-04)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9880496 magnetization       3.6198691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.72154627
  -exchange      EXHF   =      4799.35439679
  -V(xc)+E(xc)   XCENC  =      1966.93581193
  PAW double counting   =    318713.74786458  -317836.16148923
  entropy T*S    EENTRO =        -0.03290611
  eigenvalues    EBANDS =    -10849.66412052
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01344592 eV

  energy without entropy =    -2094.98053981  energy(sigma->0) =    -2094.99699287
  exchange ACFDT corr.  =        -0.12568346  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2447: real time      0.2460
    SETDIJ:  cpu time      2.7066: real time      2.7182
    TRIAL :  cpu time     85.6081: real time     86.0897
    CORREC:  cpu time     86.8949: real time     87.3919
    CHARGE:  cpu time      0.2592: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    175.7146: real time    176.7159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9727632E-05  (-0.5752906E-05)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9880875 magnetization       3.6198728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.75852304
  -exchange      EXHF   =      4799.35792617
  -V(xc)+E(xc)   XCENC  =      1966.93692366
  PAW double counting   =    318708.70297733  -317831.11635012
  entropy T*S    EENTRO =        -0.03290487
  eigenvalues    EBANDS =    -10849.63204924
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01345565 eV

  energy without entropy =    -2094.98055078  energy(sigma->0) =    -2094.99700321
  exchange ACFDT corr.  =        -0.12561578  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2447: real time      0.2459
    SETDIJ:  cpu time      2.7074: real time      2.7192
    TRIAL :  cpu time     85.8629: real time     86.3406
    CORREC:  cpu time     86.6869: real time     87.1726
    CHARGE:  cpu time      0.2586: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    175.7617: real time    176.7585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5692046E-05  (-0.3954462E-05)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9881538 magnetization       3.6199162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.81703089
  -exchange      EXHF   =      4799.36306904
  -V(xc)+E(xc)   XCENC  =      1966.93888139
  PAW double counting   =    318704.50199220  -317826.91548836
  entropy T*S    EENTRO =        -0.03290497
  eigenvalues    EBANDS =    -10849.58052553
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01346134 eV

  energy without entropy =    -2094.98055637  energy(sigma->0) =    -2094.99700886
  exchange ACFDT corr.  =        -0.12561243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2281: real time      0.2292
    SETDIJ:  cpu time      2.7020: real time      2.7143
    TRIAL :  cpu time     85.6484: real time     86.1389
    CORREC:  cpu time    121.4982: real time    122.1663
    CHARGE:  cpu time      3.3169: real time      3.3341
    --------------------------------------------
      LOOP:  cpu time    213.3949: real time    214.5962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3967003E-05  (-0.2403263E-05)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9880431 magnetization       3.6198930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.87281915
  -exchange      EXHF   =      4799.36711233
  -V(xc)+E(xc)   XCENC  =      1966.94042457
  PAW double counting   =    318701.30143655  -317823.71540434
  entropy T*S    EENTRO =        -0.03290323
  eigenvalues    EBANDS =    -10849.52985597
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01346531 eV

  energy without entropy =    -2094.98056207  energy(sigma->0) =    -2094.99701369
  exchange ACFDT corr.  =        -0.12555904  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5152: real time      0.5180
    SETDIJ:  cpu time      2.7047: real time      2.7172
    TRIAL :  cpu time     85.7410: real time     86.2229
    CORREC:  cpu time     86.8660: real time     87.3496
    CHARGE:  cpu time      0.2609: real time      0.2623
    --------------------------------------------
      LOOP:  cpu time    176.1387: real time    177.1229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2407544E-05  (-0.1746204E-05)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9880227 magnetization       3.6199228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.84062087
  -exchange      EXHF   =      4799.36513946
  -V(xc)+E(xc)   XCENC  =      1966.93944460
  PAW double counting   =    318702.29055614  -317824.70335086
  entropy T*S    EENTRO =        -0.03290061
  eigenvalues    EBANDS =    -10849.56027864
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01346771 eV

  energy without entropy =    -2094.98056711  energy(sigma->0) =    -2094.99701741
  exchange ACFDT corr.  =        -0.12553711  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2430: real time      0.2446
    SETDIJ:  cpu time      2.7005: real time      2.7124
    TRIAL :  cpu time     85.8617: real time     86.3364
    CORREC:  cpu time     86.9297: real time     87.4136
    CHARGE:  cpu time      0.2612: real time      0.2626
    --------------------------------------------
      LOOP:  cpu time    175.9974: real time    176.9784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1753211E-05  (-0.1604053E-05)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9880646 magnetization       3.6199383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.82602955
  -exchange      EXHF   =      4799.36368927
  -V(xc)+E(xc)   XCENC  =      1966.93878324
  PAW double counting   =    318703.86946991  -317826.28237251
  entropy T*S    EENTRO =        -0.03289482
  eigenvalues    EBANDS =    -10849.57265491
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01346947 eV

  energy without entropy =    -2094.98057464  energy(sigma->0) =    -2094.99702206
  exchange ACFDT corr.  =        -0.12548175  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2431: real time      0.2445
    SETDIJ:  cpu time      2.7058: real time      2.7182
    TRIAL :  cpu time     85.7209: real time     86.1887
    CORREC:  cpu time     86.7978: real time     87.2846
    CHARGE:  cpu time      0.2612: real time      0.2627
    --------------------------------------------
      LOOP:  cpu time    175.7301: real time    176.7185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1605910E-05  (-0.1483010E-05)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9881256 magnetization       3.6199841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.83131631
  -exchange      EXHF   =      4799.36434414
  -V(xc)+E(xc)   XCENC  =      1966.93911904
  PAW double counting   =    318706.12826948  -317828.54137519
  entropy T*S    EENTRO =        -0.03288839
  eigenvalues    EBANDS =    -10849.56816311
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01347107 eV

  energy without entropy =    -2094.98058268  energy(sigma->0) =    -2094.99702688
  exchange ACFDT corr.  =        -0.12543882  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2291: real time      0.2303
    SETDIJ:  cpu time      2.7076: real time      2.7197
    TRIAL :  cpu time     97.2925: real time     97.8631
    CORREC:  cpu time     86.6899: real time     87.1920
    CHARGE:  cpu time      0.2599: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time    187.1803: real time    188.2796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1474113E-05  (-0.9648043E-06)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9880464 magnetization       3.6199638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.84929059
  -exchange      EXHF   =      4799.36501666
  -V(xc)+E(xc)   XCENC  =      1966.93952235
  PAW double counting   =    318708.18597433  -317830.59972541
  entropy T*S    EENTRO =        -0.03288086
  eigenvalues    EBANDS =    -10849.55062719
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01347255 eV

  energy without entropy =    -2094.98059169  energy(sigma->0) =    -2094.99703212
  exchange ACFDT corr.  =        -0.12530430  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2431: real time      0.2445
    SETDIJ:  cpu time      2.6967: real time      2.7084
    TRIAL :  cpu time     87.4309: real time     87.9436
    CORREC:  cpu time     86.6605: real time     87.1723
    EDDIAG:  cpu time     83.3586: real time     83.8172
    CHARGE:  cpu time      0.3037: real time      0.3053
    --------------------------------------------
      LOOP:  cpu time    260.6946: real time    262.1981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9654514E-06  (-0.7256311E-06)
 number of electron    1123.9999976 magnetization       4.9999984
 augmentation part      141.9880014 magnetization       3.6199647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27092.83326796
  -exchange      EXHF   =      4799.36249336
  -V(xc)+E(xc)   XCENC  =      1966.93903136
  PAW double counting   =    318708.99705311  -317831.40996469
  entropy T*S    EENTRO =        -0.03287460
  eigenvalues    EBANDS =    -10849.56599981
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.01347351 eV

  energy without entropy =    -2094.98059892  energy(sigma->0) =    -2094.99703622
  exchange ACFDT corr.  =        -0.12522669  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.6769


 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  -5.1948       2  -5.1739       3  -5.1446       4  -5.1621       5  -5.1910
       6  -5.2092       7  -5.1482       8  -5.1866       9  -5.1824      10  -5.1894
      11  -5.1896      12  -5.1694      13  -5.1992      14  -5.1767      15  -5.1764
      16  -5.2141      17 -70.7731      18 -70.8515      19 -70.8427      20 -70.7927
      21 -70.8514      22 -70.8331      23 -70.8573      24 -70.8522      25 -70.8343
      26 -70.7777      27 -70.8176      28 -70.8427      29 -70.8720      30 -70.8200
      31 -70.8863      32 -82.0216      33 -82.0683      34 -82.0156      35 -82.0604
      36 -82.0374      37 -82.0285      38 -81.9974      39 -82.0161      40 -82.0430
      41 -82.0198      42 -82.0186      43 -82.0085      44 -81.9613      45 -82.0279
      46 -82.0335      47 -82.0396      48 -81.9594      49 -82.0558      50 -82.0113
      51 -82.0321      52 -82.0264      53 -81.9880      54 -82.0204      55 -82.0202
      56 -82.0231      57 -82.0318      58 -82.0333      59 -81.9833      60 -82.0349
      61 -82.0322      62 -82.0225      63 -82.0167      64 -81.6803      65 -81.7309
      66 -81.7453      67 -81.7495      68 -81.7160      69 -81.7677      70 -81.7466
      71 -81.7542      72 -81.7456      73 -81.7317      74 -81.7701      75 -81.7333
      76 -81.7512      77 -81.7999      78 -81.6905      79 -81.7591      80 -63.4522
      81 -63.4790      82 -63.4714      83 -63.4751      84 -63.5427      85 -63.4804
      86 -63.4865      87 -63.4800      88 -63.4824      89 -63.5161      90 -63.4536
      91 -63.4925      92 -63.4858      93 -63.4655      94 -63.4418      95 -63.4638
      96 -64.2541      97 -64.3321      98 -64.2960      99 -64.3024     100 -64.2860
     101 -64.3113     102 -64.2973     103 -64.3094     104 -64.2993     105 -64.2982
     106 -64.3353     107 -64.2809     108 -64.3032     109 -64.3334     110 -64.2896
     111 -64.3076     112 -63.3888     113 -63.6337     114 -63.4055     115 -63.4232
     116 -63.4281     117 -63.3845     118 -63.4252     119 -63.4143     120 -63.4082
     121 -63.4258     122 -63.4143     123 -63.3424     124 -63.4224     125 -63.4129
     126 -63.4241     127 -63.3965     128 -64.1979     129 -64.2218     130 -64.2034
     131 -64.2254     132 -64.1717     133 -64.2039     134 -64.2073     135 -64.2048
     136 -64.2010     137 -64.1848     138 -64.2779     139 -64.1986     140 -64.2065
     141 -64.2383     142 -64.1642     143 -64.2060     144 -63.3979     145 -63.2597
     146 -63.2998     147 -63.2911     148 -63.2612     149 -63.3165     150 -63.2900
     151 -63.3061     152 -63.2995     153 -63.2921     154 -63.2815     155 -63.2808
     156 -63.2936     157 -63.3840     158 -63.2278     159 -63.3199     160 -64.1552
     161 -64.2673     162 -64.1526     163 -64.1698     164 -64.1729     165 -64.1696
     166 -64.1469     167 -64.1646     168 -64.1741     169 -64.1687     170 -64.1650
     171 -64.1377     172 -64.1795     173 -64.1720     174 -64.1664     175 -64.1716
     176 -63.3000     177 -63.2922     178 -63.5297     179 -63.2877     180 -63.2943
     181 -63.3777     182 -63.2152     183 -63.3194     184 -63.1714     185 -63.2869
     186 -63.3001     187 -63.2892     188 -63.2561     189 -63.3342     190 -63.2910
     191 -63.3190     192 -64.2744     193 -64.2653     194 -64.2655     195 -64.2329
     196 -64.2627     197 -64.2594     198 -64.2501     199 -64.2418     200 -64.2374
     201 -64.3316     202 -64.2433     203 -64.2484     204 -64.2553     205 -64.2319
     206 -64.2571     207 -64.2593     208 -42.1724



 E-fermi :  -1.7027     XC(G=0):  -6.3556     alpha+bet : -9.1563

 Fermi energy:        -1.7049789080

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7324      1.00000
      2     -23.7032      1.00000
      3     -23.6903      1.00000
      4     -23.6843      1.00000
      5     -23.5738      1.00000
      6     -23.5526      1.00000
      7     -23.5510      1.00000
      8     -23.5362      1.00000
      9     -23.3359      1.00000
     10     -23.3094      1.00000
     11     -23.2881      1.00000
     12     -23.2836      1.00000
     13     -23.2785      1.00000
     14     -23.2571      1.00000
     15     -23.2429      1.00000
     16     -23.2249      1.00000
     17     -23.0606      1.00000
     18     -23.0381      1.00000
     19     -23.0114      1.00000
     20     -23.0021      1.00000
     21     -22.9791      1.00000
     22     -22.9596      1.00000
     23     -22.9576      1.00000
     24     -22.9562      1.00000
     25     -22.9403      1.00000
     26     -22.9345      1.00000
     27     -22.9273      1.00000
     28     -22.9136      1.00000
     29     -22.6170      1.00000
     30     -22.5852      1.00000
     31     -22.5568      1.00000
     32     -22.5445      1.00000
     33     -22.4414      1.00000
     34     -22.3738      1.00000
     35     -22.3480      1.00000
     36     -22.3437      1.00000
     37     -22.3394      1.00000
     38     -22.3274      1.00000
     39     -22.3090      1.00000
     40     -22.3023      1.00000
     41     -22.2922      1.00000
     42     -22.2832      1.00000
     43     -22.2765      1.00000
     44     -22.2590      1.00000
     45     -21.8641      1.00000
     46     -21.8564      1.00000
     47     -21.8353      1.00000
     48     -21.8284      1.00000
     49     -21.8261      1.00000
     50     -21.8200      1.00000
     51     -21.8128      1.00000
     52     -21.8118      1.00000
     53     -21.8081      1.00000
     54     -21.8073      1.00000
     55     -21.8061      1.00000
     56     -21.8040      1.00000
     57     -21.8033      1.00000
     58     -21.8016      1.00000
     59     -21.8005      1.00000
     60     -21.7961      1.00000
     61     -21.7926      1.00000
     62     -21.7913      1.00000
     63     -21.7853      1.00000
     64     -21.7802      1.00000
     65     -21.7661      1.00000
     66     -21.5669      1.00000
     67     -21.5537      1.00000
     68     -21.5481      1.00000
     69     -21.5204      1.00000
     70     -21.4885      1.00000
     71     -21.4625      1.00000
     72     -21.4316      1.00000
     73     -21.4242      1.00000
     74     -21.4166      1.00000
     75     -21.3967      1.00000
     76     -21.3917      1.00000
     77     -21.3894      1.00000
     78     -21.3789      1.00000
     79     -21.3688      1.00000
     80     -21.3292      1.00000
     81     -21.3162      1.00000
     82     -21.2188      1.00000
     83     -21.2114      1.00000
     84     -21.1784      1.00000
     85     -21.1710      1.00000
     86     -21.1571      1.00000
     87     -21.1408      1.00000
     88     -21.1287      1.00000
     89     -21.1241      1.00000
     90     -21.1145      1.00000
     91     -21.1006      1.00000
     92     -21.0961      1.00000
     93     -21.0842      1.00000
     94     -21.0783      1.00000
     95     -21.0620      1.00000
     96     -21.0509      1.00000
     97     -21.0386      1.00000
     98     -21.0267      1.00000
     99     -21.0222      1.00000
    100     -21.0141      1.00000
    101     -21.0003      1.00000
    102     -20.9880      1.00000
    103     -20.9792      1.00000
    104     -20.9746      1.00000
    105     -20.9700      1.00000
    106     -20.9669      1.00000
    107     -20.9664      1.00000
    108     -20.9602      1.00000
    109     -20.9533      1.00000
    110     -20.9509      1.00000
    111     -20.9416      1.00000
    112     -20.9180      1.00000
    113     -20.8821      1.00000
    114     -20.8642      1.00000
    115     -20.8576      1.00000
    116     -20.8506      1.00000
    117     -20.8453      1.00000
    118     -20.8374      1.00000
    119     -20.8041      1.00000
    120     -20.7774      1.00000
    121     -20.7391      1.00000
    122     -20.7188      1.00000
    123     -20.7116      1.00000
    124     -20.7093      1.00000
    125     -20.7082      1.00000
    126     -20.6890      1.00000
    127     -20.6485      1.00000
    128     -20.6120      1.00000
    129     -13.4932      1.00000
    130     -13.4890      1.00000
    131     -13.4802      1.00000
    132     -13.4739      1.00000
    133     -13.4724      1.00000
    134     -13.4703      1.00000
    135     -13.4683      1.00000
    136     -13.4661      1.00000
    137     -13.4648      1.00000
    138     -13.4606      1.00000
    139     -13.4588      1.00000
    140     -13.4581      1.00000
    141     -13.4569      1.00000
    142     -13.4527      1.00000
    143     -13.4521      1.00000
    144     -13.4501      1.00000
    145     -13.4456      1.00000
    146     -13.4429      1.00000
    147     -13.4418      1.00000
    148     -13.4403      1.00000
    149     -13.4397      1.00000
    150     -13.4393      1.00000
    151     -13.4357      1.00000
    152     -13.4313      1.00000
    153     -13.4303      1.00000
    154     -13.4290      1.00000
    155     -13.4234      1.00000
    156     -13.4230      1.00000
    157     -13.4224      1.00000
    158     -13.4202      1.00000
    159     -13.4177      1.00000
    160     -13.4160      1.00000
    161     -13.4044      1.00000
    162     -13.4032      1.00000
    163     -13.4006      1.00000
    164     -13.3995      1.00000
    165     -13.3985      1.00000
    166     -13.3962      1.00000
    167     -13.3955      1.00000
    168     -13.3952      1.00000
    169     -13.3889      1.00000
    170     -13.3885      1.00000
    171     -13.3851      1.00000
    172     -13.3791      1.00000
    173     -13.3767      1.00000
    174     -13.3716      1.00000
    175     -13.3587      1.00000
    176     -13.3538      1.00000
    177     -11.5454      1.00000
    178     -11.4335      1.00000
    179     -11.3744      1.00000
    180     -11.3304      1.00000
    181     -10.9432      1.00000
    182     -10.9249      1.00000
    183     -10.8360      1.00000
    184     -10.7935      1.00000
    185     -10.7906      1.00000
    186     -10.7362      1.00000
    187     -10.7149      1.00000
    188     -10.6817      1.00000
    189     -10.6726      1.00000
    190     -10.6068      1.00000
    191     -10.5723      1.00000
    192     -10.5121      1.00000
    193     -10.1973      1.00000
    194     -10.1587      1.00000
    195     -10.1106      1.00000
    196     -10.0973      1.00000
    197     -10.0309      1.00000
    198      -9.9830      1.00000
    199      -9.9396      1.00000
    200      -9.9048      1.00000
    201      -9.8941      1.00000
    202      -9.8050      1.00000
    203      -9.7851      1.00000
    204      -9.7522      1.00000
    205      -9.2731      1.00000
    206      -9.2460      1.00000
    207      -9.2014      1.00000
    208      -9.0969      1.00000
    209      -9.0120      1.00000
    210      -8.9181      1.00000
    211      -8.8999      1.00000
    212      -8.8826      1.00000
    213      -8.8559      1.00000
    214      -8.8475      1.00000
    215      -8.8104      1.00000
    216      -8.7898      1.00000
    217      -8.7078      1.00000
    218      -8.6758      1.00000
    219      -8.6077      1.00000
    220      -8.5782      1.00000
    221      -8.5228      1.00000
    222      -8.5031      1.00000
    223      -8.4332      1.00000
    224      -8.4003      1.00000
    225      -8.3624      1.00000
    226      -8.1788      1.00000
    227      -8.1729      1.00000
    228      -8.0754      1.00000
    229      -8.0096      1.00000
    230      -7.9771      1.00000
    231      -7.9680      1.00000
    232      -7.9673      1.00000
    233      -7.9535      1.00000
    234      -7.9477      1.00000
    235      -7.9355      1.00000
    236      -7.9239      1.00000
    237      -7.9127      1.00000
    238      -7.8777      1.00000
    239      -7.8418      1.00000
    240      -7.8346      1.00000
    241      -7.8176      1.00000
    242      -7.8102      1.00000
    243      -7.7818      1.00000
    244      -7.7530      1.00000
    245      -7.7225      1.00000
    246      -7.6974      1.00000
    247      -7.6679      1.00000
    248      -7.6241      1.00000
    249      -7.5748      1.00000
    250      -7.5476      1.00000
    251      -7.5345      1.00000
    252      -7.5227      1.00000
    253      -7.4970      1.00000
    254      -7.4628      1.00000
    255      -7.4397      1.00000
    256      -7.4019      1.00000
    257      -7.3921      1.00000
    258      -7.3778      1.00000
    259      -7.3436      1.00000
    260      -7.3285      1.00000
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    768      12.7409      0.00000
 Fermi energy:        -1.7027405819

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7286      1.00000
      2     -23.7004      1.00000
      3     -23.6879      1.00000
      4     -23.6826      1.00000
      5     -23.5696      1.00000
      6     -23.5524      1.00000
      7     -23.5468      1.00000
      8     -23.5362      1.00000
      9     -23.3318      1.00000
     10     -23.3067      1.00000
     11     -23.2842      1.00000
     12     -23.2810      1.00000
     13     -23.2727      1.00000
     14     -23.2529      1.00000
     15     -23.2410      1.00000
     16     -23.2216      1.00000
     17     -23.0539      1.00000
     18     -23.0350      1.00000
     19     -23.0048      1.00000
     20     -22.9985      1.00000
     21     -22.9777      1.00000
     22     -22.9595      1.00000
     23     -22.9524      1.00000
     24     -22.9506      1.00000
     25     -22.9388      1.00000
     26     -22.9351      1.00000
     27     -22.9219      1.00000
     28     -22.9132      1.00000
     29     -22.6105      1.00000
     30     -22.5809      1.00000
     31     -22.5507      1.00000
     32     -22.5398      1.00000
     33     -22.4348      1.00000
     34     -22.3686      1.00000
     35     -22.3443      1.00000
     36     -22.3374      1.00000
     37     -22.3355      1.00000
     38     -22.3243      1.00000
     39     -22.3047      1.00000
     40     -22.2990      1.00000
     41     -22.2861      1.00000
     42     -22.2818      1.00000
     43     -22.2715      1.00000
     44     -22.2566      1.00000
     45     -21.8654      1.00000
     46     -21.8584      1.00000
     47     -21.8366      1.00000
     48     -21.8274      1.00000
     49     -21.8272      1.00000
     50     -21.8189      1.00000
     51     -21.8114      1.00000
     52     -21.8110      1.00000
     53     -21.8074      1.00000
     54     -21.8059      1.00000
     55     -21.8020      1.00000
     56     -21.8000      1.00000
     57     -21.7999      1.00000
     58     -21.7989      1.00000
     59     -21.7966      1.00000
     60     -21.7961      1.00000
     61     -21.7957      1.00000
     62     -21.7930      1.00000
     63     -21.7858      1.00000
     64     -21.7810      1.00000
     65     -21.7560      1.00000
     66     -21.5558      1.00000
     67     -21.5471      1.00000
     68     -21.5380      1.00000
     69     -21.5107      1.00000
     70     -21.4842      1.00000
     71     -21.4477      1.00000
     72     -21.4363      1.00000
     73     -21.4105      1.00000
     74     -21.4040      1.00000
     75     -21.3994      1.00000
     76     -21.3883      1.00000
     77     -21.3764      1.00000
     78     -21.3674      1.00000
     79     -21.3659      1.00000
     80     -21.2892      1.00000
     81     -21.2083      1.00000
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    674      10.6049      0.00000
    675      10.6199      0.00000
    676      10.6270      0.00000
    677      10.6538      0.00000
    678      10.6850      0.00000
    679      10.6921      0.00000
    680      10.7053      0.00000
    681      10.7160      0.00000
    682      10.7188      0.00000
    683      10.7499      0.00000
    684      10.7657      0.00000
    685      10.8200      0.00000
    686      10.8688      0.00000
    687      10.9017      0.00000
    688      10.9033      0.00000
    689      10.9219      0.00000
    690      10.9439      0.00000
    691      10.9517      0.00000
    692      10.9580      0.00000
    693      10.9710      0.00000
    694      10.9855      0.00000
    695      11.0218      0.00000
    696      11.0386      0.00000
    697      11.0432      0.00000
    698      11.0676      0.00000
    699      11.1293      0.00000
    700      11.1921      0.00000
    701      11.1994      0.00000
    702      11.2025      0.00000
    703      11.2068      0.00000
    704      11.2251      0.00000
    705      11.2431      0.00000
    706      11.2557      0.00000
    707      11.2873      0.00000
    708      11.3105      0.00000
    709      11.3687      0.00000
    710      11.3967      0.00000
    711      11.4161      0.00000
    712      11.4363      0.00000
    713      11.4430      0.00000
    714      11.4576      0.00000
    715      11.4877      0.00000
    716      11.5078      0.00000
    717      11.5220      0.00000
    718      11.5346      0.00000
    719      11.5495      0.00000
    720      11.5562      0.00000
    721      11.5696      0.00000
    722      11.6369      0.00000
    723      11.6491      0.00000
    724      11.6755      0.00000
    725      11.6882      0.00000
    726      11.7041      0.00000
    727      11.7120      0.00000
    728      11.7385      0.00000
    729      11.7991      0.00000
    730      11.8253      0.00000
    731      11.8491      0.00000
    732      11.8745      0.00000
    733      11.8885      0.00000
    734      11.8967      0.00000
    735      11.9070      0.00000
    736      11.9233      0.00000
    737      11.9492      0.00000
    738      11.9610      0.00000
    739      11.9771      0.00000
    740      11.9808      0.00000
    741      11.9955      0.00000
    742      12.0148      0.00000
    743      12.0390      0.00000
    744      12.0598      0.00000
    745      12.0836      0.00000
    746      12.0952      0.00000
    747      12.1326      0.00000
    748      12.1461      0.00000
    749      12.1613      0.00000
    750      12.1739      0.00000
    751      12.1970      0.00000
    752      12.2065      0.00000
    753      12.2538      0.00000
    754      12.2634      0.00000
    755      12.2804      0.00000
    756      12.3039      0.00000
    757      12.3124      0.00000
    758      12.3345      0.00000
    759      12.3719      0.00000
    760      12.4032      0.00000
    761      12.4108      0.00000
    762      12.4650      0.00000
    763      12.4926      0.00000
    764      12.5607      0.00000
    765      12.5720      0.00000
    766      12.6303      0.00000
    767      12.6377      0.00000
    768      12.7243      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
-14.239  -0.000  -0.014 -13.274  -0.000  -0.012   0.001  -0.001
 -0.000 -14.261  -0.004  -0.000 -13.294  -0.003  -0.001   0.002
 -0.014  -0.004 -14.269  -0.012  -0.003 -13.301   0.001  -0.001
-13.274  -0.000  -0.012 -12.373  -0.000  -0.011   0.001  -0.001
 -0.000 -13.294  -0.003  -0.000 -12.391  -0.003  -0.001   0.002
 -0.012  -0.003 -13.301  -0.011  -0.003 -12.398   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  13.695
 -0.002   0.000  -0.002  -0.002   0.000  -0.001   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
-14.238  -0.000  -0.014 -13.274  -0.000  -0.012   0.001  -0.001
 -0.000 -14.261  -0.004  -0.000 -13.294  -0.003  -0.001   0.002
 -0.014  -0.004 -14.269  -0.012  -0.003 -13.301   0.001  -0.001
-13.274  -0.000  -0.012 -12.372  -0.000  -0.011   0.001  -0.001
 -0.000 -13.294  -0.003  -0.000 -12.391  -0.003  -0.001   0.002
 -0.012  -0.003 -13.301  -0.011  -0.003 -12.398   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  13.695
 -0.002   0.000  -0.002  -0.002   0.000  -0.001   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
  2.816   0.078  -0.140  -0.823  -0.080   0.129   0.041  -0.001   0.010   0.004   0.012  -0.004  -0.018
  0.078   2.589  -0.019  -0.080  -0.614   0.015  -0.057   0.000  -0.005   0.030  -0.015  -0.001  -0.012
 -0.140  -0.019   2.476   0.129   0.015  -0.508   0.033  -0.000  -0.010  -0.004  -0.011  -0.025   0.008
 -0.823  -0.080   0.129   0.839   0.084  -0.115  -0.046  -0.002  -0.008  -0.005  -0.012   0.004   0.014
 -0.080  -0.614   0.015   0.084   0.652  -0.010   0.062   0.003   0.004  -0.026   0.013   0.001   0.010
  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   0.010  -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
  0.005   0.003   0.001  -0.005  -0.003  -0.001   0.003   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
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.005  -0.003  -0.001   0.005   0.003   0.001  -0.003  -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
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.003   0.001   0.000  -0.003  -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   0.031   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   5.210
   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   3.695   0.000   5.252
   93        1.557   3.695   0.000   5.252
   94        1.557   3.696   0.000   5.253
   95        1.557   3.696   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   3.728   0.000   5.284
  109        1.557   3.728   0.000   5.286
  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   3.646   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   5.257
  122        1.558   3.701   0.000   5.259
  123        1.558   3.702   0.000   5.260
  124        1.558   3.700   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   3.700   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   3.747   0.000   5.303
  139        1.556   3.745   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        1.560   3.681   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   5.240
  154        1.560   3.683   0.000   5.243
  155        1.561   3.681   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   5.284
  176        1.561   3.687   0.000   5.248
  177        1.561   3.687   0.000   5.248
  178        1.566   3.631   0.000   5.197
  179        1.561   3.687   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   5.291
  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   3.733   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        1.560   3.732   0.000   5.292
  208        0.443   0.676   5.753   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  -0.001
    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   0.000
   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        0.001   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  -0.005
   81        0.000   0.004   0.000   0.004
   82        0.000   0.004   0.000   0.004
   83       -0.000  -0.004   0.000  -0.004
   84        0.009   0.101   0.000   0.110
   85        0.000   0.004   0.000   0.004
   86        0.000   0.004   0.000   0.004
   87       -0.000  -0.004   0.000  -0.004
   88        0.000   0.004   0.000   0.004
   89       -0.000  -0.005   0.000  -0.005
   90       -0.000  -0.003   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  -0.004   0.000  -0.004
   95        0.000   0.004   0.000   0.004
   96        0.000   0.001   0.000   0.001
   97        0.000   0.004   0.000   0.004
   98        0.000   0.002   0.000   0.002
   99       -0.000  -0.002   0.000  -0.002
  100       -0.000  -0.001   0.000  -0.001
  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  -0.001   0.000  -0.001
  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  -0.007   0.000  -0.008
  115        0.000   0.008   0.000   0.008
  116        0.000   0.008   0.000   0.008
  117       -0.000  -0.004   0.000  -0.005
  118       -0.000  -0.009   0.000  -0.010
  119        0.000   0.008   0.000   0.008
  120       -0.000  -0.006   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  -0.003   0.000  -0.003
  124       -0.000  -0.005   0.000  -0.006
  125        0.000   0.007   0.000   0.007
  126        0.000   0.008   0.000   0.009
  127       -0.000  -0.007   0.000  -0.007
  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  -0.003
  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  -0.007
  139        0.000   0.003   0.000   0.003
  140        0.000   0.003   0.000   0.003
  141       -0.000  -0.004   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   0.109   0.000   0.117
  145        0.000   0.019   0.000   0.019
  146        0.000   0.020   0.000   0.021
  147       -0.000  -0.019   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   0.020   0.000   0.020
  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   0.019   0.000   0.020
  156        0.000   0.020   0.000   0.020
  157       -0.001  -0.028   0.000  -0.029
  158       -0.000  -0.013   0.000  -0.013
  159        0.000   0.022   0.000   0.022
  160        0.000   0.001   0.000   0.001
  161        0.000  -0.003   0.000  -0.003
  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  -0.002
  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   0.021   0.000   0.022
  177       -0.000  -0.022   0.000  -0.022
  178        0.009   0.087   0.000   0.096
  179        0.000   0.020   0.000   0.021
  180        0.000   0.021   0.000   0.022
  181       -0.001  -0.029   0.000  -0.030
  182       -0.000  -0.014   0.000  -0.014
  183        0.001   0.024   0.000   0.024
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.019   0.000   0.020
  186        0.000   0.022   0.000   0.022
  187       -0.000  -0.020   0.000  -0.020
  188       -0.000  -0.020   0.000  -0.020
  189        0.001   0.023   0.000   0.024
  190        0.000   0.021   0.000   0.021
  191       -0.000  -0.022   0.000  -0.022
  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  -0.003   0.000  -0.003
  207        0.000   0.002   0.000   0.002
  208        0.009   0.068   4.190   4.267
--------------------------------------------------
tot          0.056   0.571   4.190   4.816

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.2202: real time    154.1299
    FORNL :  cpu time      0.7022: real time      0.7056
    STRESS:  cpu time      2.1069: real time      2.1175
    FORCOR:  cpu time      0.2025: real time      0.2035
    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  8680.03141  9763.94147  8648.84403   201.24074  -164.59974   714.16335
  E(xc)   -3260.89786 -3256.85153 -3259.80792    -1.06531    -0.06060     0.22559
  Local   -9980.54356-12267.15869 -9918.08919  -528.12057   377.79753 -1614.93787
  n-local  -529.33122  -582.56340  -548.09214    14.99390     0.16528    -1.86736
  augment   650.82627   658.95562   652.95937    -4.07812    -0.07469    -0.77019
  Kinetic 19614.39106 19638.83817 19615.17947   -14.32735     4.78729    -2.94232
  Fock    -3082.22846 -3080.49214 -3082.28321     0.22691    -0.99136     0.52857
  -------------------------------------------------------------------------------------
  Total     -50.10716   -54.27850   -40.23553     3.50998     9.79114    -0.52715
  in kB     -26.48868   -28.69382   -21.27014     1.85552     5.17599    -0.27867
  external pressure =      -25.48 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 -.245E+02 0.289E+02   -.406E+01 0.242E+02 -.285E+02   0.218E+00 0.272E+00 -.328E+00
   0.181E+01 -.720E+01 0.184E+02   -.215E+01 0.690E+01 -.179E+02   0.245E+00 0.227E+00 -.327E+00
   -.102E+02 0.187E+02 0.336E+02   0.986E+01 -.189E+02 -.331E+02   0.229E+00 0.145E+00 -.419E+00
   0.376E+01 -.787E+01 0.285E+02   -.403E+01 0.757E+01 -.279E+02   0.196E+00 0.231E+00 -.389E+00
   0.557E+01 -.658E+01 0.299E+02   -.581E+01 0.633E+01 -.293E+02   0.180E+00 0.182E+00 -.400E+00
   0.603E+01 -.458E+01 0.236E+02   -.625E+01 0.432E+01 -.231E+02   0.178E+00 0.197E+00 -.371E+00
   0.797E+01 -.283E+01 0.271E+02   -.834E+01 0.259E+01 -.267E+02   0.270E+00 0.180E+00 -.357E+00
   0.554E+01 -.577E+01 0.271E+02   -.580E+01 0.551E+01 -.266E+02   0.199E+00 0.198E+00 -.392E+00
   -.170E+00 0.243E+01 -.240E+02   0.460E+00 -.221E+01 0.235E+02   -.207E+00 -.177E+00 0.391E+00
   -.569E+00 0.731E+01 -.283E+02   0.789E+00 -.708E+01 0.278E+02   -.168E+00 -.175E+00 0.382E+00
   -.524E+01 0.110E+02 -.230E+02   0.547E+01 -.107E+02 0.225E+02   -.170E+00 -.189E+00 0.396E+00
   -.269E+01 0.635E+01 -.273E+02   0.299E+01 -.608E+01 0.267E+02   -.225E+00 -.206E+00 0.386E+00
   -.870E+01 0.143E+01 -.227E+02   0.899E+01 -.118E+01 0.222E+02   -.223E+00 -.192E+00 0.362E+00
   -.156E+02 0.118E+02 -.546E+02   0.159E+02 -.116E+02 0.540E+02   -.165E+00 -.192E+00 0.480E+00
   -.336E+01 0.852E+01 -.268E+02   0.366E+01 -.821E+01 0.263E+02   -.227E+00 -.233E+00 0.373E+00
   -.628E+01 0.221E+01 -.274E+02   0.652E+01 -.195E+01 0.269E+02   -.180E+00 -.191E+00 0.371E+00
   -.143E+02 -.361E+01 -.549E+01   0.134E+02 0.337E+01 0.488E+01   0.945E+00 0.264E+00 0.737E+00
   -.122E+02 -.700E+01 -.590E+01   0.116E+02 0.632E+01 0.520E+01   0.742E+00 0.745E+00 0.836E+00
   -.121E+02 -.749E+01 -.612E+01   0.114E+02 0.680E+01 0.549E+01   0.762E+00 0.779E+00 0.763E+00
   -.105E+02 -.822E+01 -.469E+01   0.101E+02 0.748E+01 0.411E+01   0.434E+00 0.786E+00 0.681E+00
   -.114E+02 -.683E+01 -.713E+01   0.108E+02 0.621E+01 0.643E+01   0.728E+00 0.675E+00 0.849E+00
   -.115E+02 -.601E+01 -.498E+01   0.108E+02 0.536E+01 0.436E+01   0.764E+00 0.723E+00 0.745E+00
   -.119E+02 -.673E+01 -.520E+01   0.113E+02 0.616E+01 0.464E+01   0.773E+00 0.677E+00 0.713E+00
   0.125E+02 0.772E+01 0.624E+01   -.119E+02 -.706E+01 -.554E+01   -.761E+00 -.732E+00 -.825E+00
   0.128E+02 0.533E+01 0.544E+01   -.122E+02 -.471E+01 -.483E+01   -.761E+00 -.668E+00 -.742E+00
   0.142E+02 0.641E+01 0.897E+01   -.136E+02 -.569E+01 -.852E+01   -.704E+00 -.711E+00 -.538E+00
   0.130E+02 0.860E+01 0.483E+01   -.124E+02 -.796E+01 -.418E+01   -.777E+00 -.713E+00 -.770E+00
   0.118E+02 0.729E+01 0.462E+01   -.111E+02 -.660E+01 -.403E+01   -.834E+00 -.764E+00 -.695E+00
   0.999E+01 0.168E+01 0.239E+01   -.931E+01 -.100E+01 -.180E+01   -.774E+00 -.696E+00 -.768E+00
   0.123E+02 0.694E+01 0.701E+01   -.116E+02 -.629E+01 -.636E+01   -.887E+00 -.739E+00 -.735E+00
   0.112E+02 0.910E+01 0.284E+01   -.105E+02 -.856E+01 -.228E+01   -.821E+00 -.602E+00 -.686E+00
   -.191E+02 -.137E+02 -.185E+02   0.212E+02 0.137E+02 0.180E+02   -.206E+01 -.870E-01 0.421E+00
   -.171E+02 -.181E+02 -.213E+02   0.192E+02 0.185E+02 0.207E+02   -.208E+01 -.323E+00 0.558E+00
   -.224E+02 -.119E+02 -.118E+02   0.246E+02 0.120E+02 0.113E+02   -.210E+01 -.124E+00 0.548E+00
   -.190E+02 -.597E+01 -.228E+02   0.212E+02 0.603E+01 0.222E+02   -.218E+01 -.105E+00 0.533E+00
   -.189E+02 -.109E+02 -.183E+02   0.210E+02 0.111E+02 0.177E+02   -.206E+01 -.230E+00 0.634E+00
   -.186E+02 -.141E+02 -.176E+02   0.208E+02 0.143E+02 0.171E+02   -.214E+01 -.288E+00 0.506E+00
   -.176E+02 -.123E+02 -.160E+02   0.198E+02 0.126E+02 0.154E+02   -.213E+01 -.314E+00 0.587E+00
   -.179E+02 -.105E+02 -.184E+02   0.201E+02 0.107E+02 0.178E+02   -.212E+01 -.258E+00 0.554E+00
   0.263E+02 0.109E+02 0.189E+02   -.289E+02 -.111E+02 -.184E+02   0.251E+01 0.252E+00 -.533E+00
   0.207E+02 0.122E+02 0.189E+02   -.227E+02 -.124E+02 -.181E+02   0.200E+01 0.238E+00 -.753E+00
   0.191E+02 0.143E+02 0.186E+02   -.212E+02 -.144E+02 -.180E+02   0.207E+01 0.166E+00 -.565E+00
   0.194E+02 0.125E+02 0.183E+02   -.214E+02 -.127E+02 -.178E+02   0.201E+01 0.266E+00 -.483E+00
   -.414E+00 0.848E+01 0.193E+02   -.194E+01 -.928E+01 -.184E+02   0.242E+01 0.833E+00 -.877E+00
   0.185E+02 0.116E+02 0.173E+02   -.206E+02 -.119E+02 -.167E+02   0.204E+01 0.308E+00 -.533E+00
   0.188E+02 0.115E+02 0.187E+02   -.209E+02 -.117E+02 -.180E+02   0.206E+01 0.220E+00 -.640E+00
   0.184E+02 0.116E+02 0.175E+02   -.206E+02 -.117E+02 -.168E+02   0.211E+01 0.232E+00 -.617E+00
   -.735E+01 0.518E+01 -.219E+02   0.972E+01 -.532E+01 0.197E+02   -.240E+01 0.147E+00 0.228E+01
   0.534E+01 0.503E+01 -.384E+02   -.266E+01 -.524E+01 0.361E+02   -.283E+01 0.192E+00 0.245E+01
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   -.761E+02 -.523E+02 0.740E+02   0.898E+02 0.587E+02 -.873E+02   -.110E+02 -.515E+01 0.108E+02
   -.749E+02 -.465E+02 0.743E+02   0.888E+02 0.530E+02 -.879E+02   -.113E+02 -.526E+01 0.110E+02
   -.733E+02 -.445E+02 0.733E+02   0.873E+02 0.510E+02 -.866E+02   -.113E+02 -.524E+01 0.109E+02
   -.733E+02 -.486E+02 0.764E+02   0.872E+02 0.553E+02 -.898E+02   -.112E+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 -.102E+02
   0.735E+02 0.513E+02 -.722E+02   -.874E+02 -.579E+02 0.857E+02   0.113E+02 0.536E+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 0.521E+01 -.110E+02
   0.743E+02 0.475E+02 -.756E+02   -.882E+02 -.541E+02 0.891E+02   0.112E+02 0.532E+01 -.110E+02
   -.280E+02 -.225E+02 -.115E+02   0.278E+02 0.219E+02 0.108E+02   0.314E+00 0.645E+00 0.690E+00
 -----------------------------------------------------------------------------------------------
   0.441E+00 -.158E+01 0.278E+01   -.355E-13 -.469E-12 0.565E-12   -.517E+00 0.128E+01 -.252E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59787      2.65542      4.96921         0.006241      0.005667     -0.012802
      1.61408     -1.00636     11.87252        -0.001178      0.003267      0.011388
      1.80964     10.15966      4.97185         0.016428     -0.002404     -0.008638
     -0.17896      6.50736     11.86857        -0.001569      0.004421      0.006043
     10.93019      2.64476      4.97968         0.002728      0.000607     -0.002145
      8.94840     -1.00406     11.85527         0.011861      0.003456      0.001274
      9.13351     10.14786      4.98688        -0.005776      0.007490     -0.002695
      7.14075      6.51389     11.84245         0.011411      0.005242      0.009065
     -0.06185      1.22939      1.89160         0.008012     -0.018483      0.001683
     -2.03888     -2.43988      8.79187        -0.008269     -0.007672     -0.001002
     -1.87429      8.72787      1.89150        -0.001753      0.000224      0.002474
     -3.84931      5.09179      8.78348        -0.002883     -0.005113      0.004675
      7.26058      1.22237      1.91179        -0.005351     -0.013204      0.000185
      5.29168     -2.42097      8.77997         0.009101     -0.019143      0.008545
      5.46704      8.74001      1.89713        -0.005049      0.002111      0.005005
      3.46924      5.08479      8.78455        -0.005090     -0.002077      0.001845
      1.86454     -5.25132     12.33766         0.064048     -0.006862      0.106692
      2.03418      5.94559      5.46953         0.073250      0.008291      0.094424
      0.05554      2.29489     12.33845         0.064521      0.027668      0.105789
     11.19371     -1.59476      5.45831         0.026066     -0.016070      0.074798
      9.17687     -5.23537     12.33574         0.088967      0.005200      0.125332
      9.36196      5.93500      5.46086         0.074283      0.005679      0.097291
      7.38125      2.28281     12.34228         0.118056      0.059320      0.124630
     -0.29920      5.45005      1.42000        -0.071797     -0.010783     -0.097768
     -2.27978      1.81236      8.29635        -0.082019      0.009950     -0.108812
     -2.11730     12.96158      1.40487        -0.003930      0.072321     -0.074431
     -4.09255      9.29675      8.30134        -0.073050     -0.014326     -0.091614
      7.02029      5.44486      1.42647        -0.080885     -0.010437     -0.089580
      5.03903      1.78535      8.30513        -0.051422      0.041832     -0.154239
      5.22829     12.96347      1.41714        -0.076952     -0.031671     -0.062551
      3.23117      9.33187      8.28695        -0.073873     -0.016328     -0.110299
      3.82991      5.40579      1.16527        -0.006732     -0.040749     -0.010840
      1.83696      1.75920      8.06695        -0.041369      0.043769     -0.040981
      2.02633     12.90918      1.17648        -0.008900     -0.006182     -0.024183
      0.03029      9.29052      8.02885        -0.019735     -0.047791     -0.012627
     11.15641      5.39157      1.17455        -0.001050     -0.036280      0.000852
      9.18523      1.74497      8.06168         0.014462     -0.038209     -0.027861
      9.34917     12.91583      1.16329         0.012632     -0.012068     -0.006593
      7.36573      9.24858      8.06384         0.002292     -0.038624     -0.030690
     -0.27556     -1.52135      5.71638        -0.052143      0.063377     -0.016437
     -2.27879     -5.16743     12.56386         0.027084      0.021054      0.032247
     -2.09708      5.98397      5.70730         0.000677      0.024009      0.011562
     -4.07442      2.34040     12.58291         0.017729      0.064989      0.014489
      7.11147     -1.53871      5.71606         0.102986      0.036982     -0.017667
      5.05103     -5.18506     12.59001        -0.013548      0.027454      0.037790
      5.22679      5.98775      5.71447         0.008753      0.036224      0.004667
      3.24871      2.34331     12.58317        -0.019504      0.064993      0.043511
      3.77657      2.43338      1.04491        -0.062382      0.001985      0.045292
      1.75198     -1.21628      8.02818        -0.189970     -0.008360      0.103337
      1.97512      9.93012      1.07500        -0.049385      0.047276      0.026238
     -0.02111      6.30228      7.95619        -0.062077      0.027115      0.029858
     11.10424      2.40641      1.07826        -0.057375      0.016165      0.048775
      9.17271     -1.23792      7.96903        -0.011517      0.031902     -0.005960
      9.30021      9.92951      1.07451        -0.067363      0.045826      0.066004
      7.31517      6.27022      7.95619        -0.043828      0.035081      0.024120
     -0.23060      1.45990      5.80779         0.024000     -0.020783     -0.043113
     -2.22284     -2.18722     12.67671         0.060073     -0.040682     -0.027584
     -2.06145      8.96405      5.79540         0.038492     -0.042527     -0.026958
     -4.02616      5.31750     12.68462         0.017769     -0.014255      0.021099
      7.08937      1.44678      5.81679         0.069753     -0.014117     -0.033580
      5.10079     -2.20121     12.69089         0.048318     -0.058852      0.004271
      5.29008      8.97320      5.80489         0.069473     -0.013903     -0.059742
      3.29635      5.32801     12.67412         0.040650     -0.023564      0.005691
      3.62448     -0.17962      2.70028         0.013942      0.020673     -0.193168
      1.63222     -3.84997      9.62967         0.123922      0.047310     -0.074628
      1.83174      7.32070      2.74316         0.165020      0.094269     -0.111666
     -0.15325      3.69480      9.62227         0.126174      0.104395     -0.080063
     10.95751     -0.20405      2.74369         0.135515      0.067238     -0.087507
      8.97573     -3.85179      9.62355         0.186572      0.102872     -0.115205
      9.15642      7.31662      2.74287         0.151501      0.089939     -0.093796
      7.17321      3.65817      9.62495         0.189198      0.102881     -0.107323
     -0.09214      4.06853      4.13953        -0.160965     -0.094312      0.092738
     -2.07618      0.42443     11.01149        -0.170028     -0.089155      0.106940
     -1.92551     11.55273      4.11754        -0.254587     -0.096602     -0.026178
     -3.87983      7.92822     11.01745        -0.157429     -0.097377      0.109646
      7.22436      4.06209      4.14685        -0.153619     -0.092230      0.097536
      5.24836      0.41150     11.02491        -0.205076     -0.115419      0.159929
      5.48933     11.57454      4.12533        -0.084230     -0.066723      0.057355
      3.44519      7.93789     11.00622        -0.179151     -0.104974      0.121673
     -1.79470     -1.97852      5.84345         0.005723      0.002552     -0.012318
     -3.80207     -5.61844     12.70510        -0.060549      0.012660     -0.032911
     -3.62288      5.53966      5.84264        -0.039743      0.008660     -0.021169
     -5.60048      1.89754     12.72062        -0.064517     -0.009452     -0.029654
      5.61174     -2.05389      5.87489        -0.157504      0.022973     -0.007651
      3.52865     -5.64121     12.72756        -0.029134      0.010644     -0.029260
      3.69951      5.54884      5.85558        -0.045766      0.004897     -0.019772
      1.72233      1.90022     12.71871        -0.025519     -0.001863     -0.031325
      5.35705      5.84691      1.03393         0.045274     -0.003300      0.021085
      3.37065      2.17217      7.93054         0.047309     -0.030328      0.034997
      3.55534     13.34474      1.04624         0.037604     -0.003607      0.017900
      1.56255      9.71533      7.89519         0.047495      0.001959      0.024985
     12.68243      5.83762      1.04001         0.037260     -0.005795      0.017890
     10.70452      2.20889      7.91209         0.038230     -0.005717      0.026680
     10.87240     13.36556      1.01781         0.008554     -0.016802      0.016011
      8.89136      9.69206      7.92807         0.036633     -0.003974      0.022789
      3.90126      1.37442      2.26288         0.002819     -0.026694      0.034285
      1.82717     -2.25897      9.26737         0.004087     -0.018194     -0.014492
      2.09812      8.88510      2.31232        -0.021952     -0.065990      0.029675
      0.09598      5.26739      9.20538        -0.014326     -0.056406      0.019290
     11.22283      1.36346      2.31911        -0.015802     -0.043617      0.011727
      9.27946     -2.29017      9.20195        -0.029364     -0.077318      0.037389
      9.41692      8.88306      2.31244        -0.014907     -0.061374      0.015548
      7.44318      5.22037      9.18909        -0.027091     -0.072133      0.028130
     -0.34701      2.50101      4.56618         0.023050      0.061170     -0.014697
     -2.34433     -1.14015     11.44087         0.020667      0.064129     -0.027599
     -2.22533      9.99546      4.54831         0.032676      0.068052     -0.009226
     -4.16023      6.36849     11.45396         0.018589      0.066694     -0.038169
      6.96662      2.49591      4.58043         0.018547      0.055360     -0.015974
      4.97601     -1.15189     11.45678         0.025834      0.094714     -0.051171
      5.19403     10.01615      4.56168         0.007817      0.032359     -0.003340
      3.17950      6.37019     11.43160         0.023204      0.073011     -0.036035
      5.03928      2.35735      0.09244         0.030701     -0.010821     -0.049285
      3.05409     -1.31966      7.12766         0.127627     -0.011863     -0.096288
      3.23444      9.85867      0.11183         0.028761     -0.025577     -0.055252
      1.24003      6.21665      6.99659         0.029487     -0.012185     -0.044399
     12.36188      2.31985      0.11369         0.027316     -0.011239     -0.061306
     10.42334     -1.32873      6.99784         0.016434     -0.010387     -0.023421
     10.55972      9.84364      0.11374         0.030432     -0.035243     -0.071337
      8.57032      6.19899      6.98881         0.020278     -0.020677     -0.039913
     -1.49170      1.54501      6.76668        -0.012568      0.013217      0.042323
     -3.47620     -2.11073     13.64726        -0.030522      0.018150      0.045311
     -3.31167      9.03035      6.76914        -0.017795      0.017969      0.040893
     -5.28749      5.38005     13.64338        -0.020080     -0.005502      0.012987
      5.82602      1.51811      6.77419        -0.037260      0.005359      0.068924
      3.84715     -2.12356     13.65953        -0.016747      0.020269      0.031113
      4.02475      9.06722      6.75790        -0.039866      0.017680      0.064208
      2.03642      5.41282     13.63509        -0.011975      0.011556      0.021952
      4.85720     -1.07438      2.12102        -0.029046      0.017177      0.046078
      2.87506     -4.67242      8.96383        -0.047343      0.033618      0.025432
      3.05756      6.45048      2.11345        -0.059864      0.024686      0.033544
      1.08285      2.84487      8.98487        -0.029276     -0.000950      0.021061
     12.18225     -1.07462      2.11371        -0.049694      0.018340      0.028750
     10.19503     -4.74364      9.01256        -0.070350      0.028765      0.043095
     10.38265      6.44274      2.11708        -0.052589      0.019577      0.027749
      8.40325      2.78037      9.01267        -0.071058      0.023345      0.040476
     -1.32466      4.93294      4.76461         0.058004     -0.022179     -0.033673
     -3.30621      1.29219     11.63554         0.059814     -0.031154     -0.037499
     -3.09607     12.46971      4.77672         0.090492     -0.022365     -0.017217
     -5.10218      8.82104     11.62290         0.048401     -0.014368     -0.032272
      5.99548      4.93375      4.77089         0.052216     -0.020765     -0.027579
      4.02356      1.29298     11.64155         0.084269     -0.044267     -0.058172
      4.30039     12.48745      4.75214        -0.000651     -0.002008     -0.002808
      2.22330      8.80902     11.64076         0.069054     -0.026972     -0.044254
      3.69108     -0.16110      4.30143         0.012258     -0.119604      0.147284
      1.74144     -3.92477     11.22135        -0.044264     -0.014885     -0.009614
      1.92123      7.27358      4.34110        -0.053040     -0.027377      0.007074
     -0.06354      3.63175     11.21986        -0.041294     -0.035722     -0.003119
     11.04712     -0.25976      4.34143        -0.037935     -0.015158      0.001718
      9.04402     -3.89739     11.22268        -0.062534     -0.029573      0.001161
      9.24577      7.26959      4.34094        -0.051599     -0.030027      0.001824
      7.25323      3.61704     11.22332        -0.066197     -0.052700     -0.001367
     -0.17660      4.11661      2.54094         0.051466      0.034289     -0.001905
     -2.15980      0.47624      9.41381         0.062154      0.023587      0.001489
     -2.02657     11.62395      2.52331         0.045034     -0.018946      0.057904
     -3.95939      7.96217      9.41867         0.047057      0.033471     -0.009147
      7.13300      4.11025      2.54839         0.052962      0.031669     -0.001977
      5.16731      0.45405      9.42655         0.057196      0.019474     -0.007201
      5.38849     11.62295      2.52760         0.036033      0.024033     -0.006537
      3.35190      7.99720      9.40893         0.054165      0.034064     -0.003127
      3.66926      3.89698      1.74600         0.010705      0.010502     -0.005648
      1.63431      0.26777      8.68527         0.043529     -0.041530     -0.022094
      1.86307     11.40167      1.76207         0.008316     -0.018619     -0.001132
     -0.13926      7.78425      8.62043         0.012622      0.007631     -0.006710
     11.00112      3.88172      1.75816         0.009556      0.003966     -0.009301
      9.06684      0.23484      8.65278        -0.000841     -0.005928      0.004914
      9.19855     11.40682      1.74921         0.013253     -0.024183     -0.013505
      7.20847      7.73922      8.64806         0.006650     -0.007499     -0.005827
     -0.12217     -0.01442      5.12741        -0.000654     -0.009486      0.018105
     -2.12464     -3.65646     11.98156        -0.012766      0.013154      0.002315
     -1.93784      7.49034      5.11757        -0.006947      0.010685      0.004745
     -3.90948      3.84782     11.99593        -0.008500     -0.022499     -0.003021
      7.20303     -0.02443      5.13060        -0.022534     -0.011476      0.013079
      5.20202     -3.67472     12.00734        -0.007031      0.016406     -0.003563
      5.38769      7.49580      5.12845        -0.013383     -0.001623      0.010438
      3.40385      3.85202     11.99680        -0.003456     -0.013136     -0.005832
      1.31241      4.53887      4.73206         0.016025      0.020614     -0.020958
     -0.67000      0.88922     11.60387         0.016498      0.013273     -0.034503
     -0.48619     11.95592      4.68249         0.094871      0.109978      0.047028
     -2.46899      8.37735     11.61254         0.016224      0.023772     -0.031668
      8.63468      4.52894      4.72808         0.010363      0.018234     -0.027379
      6.65894      0.87228     11.61163        -0.001625      0.003275     -0.050641
      6.90486     12.01884      4.71397         0.009092      0.019859     -0.017376
      4.85648      8.39589     11.59290         0.009918      0.022206     -0.037052
      2.22011     -0.66430      2.12157         0.010929     -0.016714      0.038317
      0.23354     -4.33529      9.03688         0.001576     -0.003879      0.025212
      0.42169      6.85672      2.15821        -0.014645     -0.018004      0.029540
     -1.55717      3.21970      9.03225        -0.002105     -0.018541      0.029127
      9.54732     -0.66394      2.15525        -0.004805     -0.007860      0.027260
      7.56563     -4.29816      9.02162        -0.019403     -0.020755      0.030739
      7.74571      6.85130      2.16096        -0.008370     -0.018754      0.026103
      5.76624      3.19425      9.03359        -0.030731     -0.038967      0.031939
      1.16683      1.76422      6.58189         0.009559      0.008099      0.031466
     -0.82057     -1.87845     13.44244        -0.014634      0.019479      0.004750
     -0.66120      9.30352      6.55168        -0.003705      0.024666      0.009942
     -2.62797      5.63146     13.45589        -0.005086      0.012004      0.004219
      8.48763      1.75470      6.58901        -0.018479      0.011125      0.006534
      6.50438     -1.89261     13.45349        -0.020478      0.022126     -0.005758
      6.68527      9.27174      6.58428        -0.015066      0.012305      0.021122
      4.69335      5.63743     13.44460        -0.018183      0.010297     -0.002932
      2.37480      2.12441      0.28320         0.005984     -0.004246     -0.020278
      0.38901     -1.53141      7.20288         0.067526     -0.013834      0.001669
      0.57704      9.61974      0.30445         0.009833     -0.024761     -0.010200
     -1.41530      5.97162      7.18626         0.018649     -0.011475     -0.008013
      9.70402      2.09803      0.31074         0.013422     -0.010644     -0.019014
      7.78084     -1.53763      7.19598        -0.017112     -0.020301     -0.004198
      7.89987      9.62497      0.30485         0.018282     -0.025295     -0.026449
      5.91279      5.96397      7.19193         0.008539     -0.019283     -0.004402
      3.85239     -1.57985      5.47807         0.056203      0.048377     -0.014245
 -----------------------------------------------------------------------------------
    total drift:                               -0.025859     -0.097650     -0.086748


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.01347351 eV

  energy  without entropy=    -2094.98059892  energy(sigma->0) =    -2094.99703622



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


    POTLOK:  cpu time      2.9323: real time      2.9450


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


 writing wavefunctions
     LOOP+:  cpu time   7030.4664: real time   7086.0683
    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   0.031   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   5.210
   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   3.695   0.000   5.252
   93        1.557   3.695   0.000   5.252
   94        1.557   3.696   0.000   5.253
   95        1.557   3.696   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   3.728   0.000   5.284
  109        1.557   3.728   0.000   5.286
  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   3.646   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   5.257
  122        1.558   3.701   0.000   5.259
  123        1.558   3.702   0.000   5.260
  124        1.558   3.700   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   3.700   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   3.747   0.000   5.303
  139        1.556   3.745   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        1.560   3.681   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   5.240
  154        1.560   3.683   0.000   5.243
  155        1.561   3.681   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   5.284
  176        1.561   3.687   0.000   5.248
  177        1.561   3.687   0.000   5.248
  178        1.566   3.631   0.000   5.197
  179        1.561   3.687   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   5.291
  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   3.733   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        1.560   3.732   0.000   5.292
  208        0.443   0.676   5.753   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  -0.001
    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   0.000
   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        0.001   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  -0.005
   81        0.000   0.004   0.000   0.004
   82        0.000   0.004   0.000   0.004
   83       -0.000  -0.004   0.000  -0.004
   84        0.009   0.101   0.000   0.110
   85        0.000   0.004   0.000   0.004
   86        0.000   0.004   0.000   0.004
   87       -0.000  -0.004   0.000  -0.004
   88        0.000   0.004   0.000   0.004
   89       -0.000  -0.005   0.000  -0.005
   90       -0.000  -0.003   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  -0.004   0.000  -0.004
   95        0.000   0.004   0.000   0.004
   96        0.000   0.001   0.000   0.001
   97        0.000   0.004   0.000   0.004
   98        0.000   0.002   0.000   0.002
   99       -0.000  -0.002   0.000  -0.002
  100       -0.000  -0.001   0.000  -0.001
  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  -0.001   0.000  -0.001
  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  -0.007   0.000  -0.008
  115        0.000   0.008   0.000   0.008
  116        0.000   0.008   0.000   0.008
  117       -0.000  -0.004   0.000  -0.005
  118       -0.000  -0.009   0.000  -0.010
  119        0.000   0.008   0.000   0.008
  120       -0.000  -0.006   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  -0.003   0.000  -0.003
  124       -0.000  -0.005   0.000  -0.006
  125        0.000   0.007   0.000   0.007
  126        0.000   0.008   0.000   0.009
  127       -0.000  -0.007   0.000  -0.007
  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  -0.003
  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  -0.007
  139        0.000   0.003   0.000   0.003
  140        0.000   0.003   0.000   0.003
  141       -0.000  -0.004   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   0.109   0.000   0.117
  145        0.000   0.019   0.000   0.019
  146        0.000   0.020   0.000   0.021
  147       -0.000  -0.019   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   0.020   0.000   0.020
  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   0.019   0.000   0.020
  156        0.000   0.020   0.000   0.020
  157       -0.001  -0.028   0.000  -0.029
  158       -0.000  -0.013   0.000  -0.013
  159        0.000   0.022   0.000   0.022
  160        0.000   0.001   0.000   0.001
  161        0.000  -0.003   0.000  -0.003
  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  -0.002
  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   0.021   0.000   0.022
  177       -0.000  -0.022   0.000  -0.022
  178        0.009   0.087   0.000   0.096
  179        0.000   0.020   0.000   0.021
  180        0.000   0.021   0.000   0.022
  181       -0.001  -0.029   0.000  -0.030
  182       -0.000  -0.014   0.000  -0.014
  183        0.001   0.024   0.000   0.024
  184        0.000  -0.001   0.000  -0.001
  185        0.000   0.019   0.000   0.020
  186        0.000   0.022   0.000   0.022
  187       -0.000  -0.020   0.000  -0.020
  188       -0.000  -0.020   0.000  -0.020
  189        0.001   0.023   0.000   0.024
  190        0.000   0.021   0.000   0.021
  191       -0.000  -0.022   0.000  -0.022
  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  -0.003   0.000  -0.003
  207        0.000   0.002   0.000   0.002
  208        0.009   0.068   4.190   4.267
--------------------------------------------------
tot          0.056   0.571   4.190   4.816


 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):     7064.830
                            User time (sec):     6697.757
                          System time (sec):      367.073
                         Elapsed time (sec):     7134.215
  
                   Maximum memory used (kb):     1771972.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     13745257
                          Major page faults:          157
                 Voluntary context switches:        93937
