 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.07  12:41:38
 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 = 4
   MAGMOM = 207*0 4
   NELECT = 1126
   LWAVE = .TRUE
   LCHARG = .True
   ISTART = 1
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4

 POTCAR:    PAW_PBE K_pv 17Jan2003                
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     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 =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  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 =    1126.0000    total number of electrons
   NUPDOWN=       4.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.33E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

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

 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 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          205
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



 old parameters found on file WAVECAR:
  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


 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      8.3222: real time     16.7773
 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

 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)


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


 initial charge from wavefunction
 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      0.0140: real time      0.0141


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




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


    POTLOK:  cpu time      0.2407: real time      0.2419
    SETDIJ:  cpu time      2.6996: real time      2.7098
    TRIAL :  cpu time     95.7266: real time     96.2094
    CORREC:  cpu time     86.6607: real time     87.1171
    CHARGE:  cpu time      0.2582: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    185.6037: real time    186.5577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2092478E+04  (-0.5439711E-06)
 number of electron    1125.9999973 magnetization       3.9999988
 augmentation part      142.3190436 magnetization       2.8277881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27157.16049048
  -exchange      EXHF   =      4808.58108550
  -V(xc)+E(xc)   XCENC  =      1971.19312952
  PAW double counting   =    319198.25195034  -318321.55957604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10795.31242925
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2092.47778472 eV

  energy without entropy =    -2092.47778472  energy(sigma->0) =    -2092.47778472
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      1.8584: real time      1.9358
    SETDIJ:  cpu time      2.7061: real time      2.7162
    TRIAL :  cpu time     85.6767: real time     86.1264
    CORREC:  cpu time     86.6328: real time     87.0676
    EDDIAG:  cpu time     83.2703: real time     83.6819
    CHARGE:  cpu time      0.2954: real time      0.2965
    --------------------------------------------
      LOOP:  cpu time    260.4527: real time    261.8401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5436368E-06  (-0.6901872E-06)
 number of electron    1125.9999973 magnetization       3.9999988
 augmentation part      142.3190453 magnetization       2.8277855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27157.16153625
  -exchange      EXHF   =      4808.58114433
  -V(xc)+E(xc)   XCENC  =      1971.19315118
  PAW double counting   =    319200.75621518  -318324.06428105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10795.31100060
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2092.47778527 eV

  energy without entropy =    -2092.47778527  energy(sigma->0) =    -2092.47778527
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9591


 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  -4.9072       2  -5.3263       3  -4.6320       4  -5.4261       5  -5.4338
       6  -5.4880       7  -5.2640       8  -5.4742       9  -5.3087      10  -5.2998
      11  -5.3052      12  -5.4667      13  -5.2887      14  -4.6795      15  -5.4524
      16  -5.4418      17 -70.8672      18 -70.9625      19 -71.0151      20 -70.7794
      21 -71.0600      22 -71.0378      23 -71.0061      24 -71.0544      25 -70.9427
      26 -70.5347      27 -70.8714      28 -71.0457      29 -70.6878      30 -70.9202
      31 -70.9003      32 -82.2405      33 -81.8656      34 -81.8924      35 -81.9842
      36 -82.3335      37 -82.1560      38 -82.1678      39 -82.2337      40 -81.6477
      41 -82.2387      42 -82.2051      43 -82.2289      44 -80.9786      45 -82.2746
      46 -82.2456      47 -82.2708      48 -81.9415      49 -80.9797      50 -82.1065
      51 -82.2050      52 -82.3063      53 -81.9361      54 -82.2373      55 -82.2842
      56 -81.9477      57 -82.2885      58 -81.8931      59 -82.1271      60 -81.8340
      61 -82.2478      62 -82.1662      63 -82.2756      64 -80.6352      65 -81.5576
      66 -81.8574      67 -81.8700      68 -81.8383      69 -81.8547      70 -81.9574
      71 -81.8876      72 -81.8488      73 -81.8891      74 -80.6178      75 -81.8889
      76 -81.8542      77 -81.7907      78 -81.6117      79 -81.9481      80 -63.2941
      81 -63.7026      82 -63.6868      83 -63.6766      84 -61.3450      85 -63.6713
      86 -63.6380      87 -63.6930      88 -63.7075      89 -63.2910      90 -63.4659
      91 -63.3591      92 -63.7486      93 -63.6276      94 -63.4840      95 -63.6214
      96 -63.8398      97 -63.8425      98 -64.3791      99 -64.4888     100 -64.5105
     101 -64.3799     102 -64.5096     103 -64.5436     104 -64.3427     105 -64.5195
     106 -63.8399     107 -64.4735     108 -64.2660     109 -64.4195     110 -64.3517
     111 -64.5607     112 -63.4323     113 -61.3059     114 -63.5373     115 -63.5437
     116 -63.6582     117 -63.3734     118 -63.5674     119 -63.6343     120 -63.4116
     121 -63.6478     122 -63.3641     123 -63.3723     124 -63.0936     125 -63.6092
     126 -63.4517     127 -63.5933     128 -63.6556     129 -64.0681     130 -64.3932
     131 -64.2350     132 -64.3193     133 -64.3715     134 -64.4648     135 -64.3567
     136 -64.3728     137 -64.3939     138 -63.5662     139 -64.3945     140 -64.3648
     141 -64.3540     142 -63.7299     143 -64.4278     144 -61.0447     145 -63.1661
     146 -63.2806     147 -63.3730     148 -63.2409     149 -63.3776     150 -63.3944
     151 -63.3747     152 -63.3641     153 -63.3032     154 -62.6455     155 -63.3370
     156 -63.3543     157 -63.0611     158 -63.2089     159 -63.3592     160 -64.2838
     161 -63.7459     162 -64.0635     163 -64.2653     164 -64.4736     165 -64.2446
     166 -64.3199     167 -64.4280     168 -63.9136     169 -64.4107     170 -64.2340
     171 -64.3539     172 -63.6634     173 -64.3880     174 -64.3751     175 -64.4299
     176 -63.2775     177 -63.3409     178 -61.0212     179 -63.3228     180 -63.3594
     181 -63.3245     182 -63.1469     183 -63.4143     184 -62.6101     185 -63.1272
     186 -63.3456     187 -63.3347     188 -63.2682     189 -63.2312     190 -63.4117
     191 -63.2617     192 -64.0682     193 -64.5023     194 -64.0585     195 -64.2865
     196 -64.2704     197 -64.5253     198 -64.4378     199 -64.4798     200 -64.3480
     201 -63.7219     202 -64.3956     203 -64.4367     204 -64.5198     205 -63.8237
     206 -64.4956     207 -64.4965     208 -34.6552



 E-fermi :   4.3088     XC(G=0):  -6.3648     alpha+bet : -9.1601

 Fermi energy:         2.1823572380

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.9320      1.00000
      2     -23.8567      1.00000
      3     -23.8407      1.00000
      4     -23.7903      1.00000
      5     -23.7132      1.00000
      6     -23.6770      1.00000
      7     -23.5466      1.00000
      8     -23.5246      1.00000
      9     -23.4404      1.00000
     10     -23.4358      1.00000
     11     -23.3986      1.00000
     12     -23.3781      1.00000
     13     -23.3432      1.00000
     14     -23.3299      1.00000
     15     -23.2682      1.00000
     16     -23.2172      1.00000
     17     -23.1933      1.00000
     18     -23.1518      1.00000
     19     -23.1283      1.00000
     20     -23.0976      1.00000
     21     -23.0972      1.00000
     22     -23.0245      1.00000
     23     -22.9995      1.00000
     24     -22.9580      1.00000
     25     -22.8820      1.00000
     26     -22.8091      1.00000
     27     -22.7614      1.00000
     28     -22.7330      1.00000
     29     -22.7288      1.00000
     30     -22.6720      1.00000
     31     -22.6489      1.00000
     32     -22.5866      1.00000
     33     -22.5218      1.00000
     34     -22.4903      1.00000
     35     -22.4798      1.00000
     36     -22.4791      1.00000
     37     -22.4023      1.00000
     38     -22.3730      1.00000
     39     -22.3388      1.00000
     40     -22.2712      1.00000
     41     -22.2478      1.00000
     42     -22.1510      1.00000
     43     -22.1358      1.00000
     44     -22.0766      1.00000
     45     -22.0544      1.00000
     46     -22.0374      1.00000
     47     -22.0340      1.00000
     48     -22.0313      1.00000
     49     -22.0266      1.00000
     50     -22.0217      1.00000
     51     -22.0003      1.00000
     52     -21.9869      1.00000
     53     -21.9847      1.00000
     54     -21.9525      1.00000
     55     -21.8948      1.00000
     56     -21.8766      1.00000
     57     -21.8584      1.00000
     58     -21.8384      1.00000
     59     -21.8116      1.00000
     60     -21.6988      1.00000
     61     -21.6794      1.00000
     62     -21.6757      1.00000
     63     -21.6645      1.00000
     64     -21.6383      1.00000
     65     -21.6295      1.00000
     66     -21.5808      1.00000
     67     -21.5644      1.00000
     68     -21.5536      1.00000
     69     -21.5352      1.00000
     70     -21.5304      1.00000
     71     -21.5210      1.00000
     72     -21.4967      1.00000
     73     -21.4830      1.00000
     74     -21.4780      1.00000
     75     -21.4667      1.00000
     76     -21.4111      1.00000
     77     -21.3864      1.00000
     78     -21.3614      1.00000
     79     -21.3521      1.00000
     80     -21.3367      1.00000
     81     -21.3226      1.00000
     82     -21.2906      1.00000
     83     -21.2692      1.00000
     84     -21.2513      1.00000
     85     -21.2393      1.00000
     86     -21.2236      1.00000
     87     -21.2171      1.00000
     88     -21.1990      1.00000
     89     -21.1950      1.00000
     90     -21.1790      1.00000
     91     -21.1633      1.00000
     92     -21.1536      1.00000
     93     -21.1465      1.00000
     94     -21.1252      1.00000
     95     -21.1124      1.00000
     96     -21.1003      1.00000
     97     -21.0969      1.00000
     98     -21.0909      1.00000
     99     -21.0863      1.00000
    100     -21.0728      1.00000
    101     -21.0614      1.00000
    102     -21.0387      1.00000
    103     -20.9995      1.00000
    104     -20.9803      1.00000
    105     -20.9767      1.00000
    106     -20.9687      1.00000
    107     -20.9392      1.00000
    108     -20.9223      1.00000
    109     -20.9072      1.00000
    110     -20.8967      1.00000
    111     -20.8842      1.00000
    112     -20.8623      1.00000
    113     -20.8301      1.00000
    114     -20.8005      1.00000
    115     -20.7986      1.00000
    116     -20.7603      1.00000
    117     -20.7463      1.00000
    118     -20.7370      1.00000
    119     -20.7077      1.00000
    120     -20.6402      1.00000
    121     -20.6366      1.00000
    122     -20.6355      1.00000
    123     -20.4900      1.00000
    124     -20.2924      1.00000
    125     -19.1297      1.00000
    126     -18.9737      1.00000
    127     -18.7590      1.00000
    128     -18.6523      1.00000
    129     -13.7657      1.00000
    130     -13.7546      1.00000
    131     -13.7462      1.00000
    132     -13.7387      1.00000
    133     -13.7316      1.00000
    134     -13.7245      1.00000
    135     -13.7212      1.00000
    136     -13.7196      1.00000
    137     -13.7087      1.00000
    138     -13.7069      1.00000
    139     -13.7053      1.00000
    140     -13.6954      1.00000
    141     -13.6920      1.00000
    142     -13.6847      1.00000
    143     -13.6784      1.00000
    144     -13.6769      1.00000
    145     -13.6700      1.00000
    146     -13.6562      1.00000
    147     -13.6413      1.00000
    148     -13.6364      1.00000
    149     -13.6346      1.00000
    150     -13.6118      1.00000
    151     -13.5862      1.00000
    152     -13.5859      1.00000
    153     -13.5788      1.00000
    154     -13.5708      1.00000
    155     -13.5663      1.00000
    156     -13.5630      1.00000
    157     -13.5570      1.00000
    158     -13.5491      1.00000
    159     -13.5398      1.00000
    160     -13.5376      1.00000
    161     -13.5325      1.00000
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    163     -13.5079      1.00000
    164     -13.5068      1.00000
    165     -13.5056      1.00000
    166     -13.4936      1.00000
    167     -13.4673      1.00000
    168     -13.1988      1.00000
    169     -13.1761      1.00000
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    171     -12.9739      1.00000
    172     -12.9301      1.00000
    173     -12.9232      1.00000
    174     -12.9149      1.00000
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    176     -12.8068      1.00000
    177     -11.6875      1.00000
    178     -11.5172      1.00000
    179     -11.4868      1.00000
    180     -11.3154      1.00000
    181     -11.1291      1.00000
    182     -10.9531      1.00000
    183     -10.9343      1.00000
    184     -10.9181      1.00000
    185     -10.8699      1.00000
    186     -10.7707      1.00000
    187     -10.7381      1.00000
    188     -10.7008      1.00000
    189     -10.6526      1.00000
    190     -10.6213      1.00000
    191     -10.6105      1.00000
    192     -10.3991      1.00000
    193     -10.3000      1.00000
    194     -10.1921      1.00000
    195     -10.1732      1.00000
    196     -10.1020      1.00000
    197     -10.0283      1.00000
    198      -9.9666      1.00000
    199      -9.9459      1.00000
    200      -9.8968      1.00000
    201      -9.8651      1.00000
    202      -9.8000      1.00000
    203      -9.6912      1.00000
    204      -9.6471      1.00000
    205      -9.3180      1.00000
    206      -9.1736      1.00000
    207      -9.0642      1.00000
    208      -9.0518      1.00000
    209      -9.0055      1.00000
    210      -8.9314      1.00000
    211      -8.9137      1.00000
    212      -8.8402      1.00000
    213      -8.8316      1.00000
    214      -8.7542      1.00000
    215      -8.7475      1.00000
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    217      -8.5519      1.00000
    218      -8.5149      1.00000
    219      -8.4475      1.00000
    220      -8.3931      1.00000
    221      -8.2643      1.00000
    222      -8.2322      1.00000
    223      -8.1787      1.00000
    224      -8.1460      1.00000
    225      -8.1272      1.00000
    226      -8.1062      1.00000
    227      -8.0955      1.00000
    228      -8.0675      1.00000
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    261      -6.9022      1.00000
    262      -6.8811      1.00000
    263      -6.8681      1.00000
    264      -6.8149      1.00000
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    266      -6.7721      1.00000
    267      -6.7471      1.00000
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    271      -6.6770      1.00000
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    767      12.2791      0.00000
    768      12.3045      0.00000
 Fermi energy:         4.3088419548

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.9320      1.00000
      2     -23.8567      1.00000
      3     -23.8407      1.00000
      4     -23.7903      1.00000
      5     -23.7130      1.00000
      6     -23.6770      1.00000
      7     -23.5462      1.00000
      8     -23.5245      1.00000
      9     -23.4404      1.00000
     10     -23.4358      1.00000
     11     -23.3984      1.00000
     12     -23.3775      1.00000
     13     -23.3430      1.00000
     14     -23.3297      1.00000
     15     -23.2679      1.00000
     16     -23.2172      1.00000
     17     -23.1933      1.00000
     18     -23.1516      1.00000
     19     -23.1273      1.00000
     20     -23.0976      1.00000
     21     -23.0971      1.00000
     22     -23.0239      1.00000
     23     -22.9993      1.00000
     24     -22.9575      1.00000
     25     -22.8810      1.00000
     26     -22.8068      1.00000
     27     -22.7613      1.00000
     28     -22.7310      1.00000
     29     -22.7268      1.00000
     30     -22.6717      1.00000
     31     -22.6487      1.00000
     32     -22.5866      1.00000
     33     -22.5218      1.00000
     34     -22.4897      1.00000
     35     -22.4798      1.00000
     36     -22.4789      1.00000
     37     -22.4021      1.00000
     38     -22.3727      1.00000
     39     -22.3384      1.00000
     40     -22.2687      1.00000
     41     -22.2471      1.00000
     42     -22.1478      1.00000
     43     -22.1324      1.00000
     44     -22.0766      1.00000
     45     -22.0544      1.00000
     46     -22.0371      1.00000
     47     -22.0339      1.00000
     48     -22.0288      1.00000
     49     -22.0261      1.00000
     50     -22.0213      1.00000
     51     -22.0003      1.00000
     52     -21.9869      1.00000
     53     -21.9847      1.00000
     54     -21.9524      1.00000
     55     -21.8947      1.00000
     56     -21.8764      1.00000
     57     -21.8580      1.00000
     58     -21.8382      1.00000
     59     -21.8114      1.00000
     60     -21.6986      1.00000
     61     -21.6791      1.00000
     62     -21.6747      1.00000
     63     -21.6644      1.00000
     64     -21.6376      1.00000
     65     -21.6291      1.00000
     66     -21.5805      1.00000
     67     -21.5640      1.00000
     68     -21.5534      1.00000
     69     -21.5350      1.00000
     70     -21.5301      1.00000
     71     -21.5203      1.00000
     72     -21.4958      1.00000
     73     -21.4826      1.00000
     74     -21.4767      1.00000
     75     -21.4660      1.00000
     76     -21.4110      1.00000
     77     -21.3859      1.00000
     78     -21.3611      1.00000
     79     -21.3510      1.00000
     80     -21.3364      1.00000
     81     -21.3223      1.00000
     82     -21.2903      1.00000
     83     -21.2691      1.00000
     84     -21.2513      1.00000
     85     -21.2392      1.00000
     86     -21.2236      1.00000
     87     -21.2170      1.00000
     88     -21.1989      1.00000
     89     -21.1949      1.00000
     90     -21.1789      1.00000
     91     -21.1633      1.00000
     92     -21.1536      1.00000
     93     -21.1464      1.00000
     94     -21.1252      1.00000
     95     -21.1124      1.00000
     96     -21.1000      1.00000
     97     -21.0966      1.00000
     98     -21.0905      1.00000
     99     -21.0861      1.00000
    100     -21.0724      1.00000
    101     -21.0614      1.00000
    102     -21.0387      1.00000
    103     -20.9991      1.00000
    104     -20.9802      1.00000
    105     -20.9766      1.00000
    106     -20.9681      1.00000
    107     -20.9387      1.00000
    108     -20.9223      1.00000
    109     -20.9071      1.00000
    110     -20.8964      1.00000
    111     -20.8841      1.00000
    112     -20.8621      1.00000
    113     -20.8300      1.00000
    114     -20.8005      1.00000
    115     -20.7984      1.00000
    116     -20.7603      1.00000
    117     -20.7463      1.00000
    118     -20.7370      1.00000
    119     -20.7074      1.00000
    120     -20.6401      1.00000
    121     -20.6365      1.00000
    122     -20.6354      1.00000
    123     -20.4861      1.00000
    124     -20.2880      1.00000
    125     -18.9936      1.00000
    126     -18.8307      1.00000
    127     -18.6101      1.00000
    128     -18.4975      1.00000
    129     -13.7657      1.00000
    130     -13.7546      1.00000
    131     -13.7462      1.00000
    132     -13.7387      1.00000
    133     -13.7316      1.00000
    134     -13.7245      1.00000
    135     -13.7212      1.00000
    136     -13.7196      1.00000
    137     -13.7087      1.00000
    138     -13.7069      1.00000
    139     -13.7053      1.00000
    140     -13.6954      1.00000
    141     -13.6920      1.00000
    142     -13.6847      1.00000
    143     -13.6784      1.00000
    144     -13.6769      1.00000
    145     -13.6700      1.00000
    146     -13.6562      1.00000
    147     -13.6413      1.00000
    148     -13.6364      1.00000
    149     -13.6346      1.00000
    150     -13.6118      1.00000
    151     -13.5862      1.00000
    152     -13.5859      1.00000
    153     -13.5788      1.00000
    154     -13.5708      1.00000
    155     -13.5663      1.00000
    156     -13.5630      1.00000
    157     -13.5570      1.00000
    158     -13.5491      1.00000
    159     -13.5398      1.00000
    160     -13.5376      1.00000
    161     -13.5325      1.00000
    162     -13.5225      1.00000
    163     -13.5079      1.00000
    164     -13.5068      1.00000
    165     -13.5056      1.00000
    166     -13.4936      1.00000
    167     -13.4673      1.00000
    168     -13.1984      1.00000
    169     -13.1758      1.00000
    170     -13.0807      1.00000
    171     -12.9739      1.00000
    172     -12.9301      1.00000
    173     -12.9231      1.00000
    174     -12.9149      1.00000
    175     -12.8808      1.00000
    176     -12.8069      1.00000
    177     -11.6873      1.00000
    178     -11.5166      1.00000
    179     -11.4863      1.00000
    180     -11.3145      1.00000
    181     -11.1290      1.00000
    182     -10.9529      1.00000
    183     -10.9341      1.00000
    184     -10.9173      1.00000
    185     -10.8698      1.00000
    186     -10.7702      1.00000
    187     -10.7377      1.00000
    188     -10.6995      1.00000
    189     -10.6508      1.00000
    190     -10.6196      1.00000
    191     -10.6086      1.00000
    192     -10.3962      1.00000
    193     -10.2999      1.00000
    194     -10.1919      1.00000
    195     -10.1724      1.00000
    196     -10.1018      1.00000
    197     -10.0231      1.00000
    198      -9.9661      1.00000
    199      -9.9450      1.00000
    200      -9.8925      1.00000
    201      -9.8646      1.00000
    202      -9.7930      1.00000
    203      -9.6899      1.00000
    204      -9.6398      1.00000
    205      -9.3169      1.00000
    206      -9.1731      1.00000
    207      -9.0641      1.00000
    208      -9.0515      1.00000
    209      -9.0050      1.00000
    210      -8.9313      1.00000
    211      -8.9130      1.00000
    212      -8.8382      1.00000
    213      -8.8283      1.00000
    214      -8.7508      1.00000
    215      -8.7469      1.00000
    216      -8.5754      1.00000
    217      -8.5481      1.00000
    218      -8.5084      1.00000
    219      -8.4460      1.00000
    220      -8.3883      1.00000
    221      -8.2622      1.00000
    222      -8.2317      1.00000
    223      -8.1786      1.00000
    224      -8.1434      1.00000
    225      -8.1260      1.00000
    226      -8.1056      1.00000
    227      -8.0953      1.00000
    228      -8.0672      1.00000
    229      -8.0320      1.00000
    230      -7.9953      1.00000
    231      -7.9873      1.00000
    232      -7.9664      1.00000
    233      -7.9422      1.00000
    234      -7.9272      1.00000
    235      -7.9140      1.00000
    236      -7.8901      1.00000
    237      -7.8456      1.00000
    238      -7.8202      1.00000
    239      -7.8004      1.00000
    240      -7.7594      1.00000
    241      -7.7265      1.00000
    242      -7.6941      1.00000
    243      -7.6681      1.00000
    244      -7.6380      1.00000
    245      -7.6312      1.00000
    246      -7.6036      1.00000
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    248      -7.5759      1.00000
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    250      -7.4823      1.00000
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    253      -7.2403      1.00000
    254      -7.2287      1.00000
    255      -7.1847      1.00000
    256      -7.0220      1.00000
    257      -6.9967      1.00000
    258      -6.9596      1.00000
    259      -6.9440      1.00000
    260      -6.9250      1.00000
    261      -6.9020      1.00000
    262      -6.8807      1.00000
    263      -6.8674      1.00000
    264      -6.8147      1.00000
    265      -6.7963      1.00000
    266      -6.7719      1.00000
    267      -6.7467      1.00000
    268      -6.7295      1.00000
    269      -6.7171      1.00000
    270      -6.6858      1.00000
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    275      -6.5750      1.00000
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    280      -6.4747      1.00000
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    301      -5.9875      1.00000
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    400      -4.0679      1.00000
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    404      -3.9951      1.00000
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    466      -3.2000      1.00000
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    468      -3.1749      1.00000
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    496      -2.8452      1.00000
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    521      -2.5122      1.00000
    522      -2.5003      1.00000
    523      -2.4938      1.00000
    524      -2.4778      1.00000
    525      -2.4550      1.00000
    526      -2.4411      1.00000
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    530      -2.3671      1.00000
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    532      -2.3091      1.00000
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    534      -2.2436      1.00000
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    538      -2.1486      1.00000
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    540      -2.1262      1.00000
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    542      -2.0878      1.00000
    543      -2.0765      1.00000
    544      -2.0630      1.00000
    545      -2.0307      1.00000
    546      -2.0243      1.00000
    547      -2.0166      1.00000
    548      -1.9939      1.00000
    549      -1.9472      1.00000
    550      -1.9347      1.00000
    551      -1.9243      1.00000
    552      -1.9091      1.00000
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    554      -1.2968      1.00000
    555      -1.1631      1.00000
    556      -1.0736      1.00000
    557      -1.0175      1.00000
    558      -0.6109      1.00000
    559      -0.4611      1.00000
    560      -0.2670      1.00000
    561       4.0227      1.00000
    562       5.7570      0.00000
    563       6.9646      0.00000
    564       7.0104      0.00000
    565       7.0413      0.00000
    566       7.1003      0.00000
    567       7.1373      0.00000
    568       7.1984      0.00000
    569       7.2874      0.00000
    570       7.3281      0.00000
    571       7.3709      0.00000
    572       7.4066      0.00000
    573       7.5412      0.00000
    574       7.6834      0.00000
    575       7.8889      0.00000
    576       8.2163      0.00000
    577       8.2641      0.00000
    578       8.2837      0.00000
    579       8.2957      0.00000
    580       8.3373      0.00000
    581       8.3946      0.00000
    582       8.4196      0.00000
    583       8.4425      0.00000
    584       8.5065      0.00000
    585       8.5705      0.00000
    586       8.6006      0.00000
    587       8.6526      0.00000
    588       8.7336      0.00000
    589       8.7791      0.00000
    590       8.8063      0.00000
    591       8.8348      0.00000
    592       8.9129      0.00000
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    594       8.9753      0.00000
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    596       9.0490      0.00000
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    598       9.1184      0.00000
    599       9.1429      0.00000
    600       9.1559      0.00000
    601       9.1825      0.00000
    602       9.1967      0.00000
    603       9.2082      0.00000
    604       9.2344      0.00000
    605       9.2416      0.00000
    606       9.2743      0.00000
    607       9.2933      0.00000
    608       9.3193      0.00000
    609       9.3292      0.00000
    610       9.3412      0.00000
    611       9.3564      0.00000
    612       9.3897      0.00000
    613       9.4023      0.00000
    614       9.4361      0.00000
    615       9.4507      0.00000
    616       9.4683      0.00000
    617       9.5093      0.00000
    618       9.5271      0.00000
    619       9.5577      0.00000
    620       9.5634      0.00000
    621       9.5952      0.00000
    622       9.6067      0.00000
    623       9.6227      0.00000
    624       9.6534      0.00000
    625       9.6693      0.00000
    626       9.6801      0.00000
    627       9.6858      0.00000
    628       9.7086      0.00000
    629       9.7255      0.00000
    630       9.7527      0.00000
    631       9.7603      0.00000
    632       9.7862      0.00000
    633       9.7999      0.00000
    634       9.8238      0.00000
    635       9.8272      0.00000
    636       9.8547      0.00000
    637       9.8586      0.00000
    638       9.8794      0.00000
    639       9.9381      0.00000
    640       9.9643      0.00000
    641       9.9792      0.00000
    642      10.0074      0.00000
    643      10.0360      0.00000
    644      10.0523      0.00000
    645      10.0775      0.00000
    646      10.0934      0.00000
    647      10.1158      0.00000
    648      10.1421      0.00000
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    650      10.1764      0.00000
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    663      10.4039      0.00000
    664      10.4278      0.00000
    665      10.4383      0.00000
    666      10.4531      0.00000
    667      10.4716      0.00000
    668      10.4753      0.00000
    669      10.4921      0.00000
    670      10.5153      0.00000
    671      10.5446      0.00000
    672      10.5620      0.00000
    673      10.5742      0.00000
    674      10.5817      0.00000
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    677      10.6484      0.00000
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    679      10.7157      0.00000
    680      10.7231      0.00000
    681      10.7481      0.00000
    682      10.7815      0.00000
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    684      10.8173      0.00000
    685      10.8267      0.00000
    686      10.8398      0.00000
    687      10.8536      0.00000
    688      10.8661      0.00000
    689      10.8797      0.00000
    690      10.8853      0.00000
    691      10.8980      0.00000
    692      10.9523      0.00000
    693      10.9727      0.00000
    694      11.0005      0.00000
    695      11.0301      0.00000
    696      11.0577      0.00000
    697      11.0863      0.00000
    698      11.0995      0.00000
    699      11.1073      0.00000
    700      11.1264      0.00000
    701      11.1409      0.00000
    702      11.1722      0.00000
    703      11.1992      0.00000
    704      11.2049      0.00000
    705      11.2351      0.00000
    706      11.2578      0.00000
    707      11.2809      0.00000
    708      11.3109      0.00000
    709      11.3362      0.00000
    710      11.3534      0.00000
    711      11.3642      0.00000
    712      11.3907      0.00000
    713      11.4201      0.00000
    714      11.4353      0.00000
    715      11.4534      0.00000
    716      11.4720      0.00000
    717      11.4864      0.00000
    718      11.4966      0.00000
    719      11.5072      0.00000
    720      11.5171      0.00000
    721      11.5497      0.00000
    722      11.5546      0.00000
    723      11.5807      0.00000
    724      11.5978      0.00000
    725      11.6063      0.00000
    726      11.6524      0.00000
    727      11.6869      0.00000
    728      11.7006      0.00000
    729      11.7271      0.00000
    730      11.7352      0.00000
    731      11.7418      0.00000
    732      11.7588      0.00000
    733      11.7759      0.00000
    734      11.7839      0.00000
    735      11.8082      0.00000
    736      11.8208      0.00000
    737      11.8257      0.00000
    738      11.8466      0.00000
    739      11.8689      0.00000
    740      11.8779      0.00000
    741      11.9068      0.00000
    742      11.9099      0.00000
    743      11.9109      0.00000
    744      11.9238      0.00000
    745      11.9443      0.00000
    746      11.9656      0.00000
    747      11.9810      0.00000
    748      11.9844      0.00000
    749      12.0187      0.00000
    750      12.0223      0.00000
    751      12.0421      0.00000
    752      12.0543      0.00000
    753      12.0556      0.00000
    754      12.0803      0.00000
    755      12.0999      0.00000
    756      12.1014      0.00000
    757      12.1269      0.00000
    758      12.1552      0.00000
    759      12.1589      0.00000
    760      12.1621      0.00000
    761      12.1876      0.00000
    762      12.2021      0.00000
    763      12.2117      0.00000
    764      12.2263      0.00000
    765      12.2414      0.00000
    766      12.2717      0.00000
    767      12.3023      0.00000
    768      12.3146      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
-14.047   0.003  -0.015 -13.102   0.003  -0.013   0.006  -0.011
  0.003 -14.091  -0.004   0.003 -13.142  -0.003  -0.001   0.001
 -0.015  -0.004 -14.101  -0.013  -0.003 -13.151   0.001  -0.001
-13.102   0.003  -0.013 -12.220   0.003  -0.012   0.006  -0.011
  0.003 -13.142  -0.003   0.003 -12.256  -0.003  -0.001   0.001
 -0.013  -0.003 -13.151  -0.012  -0.003 -12.264   0.001  -0.001
  0.006  -0.001   0.001   0.006  -0.001   0.001   0.965  -3.600
 -0.011   0.001  -0.001  -0.011   0.001  -0.001  -3.600  13.652
 -0.002   0.000  -0.014  -0.002   0.000  -0.012   0.003  -0.007
  0.001  -0.016   0.000   0.001  -0.014   0.000  -0.000   0.001
  0.009   0.003   0.002   0.008   0.003   0.002   0.002  -0.005
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.018   0.001  -0.003   0.016   0.001  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.047   0.003  -0.015 -13.102   0.003  -0.013   0.006  -0.011
  0.003 -14.091  -0.004   0.003 -13.142  -0.003  -0.001   0.001
 -0.015  -0.004 -14.100  -0.013  -0.003 -13.151   0.001  -0.001
-13.102   0.003  -0.013 -12.220   0.003  -0.012   0.006  -0.011
  0.003 -13.142  -0.003   0.003 -12.256  -0.003  -0.001   0.001
 -0.013  -0.003 -13.151  -0.012  -0.003 -12.264   0.001  -0.001
  0.006  -0.001   0.001   0.006  -0.001   0.001   0.965  -3.600
 -0.011   0.001  -0.001  -0.011   0.001  -0.001  -3.600  13.652
 -0.002   0.000  -0.014  -0.002   0.000  -0.012   0.003  -0.007
  0.001  -0.016   0.000   0.001  -0.014   0.000  -0.001   0.001
  0.009   0.003   0.002   0.008   0.003   0.002   0.002  -0.005
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.018   0.001  -0.003   0.016   0.001  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  2.933   0.114  -0.143  -0.930  -0.114   0.130   0.064  -0.012   0.010   0.014  -0.004  -0.004  -0.044
  0.114   2.578  -0.017  -0.114  -0.610   0.013  -0.046  -0.000  -0.004   0.041  -0.017  -0.001  -0.017
 -0.143  -0.017   2.460   0.130   0.013  -0.500   0.034  -0.000   0.001  -0.004  -0.011  -0.024   0.008
 -0.930  -0.114   0.130   0.933   0.115  -0.115  -0.087  -0.003  -0.008  -0.014  -0.002   0.003   0.030
 -0.114  -0.610   0.013   0.115   0.654  -0.008   0.049   0.003   0.004  -0.028   0.015   0.002   0.015
  0.130   0.013  -0.500  -0.115  -0.008   0.552  -0.036  -0.002   0.008   0.003   0.009   0.020  -0.005
  0.064  -0.046   0.034  -0.087   0.049  -0.036   0.248   0.013  -0.009   0.010  -0.005  -0.000  -0.017
 -0.012  -0.000  -0.000  -0.003   0.003  -0.002   0.013   0.001  -0.001   0.001  -0.000  -0.000  -0.001
  0.010  -0.004   0.001  -0.008   0.004   0.008  -0.009  -0.001   0.007   0.000   0.001  -0.002  -0.001
  0.014   0.041  -0.004  -0.014  -0.028   0.003   0.010   0.001   0.000   0.007  -0.001  -0.001  -0.005
 -0.004  -0.017  -0.011  -0.002   0.015   0.009  -0.005  -0.000   0.001  -0.001   0.011  -0.001   0.003
 -0.004  -0.001  -0.024   0.003   0.002   0.020  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.044  -0.017   0.008   0.030   0.015  -0.005  -0.017  -0.001  -0.001  -0.005   0.003  -0.000   0.011
 total augmentation occupancy for first ion, spin component:           2
  0.005   0.004   0.001  -0.006  -0.004  -0.001   0.003   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.004   0.002   0.000  -0.004  -0.002  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.001   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.006  -0.004  -0.001   0.006   0.005   0.001  -0.003  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.004  -0.002  -0.000   0.005   0.002   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.003   0.002   0.001  -0.003  -0.002  -0.001   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
  0.001   0.001   0.000  -0.001  -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  -0.001  -0.000   0.001   0.001   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        0.035   6.036   0.034   6.104
    2        0.034   6.037   0.033   6.104
    3        0.036   6.039   0.035   6.110
    4        0.034   6.037   0.033   6.104
    5        0.033   6.034   0.032   6.099
    6        0.033   6.034   0.032   6.099
    7        0.034   6.037   0.033   6.104
    8        0.033   6.034   0.032   6.099
    9        0.033   6.034   0.031   6.098
   10        0.034   6.034   0.032   6.100
   11        0.034   6.036   0.032   6.102
   12        0.034   6.036   0.032   6.102
   13        0.033   6.032   0.031   6.096
   14        0.036   6.038   0.035   6.108
   15        0.034   6.035   0.032   6.101
   16        0.033   6.034   0.032   6.099
   17        0.427   0.474   0.000   0.901
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.425   0.470   0.000   0.895
   21        0.424   0.469   0.000   0.893
   22        0.424   0.469   0.000   0.893
   23        0.424   0.469   0.000   0.894
   24        0.424   0.468   0.000   0.892
   25        0.424   0.469   0.000   0.893
   26        0.425   0.470   0.000   0.896
   27        0.425   0.471   0.000   0.896
   28        0.424   0.469   0.000   0.893
   29        0.423   0.468   0.000   0.891
   30        0.424   0.467   0.000   0.891
   31        0.422   0.466   0.000   0.888
   32        0.665   1.028   0.000   1.693
   33        0.664   1.026   0.000   1.690
   34        0.664   1.026   0.000   1.690
   35        0.663   1.022   0.000   1.685
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.691
   38        0.665   1.027   0.000   1.692
   39        0.665   1.028   0.000   1.692
   40        0.664   1.028   0.000   1.693
   41        0.665   1.027   0.000   1.692
   42        0.665   1.028   0.000   1.693
   43        0.665   1.027   0.000   1.692
   44        0.673   1.039   0.000   1.712
   45        0.665   1.027   0.000   1.692
   46        0.664   1.026   0.000   1.691
   47        0.664   1.026   0.000   1.691
   48        0.669   1.036   0.000   1.705
   49        0.674   1.039   0.000   1.714
   50        0.666   1.028   0.000   1.694
   51        0.666   1.026   0.000   1.691
   52        0.666   1.027   0.000   1.693
   53        0.669   1.034   0.000   1.702
   54        0.666   1.027   0.000   1.693
   55        0.666   1.028   0.000   1.695
   56        0.666   1.028   0.000   1.694
   57        0.666   1.027   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.666   1.029   0.000   1.695
   60        0.665   1.026   0.000   1.692
   61        0.666   1.028   0.000   1.694
   62        0.666   1.027   0.000   1.693
   63        0.666   1.028   0.000   1.694
   64        0.674   1.035   0.000   1.709
   65        0.668   1.029   0.000   1.697
   66        0.667   1.027   0.000   1.694
   67        0.667   1.027   0.000   1.694
   68        0.668   1.027   0.000   1.695
   69        0.667   1.026   0.000   1.693
   70        0.667   1.026   0.000   1.694
   71        0.668   1.028   0.000   1.695
   72        0.667   1.027   0.000   1.695
   73        0.668   1.028   0.000   1.696
   74        0.674   1.035   0.000   1.710
   75        0.668   1.027   0.000   1.695
   76        0.667   1.026   0.000   1.693
   77        0.668   1.027   0.000   1.695
   78        0.668   1.030   0.000   1.698
   79        0.667   1.027   0.000   1.694
   80        1.558   3.704   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.256
   83        1.557   3.699   0.000   5.256
   84        1.562   3.642   0.000   5.204
   85        1.557   3.699   0.000   5.256
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.699   0.000   5.255
   89        1.556   3.700   0.000   5.256
   90        1.556   3.699   0.000   5.255
   91        1.557   3.696   0.000   5.253
   92        1.557   3.698   0.000   5.255
   93        1.557   3.698   0.000   5.255
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.561   3.734   0.000   5.294
   97        1.558   3.734   0.000   5.293
   98        1.558   3.730   0.000   5.288
   99        1.557   3.729   0.000   5.287
  100        1.557   3.730   0.000   5.287
  101        1.557   3.731   0.000   5.288
  102        1.557   3.730   0.000   5.287
  103        1.557   3.732   0.000   5.289
  104        1.557   3.731   0.000   5.288
  105        1.557   3.731   0.000   5.289
  106        1.558   3.731   0.000   5.288
  107        1.557   3.732   0.000   5.290
  108        1.557   3.729   0.000   5.286
  109        1.558   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.557   3.730   0.000   5.287
  112        1.558   3.708   0.000   5.266
  113        1.563   3.642   0.000   5.206
  114        1.557   3.703   0.000   5.260
  115        1.557   3.703   0.000   5.260
  116        1.557   3.703   0.000   5.260
  117        1.558   3.704   0.000   5.262
  118        1.558   3.704   0.000   5.261
  119        1.557   3.704   0.000   5.261
  120        1.557   3.704   0.000   5.262
  121        1.557   3.703   0.000   5.260
  122        1.557   3.706   0.000   5.263
  123        1.558   3.705   0.000   5.263
  124        1.558   3.700   0.000   5.258
  125        1.558   3.704   0.000   5.262
  126        1.557   3.702   0.000   5.260
  127        1.558   3.703   0.000   5.260
  128        1.557   3.743   0.000   5.300
  129        1.555   3.744   0.000   5.299
  130        1.556   3.749   0.000   5.305
  131        1.556   3.749   0.000   5.305
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.305
  134        1.556   3.747   0.000   5.303
  135        1.556   3.748   0.000   5.304
  136        1.556   3.748   0.000   5.304
  137        1.556   3.749   0.000   5.305
  138        1.555   3.752   0.000   5.307
  139        1.556   3.748   0.000   5.304
  140        1.556   3.747   0.000   5.303
  141        1.556   3.747   0.000   5.303
  142        1.557   3.752   0.000   5.310
  143        1.556   3.749   0.000   5.305
  144        1.563   3.634   0.000   5.197
  145        1.560   3.694   0.000   5.254
  146        1.559   3.687   0.000   5.247
  147        1.559   3.688   0.000   5.247
  148        1.559   3.687   0.000   5.246
  149        1.559   3.688   0.000   5.248
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.248
  152        1.559   3.688   0.000   5.247
  153        1.560   3.687   0.000   5.247
  154        1.559   3.692   0.000   5.251
  155        1.560   3.688   0.000   5.248
  156        1.559   3.687   0.000   5.246
  157        1.560   3.685   0.000   5.246
  158        1.559   3.688   0.000   5.247
  159        1.559   3.687   0.000   5.246
  160        1.562   3.725   0.000   5.288
  161        1.561   3.727   0.000   5.287
  162        1.562   3.722   0.000   5.284
  163        1.561   3.725   0.000   5.286
  164        1.561   3.725   0.000   5.286
  165        1.561   3.726   0.000   5.287
  166        1.561   3.725   0.000   5.286
  167        1.561   3.725   0.000   5.287
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.286
  170        1.562   3.725   0.000   5.287
  171        1.561   3.726   0.000   5.287
  172        1.561   3.725   0.000   5.286
  173        1.561   3.725   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.725   0.000   5.286
  176        1.560   3.695   0.000   5.254
  177        1.560   3.695   0.000   5.255
  178        1.564   3.636   0.000   5.200
  179        1.560   3.695   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.695   0.000   5.255
  182        1.560   3.695   0.000   5.255
  183        1.560   3.695   0.000   5.255
  184        1.559   3.697   0.000   5.256
  185        1.560   3.697   0.000   5.256
  186        1.560   3.695   0.000   5.255
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.254
  189        1.560   3.692   0.000   5.251
  190        1.560   3.695   0.000   5.255
  191        1.560   3.695   0.000   5.254
  192        1.559   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.293
  194        1.560   3.730   0.000   5.289
  195        1.559   3.734   0.000   5.293
  196        1.559   3.735   0.000   5.294
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.294
  199        1.560   3.735   0.000   5.295
  200        1.560   3.735   0.000   5.295
  201        1.559   3.739   0.000   5.298
  202        1.560   3.734   0.000   5.293
  203        1.559   3.735   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.563   3.737   0.000   5.299
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.392   0.610   6.239   7.242
--------------------------------------------------
tot        238.808 628.924   6.758 874.490



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   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   0.004   0.000   0.007
   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   0.005   0.000   0.008
   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   0.004   0.000   0.006
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.002   0.004   0.000   0.006
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.005   0.028   0.000   0.033
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.001   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.001   0.000   0.002
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.005   0.029   0.000   0.034
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.001   0.000   0.001
  143       -0.000  -0.000   0.000  -0.000
  144        0.004   0.032   0.000   0.036
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.001   0.000   0.001
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.005   0.033   0.000   0.038
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.001   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.065   3.544   3.622
--------------------------------------------------
tot          0.046   0.212   3.544   3.802

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    156.6180: real time    157.4457
    FORNL :  cpu time      0.7175: real time      0.7217
    STRESS:  cpu time      2.1065: real time      2.1158
    FORCOR:  cpu time      0.1932: real time      0.1939
    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  8706.48508  9777.32101  8673.35499   209.57023  -165.63443   715.06773
  E(xc)   -3265.71601 -3261.61272 -3264.46989    -1.07816    -0.14630     0.24748
  Local  -10002.56987-12266.90490 -9937.26731  -542.25131   378.17388 -1616.87265
  n-local  -524.75495  -578.36214  -544.86595    14.60204     0.82165    -2.00354
  augment   647.90648   656.13045   648.99317    -3.87095     0.49869    -0.87022
  Kinetic 19641.96519 19659.59969 19644.67153    -8.29434     5.10592    -1.47051
  Fock    -3095.46348 -3093.30921 -3094.18504    -0.28243    -1.60555     0.83612
  -------------------------------------------------------------------------------------
  Total     -34.50236   -36.08582   -22.71444     3.03486     9.98128     0.00749
  in kB     -18.23935   -19.07643   -12.00778     1.60435     5.27651     0.00396
  external pressure =      -16.44 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
 -----------------------------------------------------------------------------------------------
   0.379E+01 -.262E+02 0.288E+02   -.406E+01 0.242E+02 -.285E+02   0.216E+00 0.118E+01 -.256E+00
   0.188E+01 -.732E+01 0.178E+02   -.215E+01 0.690E+01 -.179E+02   0.214E+00 0.294E+00 -.332E-01
   -.112E+02 0.207E+02 0.338E+02   0.986E+01 -.189E+02 -.331E+02   0.775E+00 -.906E+00 -.535E+00
   0.364E+01 -.789E+01 0.286E+02   -.403E+01 0.757E+01 -.279E+02   0.261E+00 0.241E+00 -.438E+00
   0.554E+01 -.675E+01 0.300E+02   -.581E+01 0.633E+01 -.293E+02   0.195E+00 0.277E+00 -.455E+00
   0.593E+01 -.457E+01 0.235E+02   -.625E+01 0.432E+01 -.231E+02   0.231E+00 0.194E+00 -.284E+00
   0.834E+01 -.251E+01 0.272E+02   -.834E+01 0.259E+01 -.267E+02   0.706E-01 0.560E-02 -.377E+00
   0.559E+01 -.583E+01 0.272E+02   -.580E+01 0.551E+01 -.266E+02   0.172E+00 0.234E+00 -.475E+00
   0.268E+00 0.215E+01 -.237E+02   0.460E+00 -.221E+01 0.235E+02   -.445E+00 -.252E-01 0.220E+00
   -.195E+00 0.745E+01 -.286E+02   0.789E+00 -.708E+01 0.278E+02   -.372E+00 -.254E+00 0.562E+00
   -.512E+01 0.116E+02 -.226E+02   0.547E+01 -.107E+02 0.225E+02   -.238E+00 -.495E+00 0.165E+00
   -.263E+01 0.637E+01 -.273E+02   0.299E+01 -.608E+01 0.267E+02   -.258E+00 -.213E+00 0.390E+00
   -.913E+01 0.114E+01 -.223E+02   0.899E+01 -.118E+01 0.222E+02   0.666E-02 -.389E-01 0.158E+00
   -.164E+02 0.124E+02 -.565E+02   0.159E+02 -.116E+02 0.540E+02   0.263E+00 -.509E+00 0.148E+01
   -.343E+01 0.866E+01 -.267E+02   0.366E+01 -.821E+01 0.263E+02   -.191E+00 -.307E+00 0.333E+00
   -.630E+01 0.199E+01 -.275E+02   0.652E+01 -.195E+01 0.269E+02   -.171E+00 -.741E-01 0.445E+00
   -.145E+02 -.341E+01 -.565E+01   0.134E+02 0.337E+01 0.488E+01   0.103E+01 0.142E+00 0.796E+00
   -.124E+02 -.700E+01 -.610E+01   0.116E+02 0.632E+01 0.520E+01   0.786E+00 0.738E+00 0.918E+00
   -.122E+02 -.751E+01 -.621E+01   0.114E+02 0.680E+01 0.549E+01   0.822E+00 0.777E+00 0.765E+00
   -.103E+02 -.832E+01 -.466E+01   0.101E+02 0.748E+01 0.411E+01   0.293E+00 0.835E+00 0.643E+00
   -.115E+02 -.679E+01 -.734E+01   0.108E+02 0.621E+01 0.643E+01   0.739E+00 0.648E+00 0.924E+00
   -.116E+02 -.607E+01 -.516E+01   0.108E+02 0.536E+01 0.436E+01   0.793E+00 0.754E+00 0.815E+00
   -.121E+02 -.685E+01 -.537E+01   0.113E+02 0.616E+01 0.464E+01   0.839E+00 0.734E+00 0.770E+00
   0.127E+02 0.774E+01 0.649E+01   -.119E+02 -.706E+01 -.554E+01   -.817E+00 -.730E+00 -.914E+00
   0.130E+02 0.525E+01 0.541E+01   -.122E+02 -.471E+01 -.483E+01   -.795E+00 -.660E+00 -.717E+00
   0.147E+02 0.638E+01 0.999E+01   -.136E+02 -.569E+01 -.852E+01   -.849E+00 -.711E+00 -.868E+00
   0.134E+02 0.882E+01 0.482E+01   -.124E+02 -.796E+01 -.418E+01   -.896E+00 -.774E+00 -.770E+00
   0.118E+02 0.721E+01 0.477E+01   -.111E+02 -.660E+01 -.403E+01   -.870E+00 -.726E+00 -.756E+00
   0.992E+01 0.127E+01 0.214E+01   -.931E+01 -.100E+01 -.180E+01   -.805E+00 -.686E+00 -.738E+00
   0.122E+02 0.695E+01 0.726E+01   -.116E+02 -.629E+01 -.636E+01   -.830E+00 -.728E+00 -.777E+00
   0.110E+02 0.934E+01 0.280E+01   -.105E+02 -.856E+01 -.228E+01   -.746E+00 -.631E+00 -.698E+00
   -.192E+02 -.139E+02 -.183E+02   0.212E+02 0.137E+02 0.180E+02   -.202E+01 0.704E-02 0.344E+00
   -.169E+02 -.191E+02 -.214E+02   0.192E+02 0.185E+02 0.207E+02   -.208E+01 -.541E-01 0.472E+00
   -.232E+02 -.112E+02 -.108E+02   0.246E+02 0.120E+02 0.113E+02   -.177E+01 -.472E+00 0.230E+00
   -.191E+02 -.541E+01 -.231E+02   0.212E+02 0.603E+01 0.222E+02   -.214E+01 -.212E+00 0.595E+00
   -.189E+02 -.108E+02 -.184E+02   0.210E+02 0.111E+02 0.177E+02   -.206E+01 -.262E+00 0.653E+00
   -.188E+02 -.143E+02 -.178E+02   0.208E+02 0.143E+02 0.171E+02   -.209E+01 -.249E+00 0.597E+00
   -.172E+02 -.122E+02 -.159E+02   0.198E+02 0.126E+02 0.154E+02   -.228E+01 -.389E+00 0.582E+00
   -.178E+02 -.103E+02 -.184E+02   0.201E+02 0.107E+02 0.178E+02   -.217E+01 -.339E+00 0.563E+00
   0.275E+02 0.103E+02 0.190E+02   -.289E+02 -.111E+02 -.184E+02   0.221E+01 0.528E+00 -.545E+00
   0.208E+02 0.121E+02 0.191E+02   -.227E+02 -.124E+02 -.181E+02   0.193E+01 0.258E+00 -.861E+00
   0.192E+02 0.146E+02 0.185E+02   -.212E+02 -.144E+02 -.180E+02   0.202E+01 0.303E-01 -.489E+00
   0.194E+02 0.124E+02 0.184E+02   -.214E+02 -.127E+02 -.178E+02   0.199E+01 0.297E+00 -.527E+00
   -.539E+01 0.698E+01 0.197E+02   -.194E+01 -.928E+01 -.184E+02   0.485E+01 0.164E+01 -.113E+01
   0.184E+02 0.116E+02 0.172E+02   -.206E+02 -.119E+02 -.167E+02   0.208E+01 0.308E+00 -.514E+00
   0.187E+02 0.114E+02 0.185E+02   -.209E+02 -.117E+02 -.180E+02   0.210E+01 0.244E+00 -.579E+00
   0.185E+02 0.113E+02 0.173E+02   -.206E+02 -.117E+02 -.168E+02   0.207E+01 0.346E+00 -.570E+00
   -.714E+01 0.415E+01 -.210E+02   0.972E+01 -.532E+01 0.197E+02   -.248E+01 0.652E+00 0.181E+01
   0.961E+01 0.462E+01 -.416E+02   -.266E+01 -.524E+01 0.361E+02   -.496E+01 0.391E+00 0.396E+01
   -.991E+01 0.124E+02 -.223E+02   0.121E+02 -.117E+02 0.202E+02   -.222E+01 -.408E+00 0.239E+01
   -.919E+01 0.915E+01 -.269E+02   0.115E+02 -.884E+01 0.243E+02   -.223E+01 -.164E+00 0.258E+01
   -.841E+01 0.812E+01 -.253E+02   0.106E+02 -.813E+01 0.228E+02   -.220E+01 -.637E-01 0.253E+01
   -.139E+02 0.705E+01 -.300E+02   0.149E+02 -.724E+01 0.263E+02   -.137E+01 0.987E-01 0.327E+01
   -.664E+01 0.105E+02 -.243E+02   0.905E+01 -.101E+02 0.218E+02   -.230E+01 -.245E+00 0.263E+01
   -.755E+01 0.102E+02 -.250E+02   0.980E+01 -.100E+02 0.224E+02   -.224E+01 -.224E+00 0.252E+01
   0.133E+02 -.142E+02 0.267E+02   -.151E+02 0.134E+02 -.242E+02   0.214E+01 0.374E+00 -.253E+01
   0.926E+01 -.913E+01 0.231E+02   -.115E+02 0.900E+01 -.207E+02   0.226E+01 0.974E-01 -.243E+01
   0.936E+01 -.227E+01 0.240E+02   -.115E+02 0.295E+01 -.219E+02   0.230E+01 0.435E-02 -.232E+01
   0.714E+01 -.964E+01 0.280E+02   -.965E+01 0.949E+01 -.250E+02   0.247E+01 0.219E+00 -.264E+01
   0.166E+01 -.176E+02 0.248E+02   -.449E+01 0.163E+02 -.224E+02   0.239E+01 0.635E+00 -.253E+01
   0.716E+01 -.852E+01 0.234E+02   -.955E+01 0.848E+01 -.211E+02   0.229E+01 0.857E-01 -.250E+01
   0.731E+01 -.654E+01 0.257E+02   -.978E+01 0.664E+01 -.231E+02   0.228E+01 0.877E-01 -.260E+01
   0.788E+01 -.978E+01 0.264E+02   -.101E+02 0.960E+01 -.236E+02   0.220E+01 0.174E+00 -.268E+01
   0.296E+01 -.227E+02 0.132E+02   -.596E+01 0.212E+02 -.596E+01   0.296E+01 0.115E+01 -.461E+01
   0.594E+00 -.904E+01 -.159E+02   -.361E+01 0.808E+01 0.177E+02   0.315E+01 0.146E+01 -.211E+01
   0.346E+00 -.139E+02 -.118E+02   -.352E+01 0.122E+02 0.139E+02   0.312E+01 0.178E+01 -.191E+01
   0.193E+01 -.183E+02 -.138E+02   -.488E+01 0.160E+02 0.155E+02   0.304E+01 0.209E+01 -.178E+01
   0.509E+00 -.192E+02 -.113E+02   -.376E+01 0.170E+02 0.134E+02   0.316E+01 0.203E+01 -.194E+01
   0.169E+01 -.155E+02 -.141E+02   -.506E+01 0.137E+02 0.159E+02   0.318E+01 0.186E+01 -.186E+01
   0.138E+01 -.146E+02 -.112E+02   -.468E+01 0.128E+02 0.132E+02   0.326E+01 0.187E+01 -.198E+01
   0.631E+00 -.178E+02 -.125E+02   -.406E+01 0.157E+02 0.144E+02   0.330E+01 0.193E+01 -.189E+01
   0.242E+00 0.148E+02 0.142E+02   0.307E+01 -.132E+02 -.159E+02   -.319E+01 -.179E+01 0.175E+01
   -.483E+00 0.157E+02 0.109E+02   0.370E+01 -.137E+02 -.130E+02   -.313E+01 -.197E+01 0.193E+01
   0.186E+02 0.277E+02 0.241E+02   -.106E+02 -.244E+02 -.242E+02   -.566E+01 -.235E+01 0.908E+00
   -.841E+00 0.166E+02 0.115E+02   0.417E+01 -.149E+02 -.135E+02   -.323E+01 -.169E+01 0.200E+01
   -.188E+01 0.145E+02 0.132E+02   0.501E+01 -.130E+02 -.150E+02   -.319E+01 -.175E+01 0.187E+01
   -.220E+01 0.156E+02 0.749E+01   0.539E+01 -.138E+02 -.102E+02   -.320E+01 -.189E+01 0.230E+01
   -.500E+01 0.223E+02 0.160E+02   0.731E+01 -.194E+02 -.172E+02   -.270E+01 -.247E+01 0.146E+01
   -.853E+00 0.172E+02 0.126E+02   0.401E+01 -.152E+02 -.147E+02   -.314E+01 -.199E+01 0.194E+01
   0.690E+02 0.652E+02 -.187E+02   -.811E+02 -.785E+02 0.252E+02   0.955E+01 0.108E+02 -.531E+01
   0.652E+02 0.651E+02 -.211E+02   -.777E+02 -.781E+02 0.278E+02   0.100E+02 0.105E+02 -.546E+01
   0.652E+02 0.673E+02 -.192E+02   -.778E+02 -.802E+02 0.257E+02   0.101E+02 0.104E+02 -.533E+01
   0.646E+02 0.659E+02 -.193E+02   -.772E+02 -.786E+02 0.260E+02   0.102E+02 0.103E+02 -.544E+01
   -.279E+02 0.944E+02 -.389E+02   0.870E+01 -.107E+03 0.440E+02   0.181E+02 0.103E+02 -.375E+01
   0.622E+02 0.659E+02 -.208E+02   -.748E+02 -.789E+02 0.275E+02   0.103E+02 0.106E+02 -.548E+01
   0.634E+02 0.628E+02 -.209E+02   -.762E+02 -.758E+02 0.275E+02   0.103E+02 0.106E+02 -.541E+01
   0.638E+02 0.644E+02 -.218E+02   -.765E+02 -.773E+02 0.283E+02   0.103E+02 0.105E+02 -.525E+01
   -.653E+02 -.657E+02 0.179E+02   0.781E+02 0.784E+02 -.245E+02   -.103E+02 -.103E+02 0.533E+01
   -.654E+02 -.752E+02 0.144E+02   0.782E+02 0.866E+02 -.214E+02   -.104E+02 -.909E+01 0.582E+01
   -.682E+02 -.641E+02 0.237E+02   0.806E+02 0.768E+02 -.296E+02   -.979E+01 -.103E+02 0.469E+01
   -.689E+02 -.506E+02 0.107E+02   0.815E+02 0.637E+02 -.178E+02   -.101E+02 -.107E+02 0.590E+01
   -.636E+02 -.625E+02 0.209E+02   0.762E+02 0.753E+02 -.274E+02   -.102E+02 -.105E+02 0.525E+01
   -.626E+02 -.692E+02 0.224E+02   0.751E+02 0.823E+02 -.294E+02   -.101E+02 -.106E+02 0.569E+01
   -.602E+02 -.681E+02 0.261E+02   0.732E+02 0.812E+02 -.325E+02   -.107E+02 -.106E+02 0.511E+01
   -.616E+02 -.630E+02 0.191E+02   0.744E+02 0.761E+02 -.258E+02   -.104E+02 -.107E+02 0.538E+01
   -.330E+02 -.559E+02 -.745E+02   0.404E+02 0.627E+02 0.917E+02   -.601E+01 -.492E+01 -.146E+02
   -.153E+02 -.453E+02 -.105E+03   0.212E+02 0.539E+02 0.121E+03   -.511E+01 -.731E+01 -.125E+02
   -.338E+02 -.420E+02 -.837E+02   0.410E+02 0.503E+02 0.100E+03   -.575E+01 -.685E+01 -.133E+02
   -.290E+02 -.504E+02 -.899E+02   0.359E+02 0.587E+02 0.106E+03   -.556E+01 -.669E+01 -.131E+02
   -.304E+02 -.500E+02 -.872E+02   0.376E+02 0.579E+02 0.103E+03   -.580E+01 -.632E+01 -.132E+02
   -.335E+02 -.453E+02 -.913E+02   0.408E+02 0.530E+02 0.107E+03   -.589E+01 -.631E+01 -.127E+02
   -.271E+02 -.442E+02 -.849E+02   0.343E+02 0.523E+02 0.101E+03   -.583E+01 -.663E+01 -.131E+02
   -.311E+02 -.467E+02 -.862E+02   0.385E+02 0.544E+02 0.102E+03   -.599E+01 -.625E+01 -.128E+02
   0.336E+02 0.435E+02 0.911E+02   -.403E+02 -.520E+02 -.107E+03   0.534E+01 0.699E+01 0.129E+02
   0.326E+02 0.464E+02 0.838E+02   -.398E+02 -.543E+02 -.999E+02   0.584E+01 0.641E+01 0.131E+02
   0.457E+02 0.597E+02 0.915E+02   -.532E+02 -.669E+02 -.107E+03   0.572E+01 0.518E+01 0.129E+02
   0.336E+02 0.465E+02 0.872E+02   -.413E+02 -.543E+02 -.103E+03   0.627E+01 0.633E+01 0.126E+02
   0.248E+02 0.392E+02 0.890E+02   -.322E+02 -.477E+02 -.105E+03   0.611E+01 0.714E+01 0.127E+02
   0.296E+02 0.473E+02 0.806E+02   -.371E+02 -.553E+02 -.969E+02   0.611E+01 0.640E+01 0.134E+02
   0.288E+02 0.517E+02 0.891E+02   -.364E+02 -.592E+02 -.105E+03   0.623E+01 0.596E+01 0.128E+02
   0.295E+02 0.466E+02 0.884E+02   -.366E+02 -.547E+02 -.105E+03   0.578E+01 0.649E+01 0.130E+02
   -.104E+03 -.533E+01 0.105E+02   0.121E+03 0.745E+01 -.126E+02   -.141E+02 -.167E+01 0.154E+01
   -.627E+02 -.127E+02 -.813E+02   0.843E+02 0.128E+02 0.737E+02   -.190E+02 0.218E+00 0.846E+01
   -.103E+03 -.910E+00 0.105E+02   0.120E+03 0.289E+01 -.128E+02   -.139E+02 -.166E+01 0.180E+01
   -.103E+03 -.988E+00 0.863E+01   0.120E+03 0.272E+01 -.111E+02   -.140E+02 -.143E+01 0.200E+01
   -.101E+03 -.201E+01 0.917E+01   0.119E+03 0.334E+01 -.116E+02   -.141E+02 -.108E+01 0.194E+01
   -.103E+03 -.284E+01 0.916E+01   0.120E+03 0.427E+01 -.120E+02   -.139E+02 -.115E+01 0.229E+01
   -.996E+02 -.117E+00 0.117E+02   0.117E+03 0.174E+01 -.140E+02   -.142E+02 -.135E+01 0.181E+01
   -.100E+03 -.999E+00 0.104E+02   0.118E+03 0.285E+01 -.131E+02   -.140E+02 -.152E+01 0.211E+01
   0.106E+03 -.215E+01 -.783E+01   -.123E+03 0.244E+00 0.102E+02   0.138E+02 0.163E+01 -.180E+01
   0.103E+03 0.248E+01 -.114E+02   -.120E+03 -.416E+01 0.141E+02   0.139E+02 0.138E+01 -.217E+01
   0.104E+03 0.843E+01 -.136E+02   -.121E+03 -.100E+02 0.160E+02   0.137E+02 0.120E+01 -.185E+01
   0.103E+03 0.374E+01 -.341E+01   -.121E+03 -.587E+01 0.646E+01   0.140E+02 0.170E+01 -.266E+01
   0.916E+02 -.135E+02 -.147E+02   -.110E+03 0.106E+02 0.166E+02   0.148E+02 0.261E+01 -.136E+01
   0.996E+02 0.288E+01 -.123E+02   -.117E+03 -.465E+01 0.148E+02   0.140E+02 0.145E+01 -.199E+01
   0.975E+02 0.675E+01 -.102E+02   -.115E+03 -.777E+01 0.124E+02   0.145E+02 0.753E+00 -.173E+01
   0.101E+03 0.240E+00 -.758E+01   -.118E+03 -.163E+01 0.101E+02   0.143E+02 0.112E+01 -.209E+01
   -.692E+02 -.265E+02 -.265E+02   0.769E+02 0.307E+02 0.369E+02   -.591E+01 -.366E+01 -.904E+01
   -.620E+02 -.208E+02 -.527E+02   0.708E+02 0.274E+02 0.590E+02   -.707E+01 -.555E+01 -.502E+01
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 -----------------------------------------------------------------------------------------------
   0.415E+01 -.120E+01 0.733E+01   -.355E-13 -.469E-12 0.565E-12   -.374E+01 0.104E+01 -.655E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59787      2.65542      4.96921         0.017797     -0.396347     -0.032632
      1.61408     -1.00636     11.87252         0.016820     -0.023969     -0.118954
      1.80964     10.15966      4.97185        -0.232049      0.488997      0.053091
     -0.17896      6.50736     11.86857        -0.028457      0.002487      0.026559
     10.93019      2.64476      4.97968        -0.003362     -0.045075      0.021676
      8.94840     -1.00406     11.85527        -0.010973      0.005655     -0.038682
      9.13351     10.14786      4.98688         0.086653      0.085027      0.007286
      7.14075      6.51389     11.84245         0.025331     -0.009832      0.045272
     -0.06185      1.22939      1.89160         0.114938     -0.089876      0.084360
     -2.03888     -2.43988      8.79187         0.081719      0.026442     -0.080644
     -1.87429      8.72787      1.89150         0.028920      0.136771      0.104687
     -3.84931      5.09179      8.78348         0.009931     -0.001664      0.001826
      7.26058      1.22237      1.91179        -0.115144     -0.085962      0.099288
      5.29168     -2.42097      8.77997        -0.184150      0.129575     -0.449760
      5.46704      8.74001      1.89713        -0.024747      0.035062      0.023207
      3.46924      5.08479      8.78455        -0.010039     -0.052554     -0.031949
      1.86454     -5.25132     12.33766        -0.072238      0.079988     -0.001480
      2.03418      5.94559      5.46953        -0.014383     -0.001182     -0.028329
      0.05554      2.29489     12.33845        -0.031767      0.003718      0.015833
     11.19371     -1.59476      5.45831         0.087424     -0.067788      0.070587
      9.17687     -5.23537     12.33574         0.030363      0.013529     -0.014164
      9.36196      5.93500      5.46086         0.017044     -0.014644     -0.011028
      7.38125      2.28281     12.34228        -0.004728     -0.010675      0.012218
     -0.29920      5.45005      1.42000         0.046088      0.010115      0.066744
     -2.27978      1.81236      8.29635         0.073743     -0.067318     -0.113582
     -2.11730     12.96158      1.40487         0.320003      0.043674      0.625115
     -4.09255      9.29675      8.30134         0.171456      0.143957     -0.098698
      7.02029      5.44486      1.42647        -0.031978     -0.057808      0.009885
      5.03903      1.78535      8.30513        -0.154357     -0.362344     -0.370194
      5.22829     12.96347      1.41714        -0.183252     -0.008534      0.150772
      3.23117      9.33187      8.28695        -0.187906      0.200834     -0.158478
      3.82991      5.40579      1.16527        -0.031605     -0.139241      0.073830
      1.83696      1.75920      8.06695         0.172298     -0.699976     -0.187990
      2.02633     12.90918      1.17648        -0.398584      0.339153      0.641578
      0.03029      9.29052      8.02885        -0.046326      0.399303     -0.285021
     11.15641      5.39157      1.17455         0.000264      0.017162     -0.006026
      9.18523      1.74497      8.06168        -0.127045     -0.169848     -0.174088
      9.34917     12.91583      1.16329         0.233915      0.039036      0.130092
      7.36573      9.24858      8.06384         0.023836      0.094319     -0.062122
     -0.27556     -1.52135      5.71638         0.833955     -0.266868      0.020727
     -2.27879     -5.16743     12.56386         0.121127     -0.032280      0.158174
     -2.09708      5.98397      5.70730         0.074054      0.179261     -0.047052
     -4.07442      2.34040     12.58291         0.035849      0.075608      0.104329
      7.11147     -1.53871      5.71606        -2.408557     -0.643449      0.147071
      5.05103     -5.18506     12.59001        -0.089268      0.031652     -0.034459
      5.22679      5.98775      5.71447        -0.062510     -0.045260     -0.054210
      3.24871      2.34331     12.58317         0.025170     -0.072898     -0.065898
      3.77657      2.43338      1.04491         0.066846     -0.511239      0.491584
      1.75198     -1.21628      8.02818         1.919545     -0.221436     -1.535376
      1.97512      9.93012      1.07500        -0.075428      0.299839      0.258163
     -0.02111      6.30228      7.95619         0.005090      0.144895     -0.007515
     11.10424      2.40641      1.07826        -0.011630     -0.073222      0.045438
      9.17271     -1.23792      7.96903        -0.466740     -0.089702     -0.408306
      9.30021      9.92951      1.07451         0.075233      0.104126      0.070147
      7.31517      6.27022      7.95619        -0.025377     -0.011743     -0.010658
     -0.23060      1.45990      5.80779         0.384812     -0.398147      0.006847
     -2.22284     -2.18722     12.67671         0.054866     -0.025304     -0.028705
     -2.06145      8.96405      5.79540         0.202698      0.679942     -0.319782
     -4.02616      5.31750     12.68462        -0.002563      0.074421      0.312253
      7.08937      1.44678      5.81679        -0.404576     -0.688093     -0.103579
      5.10079     -2.20121     12.69089        -0.057038      0.045249     -0.174042
      5.29008      8.97320      5.80489        -0.154069      0.182388     -0.042279
      3.29635      5.32801     12.67412        -0.006172     -0.008891      0.069851
      3.62448     -0.17962      2.70028         0.009160     -0.302757      2.567749
      1.63222     -3.84997      9.62967         0.186439      0.521731     -0.369201
      1.83174      7.32070      2.74316        -0.002668      0.170184      0.089607
     -0.15325      3.69480      9.62227         0.141030     -0.119746     -0.119210
     10.95751     -0.20405      2.74369        -0.035884     -0.114273      0.125317
      8.97573     -3.85179      9.62355        -0.135134      0.118658     -0.177789
      9.15642      7.31662      2.74287         0.015613      0.077425      0.037442
      7.17321      3.65817      9.62495        -0.078844     -0.134625     -0.083147
     -0.09214      4.06853      4.13953         0.076597     -0.171129      0.101319
     -2.07618      0.42443     11.01149         0.038312      0.007128     -0.100749
     -1.92551     11.55273      4.11754         2.214202      0.887120      0.909994
     -3.87983      7.92822     11.01745         0.042131      0.003970      0.019409
      7.22436      4.06209      4.14685        -0.109668     -0.305108      0.091737
      5.24836      0.41150     11.02491        -0.051383     -0.068526     -0.382340
      5.48933     11.57454      4.12533        -0.443793      0.396700      0.282966
      3.44519      7.93789     11.00622        -0.035023      0.026779     -0.080411
     -1.79470     -1.97852      5.84345        -0.341800     -0.000814     -0.000998
     -3.80207     -5.61844     12.70510        -0.062316      0.011292     -0.042127
     -3.62288      5.53966      5.84264        -0.053345     -0.033565      0.008525
     -5.60048      1.89754     12.72062        -0.013694     -0.027109     -0.033366
      5.61174     -2.05389      5.87489         3.262647     -0.407117      0.537825
      3.52865     -5.64121     12.72756         0.080205     -0.008127     -0.002288
      3.69951      5.54884      5.85558         0.034885      0.055443      0.016434
      1.72233      1.90022     12.71871         0.010903      0.015834      0.017913
      5.35705      5.84691      1.03393         0.032847      0.036888     -0.001164
      3.37065      2.17217      7.93054         0.017455      0.249602      0.135831
      3.55534     13.34474      1.04624         0.236301     -0.026966     -0.139757
      1.56255      9.71533      7.89519         0.095373     -0.208140      0.151334
     12.68243      5.83762      1.04001        -0.026425     -0.020507     -0.014435
     10.70452      2.20889      7.91209         0.035662      0.054814      0.036756
     10.87240     13.36556      1.01781        -0.262868      0.008586     -0.145580
      8.89136      9.69206      7.92807        -0.085582     -0.050042      0.027912
      3.90126      1.37442      2.26288         0.057978      0.725896     -0.757737
      1.82717     -2.25897      9.26737        -0.339078     -0.452310      0.674936
      2.09812      8.88510      2.31232         0.029756     -0.144404     -0.071433
      0.09598      5.26739      9.20538        -0.017000      0.009950      0.028187
     11.22283      1.36346      2.31911         0.004636      0.085903     -0.063413
      9.27946     -2.29017      9.20195         0.084364     -0.102739      0.172493
      9.41692      8.88306      2.31244        -0.032254     -0.067533     -0.020830
      7.44318      5.22037      9.18909         0.017448      0.050298     -0.000733
     -0.34701      2.50101      4.56618        -0.076553      0.196362     -0.092350
     -2.34433     -1.14015     11.44087        -0.018133     -0.008795      0.040557
     -2.22533      9.99546      4.54831        -0.456746     -0.782809      0.137928
     -4.16023      6.36849     11.45396        -0.009851      0.026951     -0.087819
      6.96662      2.49591      4.58043         0.107918      0.322236     -0.119642
      4.97601     -1.15189     11.45678         0.022772     -0.029639      0.169043
      5.19403     10.01615      4.56168         0.091509     -0.190257      0.014468
      3.17950      6.37019     11.43160         0.004425      0.003061     -0.000230
      5.03928      2.35735      0.09244         0.084367      0.080412     -0.165449
      3.05409     -1.31966      7.12766        -1.825499      0.359133      2.899420
      3.23444      9.85867      0.11183         0.080801     -0.067208     -0.103486
      1.24003      6.21665      6.99659         0.003813     -0.030897      0.014479
     12.36188      2.31985      0.11369        -0.012524      0.019107     -0.015714
     10.42334     -1.32873      6.99784         0.115642      0.016861      0.045484
     10.55972      9.84364      0.11374        -0.032584     -0.034433     -0.036359
      8.57032      6.19899      6.98881        -0.004692     -0.004069      0.013723
     -1.49170      1.54501      6.76668        -0.163777      0.107225      0.088512
     -3.47620     -2.11073     13.64726        -0.023891      0.005442     -0.005753
     -3.31167      9.03035      6.76914        -0.159464     -0.131919      0.154957
     -5.28749      5.38005     13.64338         0.038805     -0.055721     -0.289329
      5.82602      1.51811      6.77419         0.179493      0.297690      0.149086
      3.84715     -2.12356     13.65953         0.010771      0.004214      0.042973
      4.02475      9.06722      6.75790         0.116920     -0.106125      0.029902
      2.03642      5.41282     13.63509         0.058848     -0.007044     -0.080047
      4.85720     -1.07438      2.12102         0.441602     -0.299684     -0.756992
      2.87506     -4.67242      8.96383        -0.024441     -0.178672      0.126557
      3.05756      6.45048      2.11345         0.025285     -0.015181     -0.035934
      1.08285      2.84487      8.98487        -0.159880      0.243491      0.158083
     12.18225     -1.07462      2.11371        -0.044387      0.014870     -0.044568
     10.19503     -4.74364      9.01256         0.034623     -0.050093      0.025392
     10.38265      6.44274      2.11708         0.002990     -0.031469     -0.015173
      8.40325      2.78037      9.01267        -0.000693      0.079472      0.073583
     -1.32466      4.93294      4.76461        -0.037039      0.006306     -0.010274
     -3.30621      1.29219     11.63554        -0.005741     -0.016753     -0.005333
     -3.09607     12.46971      4.77672        -0.750402      0.125089      0.045286
     -5.10218      8.82104     11.62290        -0.031528      0.004990     -0.025873
      5.99548      4.93375      4.77089         0.014410      0.092410      0.009518
      4.02356      1.29298     11.64155        -0.043725      0.072840      0.118895
      4.30039     12.48745      4.75214         0.819556     -0.343868     -0.412723
      2.22330      8.80902     11.64076         0.032689     -0.023146      0.017009
      3.69108     -0.16110      4.30143        -0.266072      2.062314     -2.652861
      1.74144     -3.92477     11.22135        -0.005929     -0.116087      0.201098
      1.92123      7.27358      4.34110         0.017719     -0.094953     -0.038736
     -0.06354      3.63175     11.21986        -0.008833      0.012956      0.039219
     11.04712     -0.25976      4.34143        -0.004924      0.067079     -0.098283
      9.04402     -3.89739     11.22268         0.017084     -0.029568      0.092096
      9.24577      7.26959      4.34094        -0.020461     -0.032984     -0.022100
      7.25323      3.61704     11.22332         0.005415      0.018080      0.018373
     -0.17660      4.11661      2.54094        -0.031958      0.053504     -0.070171
     -2.15980      0.47624      9.41381        -0.030448      0.021267      0.086713
     -2.02657     11.62395      2.52331        -0.430882     -0.094575     -0.698223
     -3.95939      7.96217      9.41867        -0.034255     -0.057950      0.037736
      7.13300      4.11025      2.54839         0.033215      0.089443     -0.059430
      5.16731      0.45405      9.42655         0.089424      0.113403      0.314900
      5.38849     11.62295      2.52760         0.097832     -0.057989     -0.166119
      3.35190      7.99720      9.40893         0.037052     -0.067633      0.097645
      3.66926      3.89698      1.74600        -0.001814      0.235442     -0.071500
      1.63431      0.26777      8.68527        -0.333509      0.620698      0.378498
      1.86307     11.40167      1.76207         0.107498     -0.231318     -0.235021
     -0.13926      7.78425      8.62043         0.002040     -0.206783      0.065002
     11.00112      3.88172      1.75816         0.001451      0.019999     -0.005791
      9.06684      0.23484      8.65278         0.089707      0.134825      0.113065
      9.19855     11.40682      1.74921        -0.062006     -0.065212     -0.064391
      7.20847      7.73922      8.64806        -0.002442     -0.047706      0.013936
     -0.12217     -0.01442      5.12741        -0.236315      0.281032     -0.003011
     -2.12464     -3.65646     11.98156        -0.030807      0.040311     -0.010058
     -1.93784      7.49034      5.11757        -0.031982     -0.294940      0.011898
     -3.90948      3.84782     11.99593        -0.004764     -0.076777     -0.069198
      7.20303     -0.02443      5.13060         0.443553      0.607199     -0.030194
      5.20202     -3.67472     12.00734         0.022781     -0.023901      0.068539
      5.38769      7.49580      5.12845         0.031906     -0.059000     -0.004168
      3.40385      3.85202     11.99680         0.000159      0.021133      0.002682
      1.31241      4.53887      4.73206        -0.044781      0.073564     -0.016373
     -0.67000      0.88922     11.60387        -0.023690      0.008264      0.029701
     -0.48619     11.95592      4.68249        -1.926703     -2.495318     -1.517592
     -2.46899      8.37735     11.61254        -0.017347     -0.035040     -0.021972
      8.63468      4.52894      4.72808         0.061469      0.083035      0.004203
      6.65894      0.87228     11.61163         0.063465      0.034022      0.092246
      6.90486     12.01884      4.71397         0.117943     -0.053700     -0.035672
      4.85648      8.39589     11.59290         0.004344     -0.005622      0.017199
      2.22011     -0.66430      2.12157        -0.425933     -0.097881     -0.686478
      0.23354     -4.33529      9.03688        -0.153618     -0.172899      0.052045
      0.42169      6.85672      2.15821        -0.027760     -0.064242     -0.049375
     -1.55717      3.21970      9.03225        -0.036689      0.044688      0.039890
      9.54732     -0.66394      2.15525         0.075913      0.033563     -0.056764
      7.56563     -4.29816      9.02162         0.132962     -0.081832      0.112784
      7.74571      6.85130      2.16096         0.006682      0.000158     -0.007202
      5.76624      3.19425      9.03359         0.099823      0.149598      0.112161
      1.16683      1.76422      6.58189        -0.190921      0.210113      0.016817
     -0.82057     -1.87845     13.44244        -0.031400      0.026993     -0.025304
     -0.66120      9.30352      6.55168        -0.033789     -0.264569      0.178012
     -2.62797      5.63146     13.45589        -0.045732     -0.067483     -0.275986
      8.48763      1.75470      6.58901         0.223651      0.145038      0.154652
      6.50438     -1.89261     13.45349         0.033743     -0.004427      0.050248
      6.68527      9.27174      6.58428         0.045958     -0.041310      0.049362
      4.69335      5.63743     13.44460        -0.067570     -0.006391     -0.080013
      2.37480      2.12441      0.28320        -0.138310      0.085598     -0.214041
      0.38901     -1.53141      7.20288        -0.688914      0.007219      0.023861
      0.57704      9.61974      0.30445        -0.035599     -0.073584     -0.121720
     -1.41530      5.97162      7.18626        -0.016180     -0.052949      0.015222
      9.70402      2.09803      0.31074         0.037076      0.013934      0.002995
      7.78084     -1.53763      7.19598         0.790554      0.143053      0.523145
      7.89987      9.62497      0.30485        -0.017246     -0.011072     -0.006290
      5.91279      5.96397      7.19193         0.037845      0.013864      0.036372
      3.85239     -1.57985      5.47807         0.027671      0.476242      0.010130
 -----------------------------------------------------------------------------------
    total drift:                               -0.025242     -0.093668     -0.085248


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2092.47778527 eV

  energy  without entropy=    -2092.47778527  energy(sigma->0) =    -2092.47778527



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


    POTLOK:  cpu time      2.9466: real time      2.9564


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


 writing wavefunctions
     LOOP+:  cpu time    634.4516: real time    647.9800
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.035   6.036   0.034   6.104
    2        0.034   6.037   0.033   6.104
    3        0.036   6.039   0.035   6.110
    4        0.034   6.037   0.033   6.104
    5        0.033   6.034   0.032   6.099
    6        0.033   6.034   0.032   6.099
    7        0.034   6.037   0.033   6.104
    8        0.033   6.034   0.032   6.099
    9        0.033   6.034   0.031   6.098
   10        0.034   6.034   0.032   6.100
   11        0.034   6.036   0.032   6.102
   12        0.034   6.036   0.032   6.102
   13        0.033   6.032   0.031   6.096
   14        0.036   6.038   0.035   6.108
   15        0.034   6.035   0.032   6.101
   16        0.033   6.034   0.032   6.099
   17        0.427   0.474   0.000   0.901
   18        0.424   0.468   0.000   0.892
   19        0.424   0.468   0.000   0.892
   20        0.425   0.470   0.000   0.895
   21        0.424   0.469   0.000   0.893
   22        0.424   0.469   0.000   0.893
   23        0.424   0.469   0.000   0.894
   24        0.424   0.468   0.000   0.892
   25        0.424   0.469   0.000   0.893
   26        0.425   0.470   0.000   0.896
   27        0.425   0.471   0.000   0.896
   28        0.424   0.469   0.000   0.893
   29        0.423   0.468   0.000   0.891
   30        0.424   0.467   0.000   0.891
   31        0.422   0.466   0.000   0.888
   32        0.665   1.028   0.000   1.693
   33        0.664   1.026   0.000   1.690
   34        0.664   1.026   0.000   1.690
   35        0.663   1.022   0.000   1.685
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.691
   38        0.665   1.027   0.000   1.692
   39        0.665   1.028   0.000   1.692
   40        0.664   1.028   0.000   1.693
   41        0.665   1.027   0.000   1.692
   42        0.665   1.028   0.000   1.693
   43        0.665   1.027   0.000   1.692
   44        0.673   1.039   0.000   1.712
   45        0.665   1.027   0.000   1.692
   46        0.664   1.026   0.000   1.691
   47        0.664   1.026   0.000   1.691
   48        0.669   1.036   0.000   1.705
   49        0.674   1.039   0.000   1.714
   50        0.666   1.028   0.000   1.694
   51        0.666   1.026   0.000   1.691
   52        0.666   1.027   0.000   1.693
   53        0.669   1.034   0.000   1.702
   54        0.666   1.027   0.000   1.693
   55        0.666   1.028   0.000   1.695
   56        0.666   1.028   0.000   1.694
   57        0.666   1.027   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.666   1.029   0.000   1.695
   60        0.665   1.026   0.000   1.692
   61        0.666   1.028   0.000   1.694
   62        0.666   1.027   0.000   1.693
   63        0.666   1.028   0.000   1.694
   64        0.674   1.035   0.000   1.709
   65        0.668   1.029   0.000   1.697
   66        0.667   1.027   0.000   1.694
   67        0.667   1.027   0.000   1.694
   68        0.668   1.027   0.000   1.695
   69        0.667   1.026   0.000   1.693
   70        0.667   1.026   0.000   1.694
   71        0.668   1.028   0.000   1.695
   72        0.667   1.027   0.000   1.695
   73        0.668   1.028   0.000   1.696
   74        0.674   1.035   0.000   1.710
   75        0.668   1.027   0.000   1.695
   76        0.667   1.026   0.000   1.693
   77        0.668   1.027   0.000   1.695
   78        0.668   1.030   0.000   1.698
   79        0.667   1.027   0.000   1.694
   80        1.558   3.704   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.256
   83        1.557   3.699   0.000   5.256
   84        1.562   3.642   0.000   5.204
   85        1.557   3.699   0.000   5.256
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.699   0.000   5.255
   89        1.556   3.700   0.000   5.256
   90        1.556   3.699   0.000   5.255
   91        1.557   3.696   0.000   5.253
   92        1.557   3.698   0.000   5.255
   93        1.557   3.698   0.000   5.255
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.561   3.734   0.000   5.294
   97        1.558   3.734   0.000   5.293
   98        1.558   3.730   0.000   5.288
   99        1.557   3.729   0.000   5.287
  100        1.557   3.730   0.000   5.287
  101        1.557   3.731   0.000   5.288
  102        1.557   3.730   0.000   5.287
  103        1.557   3.732   0.000   5.289
  104        1.557   3.731   0.000   5.288
  105        1.557   3.731   0.000   5.289
  106        1.558   3.731   0.000   5.288
  107        1.557   3.732   0.000   5.290
  108        1.557   3.729   0.000   5.286
  109        1.558   3.730   0.000   5.287
  110        1.557   3.730   0.000   5.287
  111        1.557   3.730   0.000   5.287
  112        1.558   3.708   0.000   5.266
  113        1.563   3.642   0.000   5.206
  114        1.557   3.703   0.000   5.260
  115        1.557   3.703   0.000   5.260
  116        1.557   3.703   0.000   5.260
  117        1.558   3.704   0.000   5.262
  118        1.558   3.704   0.000   5.261
  119        1.557   3.704   0.000   5.261
  120        1.557   3.704   0.000   5.262
  121        1.557   3.703   0.000   5.260
  122        1.557   3.706   0.000   5.263
  123        1.558   3.705   0.000   5.263
  124        1.558   3.700   0.000   5.258
  125        1.558   3.704   0.000   5.262
  126        1.557   3.702   0.000   5.260
  127        1.558   3.703   0.000   5.260
  128        1.557   3.743   0.000   5.300
  129        1.555   3.744   0.000   5.299
  130        1.556   3.749   0.000   5.305
  131        1.556   3.749   0.000   5.305
  132        1.556   3.748   0.000   5.304
  133        1.556   3.749   0.000   5.305
  134        1.556   3.747   0.000   5.303
  135        1.556   3.748   0.000   5.304
  136        1.556   3.748   0.000   5.304
  137        1.556   3.749   0.000   5.305
  138        1.555   3.752   0.000   5.307
  139        1.556   3.748   0.000   5.304
  140        1.556   3.747   0.000   5.303
  141        1.556   3.747   0.000   5.303
  142        1.557   3.752   0.000   5.310
  143        1.556   3.749   0.000   5.305
  144        1.563   3.634   0.000   5.197
  145        1.560   3.694   0.000   5.254
  146        1.559   3.687   0.000   5.247
  147        1.559   3.688   0.000   5.247
  148        1.559   3.687   0.000   5.246
  149        1.559   3.688   0.000   5.248
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.248
  152        1.559   3.688   0.000   5.247
  153        1.560   3.687   0.000   5.247
  154        1.559   3.692   0.000   5.251
  155        1.560   3.688   0.000   5.248
  156        1.559   3.687   0.000   5.246
  157        1.560   3.685   0.000   5.246
  158        1.559   3.688   0.000   5.247
  159        1.559   3.687   0.000   5.246
  160        1.562   3.725   0.000   5.288
  161        1.561   3.727   0.000   5.287
  162        1.562   3.722   0.000   5.284
  163        1.561   3.725   0.000   5.286
  164        1.561   3.725   0.000   5.286
  165        1.561   3.726   0.000   5.287
  166        1.561   3.725   0.000   5.286
  167        1.561   3.725   0.000   5.287
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.286
  170        1.562   3.725   0.000   5.287
  171        1.561   3.726   0.000   5.287
  172        1.561   3.725   0.000   5.286
  173        1.561   3.725   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.725   0.000   5.286
  176        1.560   3.695   0.000   5.254
  177        1.560   3.695   0.000   5.255
  178        1.564   3.636   0.000   5.200
  179        1.560   3.695   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.695   0.000   5.255
  182        1.560   3.695   0.000   5.255
  183        1.560   3.695   0.000   5.255
  184        1.559   3.697   0.000   5.256
  185        1.560   3.697   0.000   5.256
  186        1.560   3.695   0.000   5.255
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.254
  189        1.560   3.692   0.000   5.251
  190        1.560   3.695   0.000   5.255
  191        1.560   3.695   0.000   5.254
  192        1.559   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.293
  194        1.560   3.730   0.000   5.289
  195        1.559   3.734   0.000   5.293
  196        1.559   3.735   0.000   5.294
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.294
  199        1.560   3.735   0.000   5.295
  200        1.560   3.735   0.000   5.295
  201        1.559   3.739   0.000   5.298
  202        1.560   3.734   0.000   5.293
  203        1.559   3.735   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.563   3.737   0.000   5.299
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.392   0.610   6.239   7.242
--------------------------------------------------
tot        238.808 628.924   6.758 874.490



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   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   0.004   0.000   0.007
   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   0.005   0.000   0.008
   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   0.004   0.000   0.006
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.002   0.004   0.000   0.006
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.005   0.028   0.000   0.033
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.001   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.001   0.000   0.002
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.005   0.029   0.000   0.034
  114       -0.000   0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.001   0.000   0.001
  143       -0.000  -0.000   0.000  -0.000
  144        0.004   0.032   0.000   0.036
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.001   0.000   0.001
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.005   0.033   0.000   0.038
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.001   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.013   0.065   3.544   3.622
--------------------------------------------------
tot          0.046   0.212   3.544   3.802


 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):      661.040
                            User time (sec):      631.426
                          System time (sec):       29.614
                         Elapsed time (sec):      695.291
  
                   Maximum memory used (kb):     1661804.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1196803
                          Major page faults:          292
                 Voluntary context switches:       106165
