 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.09.16  10:37:48
 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 = 2
   EDIFFG = -0.01
   NSW = 0
   ISYM = 0
   ISMEAR = -2
   SIGMA = 0
   ISPIN = 2
   LWAVE = .True
   LCHARG = .True
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4
   MAGMOM = 86*0 0 120*0.0 5

 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: K  Al Si O  Fe
  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 2.95 176 2.97  96 2.99  89 3.01  86 3.02 192 3.06 124 3.09 140 3.31
                           108 3.40 160 3.44  64 3.66  18 3.67  33 3.68  29 3.74  46 3.77  60 3.80
   2  0.430  0.352  0.864-  97 2.87  88 2.96 177 2.98 145 3.00 193 3.02  87 3.03 125 3.06 141 3.34
                           109 3.40 161 3.46  65 3.61  32 3.62  19 3.68  28 3.70  61 3.77  47 3.80
   3  0.433  0.854  0.362- 178 2.94  84 2.95  98 2.99  91 2.99 146 3.00 126 3.04 194 3.07 142 3.37
                           110 3.39 162 3.44  66 3.65  35 3.67 208 3.68  31 3.70  62 3.76  44 3.77
   4  0.431  0.851  0.862- 147 2.94  99 2.95 179 2.97  90 2.99  85 3.01 127 3.03 195 3.05 143 3.33
                           111 3.38 163 3.48  67 3.60  34 3.65  17 3.65  30 3.71  63 3.75  45 3.79
   5  0.930  0.352  0.362- 100 2.97 180 2.98 148 2.98  93 2.98  82 3.04 196 3.05 120 3.06 136 3.35
                           104 3.39 164 3.45  68 3.63  37 3.65  22 3.68  25 3.71  56 3.77  42 3.80
   6  0.930  0.351  0.861- 149 2.96 101 2.96 181 2.97  92 2.99  83 3.03 197 3.06 121 3.06 137 3.32
                           105 3.40 165 3.44  69 3.61  36 3.66  23 3.67  24 3.72  57 3.77  43 3.79
   7  0.929  0.851  0.363- 182 2.92 150 2.94  95 2.97 102 2.98  80 3.04 198 3.04 122 3.06 106 3.37
                           138 3.41 166 3.48  70 3.61  39 3.65  20 3.66  27 3.71  58 3.76  40 3.84
   8  0.929  0.851  0.860- 151 2.96 103 2.96 183 2.97  94 2.98  81 3.03 199 3.06 123 3.08 139 3.34
                           107 3.38 167 3.41  71 3.61  38 3.66  21 3.67  26 3.71  59 3.79  41 3.80
   9  0.069  0.149  0.138- 152 2.96 184 2.98 104 2.98  81 2.99  94 3.04 116 3.05 200 3.05 132 3.33
                           100 3.39 168 3.46  72 3.63  41 3.66  26 3.69  21 3.71  52 3.76  38 3.80
  10  0.071  0.148  0.639- 185 2.96 105 2.96 153 2.99  80 3.01 117 3.02 201 3.04  95 3.04 133 3.35
                           101 3.36 169 3.42  73 3.62  40 3.67  27 3.68  20 3.72  53 3.73  39 3.81
  11  0.069  0.647  0.138- 186 2.97 154 2.97  83 2.98 106 2.99  92 3.01 202 3.05 118 3.05 134 3.32
                           102 3.39 170 3.45  74 3.61  43 3.66  24 3.66  23 3.71  54 3.77  36 3.78
  12  0.070  0.649  0.638- 155 2.94 187 2.97 107 2.97  82 2.99  93 3.00 203 3.05 119 3.06 135 3.35
                           103 3.39 171 3.44  75 3.61  42 3.66  25 3.66  22 3.71  55 3.77  37 3.79
  13  0.570  0.148  0.140- 188 2.97 156 2.97 108 2.97  85 2.99  90 3.04 204 3.05 112 3.08 128 3.33
                            96 3.41 172 3.44  76 3.62  45 3.66  30 3.68  17 3.72  48 3.80  34 3.80
  14  0.571  0.149  0.636-  84 2.90 113 2.91 157 2.95 189 2.97 109 3.00  91 3.02 205 3.07 129 3.34
                           173 3.51  97 3.58  77 3.62  44 3.63  31 3.66 208 3.68  35 3.79  49 3.81
  15  0.570  0.648  0.138- 158 2.94 110 2.97 190 2.97  87 2.98  88 3.02 206 3.04 114 3.07 130 3.34
                            98 3.39 174 3.47  78 3.60  47 3.65  28 3.67  19 3.72  50 3.78  32 3.79
  16  0.569  0.648  0.638- 111 2.96  86 2.97 159 2.98 191 2.98  89 3.04 207 3.05 115 3.07 131 3.29
                            99 3.39 175 3.44  79 3.61  46 3.65  29 3.69  18 3.71  33 3.78  51 3.79
  17  0.391  0.086  0.898- 145 1.74 112 1.74 179 1.74  85 1.75  65 3.05  75 3.13  45 3.20  48 3.23
                             4 3.65  13 3.72   2 4.29
  18  0.392  0.589  0.398- 115 1.74 146 1.75 176 1.75  86 1.76  66 3.06  72 3.13  46 3.20  51 3.24
                             1 3.67  16 3.71   3 4.28
  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 4.24
  20  0.893  0.086  0.397- 117 1.74 182 1.75 148 1.75  80 1.75  68 3.06  78 3.11  40 3.19  53 3.23
                             7 3.66  10 3.72   5 4.28
  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 3.24
                             8 3.67   9 3.71   6 4.27
  22  0.891  0.588  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.05  76 3.13  42 3.20  55 3.24
                             5 3.68  12 3.71   7 4.24
  23  0.891  0.587  0.897- 118 1.74 181 1.74 151 1.75  83 1.75  71 3.05  77 3.13  43 3.21  54 3.24
                             6 3.67  11 3.71   8 4.27
  24  0.109  0.413  0.103- 121 1.74 186 1.74 152 1.75  92 1.76  72 3.05  66 3.13  36 3.21  57 3.25
                            11 3.66   6 3.72   9 4.26
  25  0.109  0.414  0.603- 120 1.74 187 1.74 153 1.75  93 1.76  73 3.05  67 3.13  37 3.19  56 3.24
                            12 3.66   5 3.71  10 4.29
  26  0.107  0.911  0.101- 123 1.74 184 1.74 154 1.75  94 1.75  74 3.05  64 3.13  38 3.19  59 3.24
                             9 3.69   8 3.71  11 4.27
  27  0.108  0.911  0.603- 185 1.74 122 1.74 155 1.75  95 1.75  75 3.05  65 3.13  39 3.20  58 3.25
                            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 3.24
                            15 3.67   2 3.70  13 4.27
  29  0.609  0.412  0.603- 124 1.74 191 1.74 157 1.75  89 1.75  77 3.06  71 3.13  33 3.21  60 3.24
                            16 3.69   1 3.74  14 4.23
  30  0.609  0.912  0.103- 127 1.74 188 1.75 158 1.75  90 1.76  78 3.05  68 3.13  34 3.21  63 3.24
                            13 3.68   4 3.71  15 4.25
  31  0.608  0.914  0.603- 126 1.74 189 1.75 159 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  0.400  0.085-  88 1.59 130 1.61 160 1.63 193 1.63  48 2.98  57 3.08  28 3.20   2 3.62
                            15 3.79
  33  0.383  0.401  0.586-  89 1.59 131 1.61 161 1.63 192 1.63  49 3.00  56 3.08  29 3.21   1 3.68
                            16 3.78
  34  0.382  0.899  0.085-  90 1.59 128 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  0.903  0.585-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.99  58 3.07  31 3.21   3 3.67
                            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 3.21   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 2.99  60 3.08  25 3.19   5 3.65
                            12 3.79
  38  0.882  0.900  0.084-  94 1.60 132 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 3.65
                            10 3.81
  40  0.118  0.101  0.415-  80 1.59 138 1.61 168 1.62 201 1.63  56 2.98  49 3.10  20 3.19  10 3.67
                             7 3.84
  41  0.116  0.100  0.913-  81 1.59 139 1.61 169 1.63 200 1.63  57 2.99  48 3.08  21 3.20   9 3.66
                             8 3.80
  42  0.117  0.601  0.414-  82 1.60 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.20  12 3.66
                             5 3.80
  43  0.117  0.599  0.914-  83 1.59 137 1.61 171 1.63 202 1.63  59 2.98  50 3.08  23 3.21  11 3.66
                             6 3.79
  44  0.622  0.100  0.415-  84 1.59 142 1.61 205 1.63 172 1.63  60 2.99  53 3.08  14 3.63   3 3.77

  45  0.617  0.099  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 3.77
  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 3.80
  48  0.327  0.198  0.077- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.98  41 3.08  64 3.09  17 3.23
                            13 3.80   1 3.92   9 4.11
  49  0.327  0.201  0.584- 113 1.59  97 1.62 201 1.63 161 1.63  33 3.00  65 3.07  40 3.10  14 3.81
                             2 3.86  10 4.03
  50  0.327  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 3.92  11 4.11
  51  0.328  0.701  0.578- 115 1.59 203 1.63  99 1.63 163 1.63  35 2.99  42 3.08  67 3.10  18 3.24
                            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 3.24
                             9 3.76   5 3.91  13 4.11
  53  0.833  0.199  0.579- 117 1.59 205 1.62 101 1.63 165 1.63  37 2.99  44 3.08  69 3.10  20 3.23
                            10 3.73   6 3.90  14 4.13
  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 3.93  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 3.89  16 4.11
  56  0.173  0.303  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 3.77   9 3.93   1 4.11
  57  0.172  0.302  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.99  32 3.08  73 3.10  24 3.25
                             6 3.77  10 3.90   2 4.09
  58  0.172  0.803  0.422- 122 1.59 194 1.63 170 1.63 106 1.63  42 2.98  35 3.07  74 3.10  27 3.25
                             7 3.76  11 3.92   3 4.15
  59  0.172  0.800  0.921- 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 3.79  12 3.91   4 4.11
  60  0.673  0.302  0.423- 124 1.59 172 1.63 108 1.63 196 1.63  44 2.99  37 3.08  76 3.11  29 3.24
                             1 3.80  13 3.91   5 4.10
  61  0.672  0.302  0.922- 125 1.59 109 1.62 173 1.63 197 1.63  45 2.99  36 3.08  77 3.10  28 3.24
                             2 3.77  14 3.95   6 4.11
  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 3.76  15 3.92   7 4.09
  63  0.671  0.801  0.921- 127 1.59 199 1.62 111 1.63 175 1.63  47 2.99  38 3.08  79 3.10  30 3.24
                             4 3.75  16 3.90   8 4.11
  64  0.320  0.082  0.195- 184 1.59 144 1.61 128 1.63  96 1.64  48 3.09 208 3.13  26 3.13   1 3.66
                            13 3.98   9 4.03
  65  0.321  0.084  0.702- 185 1.59 145 1.60 129 1.63  97 1.64  17 3.05  49 3.07  27 3.13   2 3.61
                            10 4.00  14 4.07
  66  0.322  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 3.65
                            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 3.63
                             9 3.99  13 4.04
  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 3.61
                            10 3.99  14 4.05
  70  0.822  0.583  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.05  54 3.10  28 3.13   7 3.61
                            11 3.98  15 4.05
  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 3.61
                            12 4.00  16 4.06
  72  0.178  0.417  0.301- 176 1.60 152 1.60 136 1.63 104 1.64  24 3.05  56 3.10  18 3.13   9 3.63
                             5 4.00   1 4.04
  73  0.178  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.64  25 3.05  57 3.10  19 3.13  10 3.62
                             6 3.99   2 4.05
  74  0.174  0.915  0.299- 154 1.60 178 1.61 138 1.62 106 1.64  26 3.05  58 3.10  11 3.61   7 3.99
                             3 4.09
  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 4.06
  76  0.677  0.417  0.301- 180 1.60 156 1.60 140 1.63 108 1.64  28 3.06  60 3.11  22 3.13  13 3.62
                             1 3.97   5 4.05
  77  0.677  0.416  0.801- 181 1.60 157 1.60 141 1.63 109 1.64  29 3.06  61 3.10  23 3.13  14 3.62
                             2 4.00   6 4.04
  78  0.680  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 3.60
                             3 4.00   7 4.00
  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 3.61
                             4 3.99   8 4.04
  80  0.011  0.074  0.424-  40 1.59  20 1.75  10 3.01   7 3.04
  81  0.009  0.075  0.924-  41 1.59  21 1.75   9 2.99   8 3.03
  82  0.010  0.576  0.424-  42 1.60  22 1.75  12 2.99   5 3.04
  83  0.009  0.575  0.924-  43 1.59  23 1.75  11 2.98   6 3.03
  84  0.517  0.073  0.428-  44 1.59 208 1.89  14 2.90   3 2.95
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.99   4 3.01
  86  0.509  0.576  0.426-  46 1.60  18 1.76  16 2.97   1 3.02
  87  0.509  0.576  0.925-  47 1.60  19 1.75  15 2.98   2 3.03
  88  0.490  0.425  0.076-  32 1.59  28 1.76   2 2.96  15 3.02
  89  0.490  0.424  0.576-  33 1.59  29 1.75   1 3.01  16 3.04
  90  0.490  0.924  0.076-  34 1.59  30 1.76   4 2.99  13 3.04
  91  0.490  0.927  0.576-  35 1.60  31 1.76   3 2.99  14 3.02
  92  0.990  0.425  0.076-  36 1.60  24 1.76   6 2.99  11 3.01
  93  0.992  0.427  0.576-  37 1.60  25 1.76   5 2.98  12 3.00
  94  0.989  0.924  0.073-  38 1.60  26 1.75   8 2.98   9 3.04
  95  0.990  0.923  0.575-  39 1.59  27 1.75   7 2.97  10 3.04
  96  0.352  0.172  0.166-  48 1.62  64 1.64   1 2.99  13 3.41
  97  0.348  0.178  0.676-  49 1.62  65 1.64   2 2.87  14 3.58
  98  0.354  0.672  0.168-  50 1.62  66 1.64   3 2.99  15 3.39
  99  0.354  0.675  0.668-  51 1.63  67 1.65   4 2.95  16 3.39
 100  0.854  0.172  0.169-  52 1.63  68 1.65   5 2.97   9 3.39
 101  0.858  0.172  0.669-  53 1.63  69 1.65   6 2.96  10 3.36
 102  0.854  0.672  0.168-  54 1.63  70 1.65   7 2.98  11 3.39
 103  0.854  0.671  0.668-  55 1.62  71 1.64   8 2.96  12 3.39
 104  0.146  0.329  0.332-  56 1.62  72 1.64   9 2.98   5 3.39
 105  0.146  0.328  0.831-  57 1.62  73 1.64  10 2.96   6 3.40
 106  0.143  0.828  0.332-  58 1.63  74 1.64  11 2.99   7 3.37
 107  0.145  0.827  0.832-  59 1.62  75 1.64  12 2.97   8 3.38
 108  0.647  0.328  0.333-  60 1.63  76 1.64  13 2.97   1 3.40
 109  0.646  0.327  0.832-  61 1.62  77 1.64  14 3.00   2 3.40
 110  0.647  0.827  0.332-  62 1.63  78 1.65  15 2.97   3 3.39
 111  0.645  0.827  0.831-  63 1.63  79 1.65  16 2.96   4 3.38
 112  0.385  0.159  0.008-  48 1.58  17 1.74  13 3.08
 113  0.389  0.158  0.521-  49 1.59 208 1.85  14 2.91
 114  0.385  0.660  0.008-  50 1.59  19 1.74  15 3.07
 115  0.385  0.661  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  0.890  0.159  0.509-  53 1.59  20 1.74  10 3.02
 118  0.885  0.659  0.009-  54 1.59  23 1.74  11 3.05
 119  0.885  0.659  0.508-  55 1.59  22 1.74  12 3.06
 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  0.115  0.841  0.492-  58 1.59  27 1.74   7 3.06
 123  0.114  0.838  0.991-  59 1.59  26 1.74   8 3.08
 124  0.615  0.340  0.492-  60 1.59  29 1.74   1 3.09
 125  0.615  0.341  0.993-  61 1.59  28 1.74   2 3.06
 126  0.614  0.842  0.491-  62 1.59  31 1.74   3 3.04
 127  0.614  0.841  0.991-  63 1.59  30 1.74   4 3.03
 128  0.373  0.003  0.153-  34 1.61  64 1.63  13 3.33
 129  0.373  0.007  0.653-  35 1.61  65 1.63  14 3.34
 130  0.374  0.503  0.154-  32 1.61  66 1.63  15 3.34
 131  0.375  0.506  0.653-  33 1.61  67 1.63  16 3.29
 132  0.874  0.003  0.154-  38 1.61  68 1.63   9 3.33
 133  0.875  0.003  0.656-  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  0.656-  37 1.61  71 1.63  12 3.35
 136  0.126  0.498  0.345-  42 1.61  72 1.63   5 3.35
 137  0.125  0.496  0.846-  43 1.61  73 1.63   6 3.32
 138  0.128  0.999  0.345-  40 1.61  74 1.62   7 3.41
 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  0.632  0.998  0.345-  44 1.61  78 1.62   3 3.37
 143  0.626  0.997  0.846-  45 1.61  79 1.63   4 3.33
 144  0.370  0.138  0.312-  64 1.61 208 1.82   1 2.95
 145  0.373  0.135  0.817-  65 1.60  17 1.74   2 3.00
 146  0.373  0.637  0.315-  66 1.60  18 1.75   3 3.00
 147  0.374  0.638  0.815-  67 1.60  19 1.75   4 2.94
 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 2.94
 151  0.872  0.637  0.816-  71 1.60  23 1.75   8 2.96
 152  0.128  0.364  0.184-  72 1.60  24 1.75   9 2.96
 153  0.128  0.364  0.684-  73 1.60  25 1.75  10 2.99
 154  0.124  0.862  0.183-  74 1.60  26 1.75  11 2.97
 155  0.127  0.861  0.684-  75 1.60  27 1.75  12 2.94
 156  0.627  0.363  0.185-  76 1.60  28 1.75  13 2.97
 157  0.627  0.363  0.685-  77 1.60  29 1.75  14 2.95
 158  0.629  0.862  0.184-  78 1.60  30 1.75  15 2.94
 159  0.627  0.864  0.684-  79 1.60  31 1.75  16 2.98
 160  0.364  0.320  0.127-  32 1.63  48 1.63   1 3.44
 161  0.363  0.323  0.629-  33 1.63  49 1.63   2 3.46
 162  0.363  0.820  0.128-  34 1.63  50 1.63   3 3.44
 163  0.363  0.823  0.627-  35 1.63  51 1.63   4 3.48
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.45
 165  0.869  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 3.48
 167  0.864  0.820  0.629-  39 1.63  55 1.63   8 3.41
 168  0.137  0.181  0.372-  40 1.62  56 1.63   9 3.46
 169  0.135  0.180  0.871-  41 1.63  57 1.63  10 3.42
 170  0.136  0.681  0.372-  58 1.63  42 1.63  11 3.45
 171  0.136  0.678  0.871-  43 1.63  59 1.63  12 3.44
 172  0.638  0.180  0.373-  60 1.63  44 1.63  13 3.44
 173  0.635  0.179  0.873-  45 1.63  61 1.63  14 3.51
 174  0.636  0.680  0.373-  46 1.63  62 1.63  15 3.47
 175  0.636  0.679  0.872-  47 1.63  63 1.63  16 3.44
 176  0.298  0.469  0.344-  72 1.60  18 1.75   1 2.97
 177  0.298  0.469  0.843-  73 1.60  19 1.74   2 2.98
 178  0.296  0.963  0.340-  74 1.61 208 1.82   3 2.94
 179  0.298  0.966  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 1.74   6 2.97
 182  0.801  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  0.200  0.030  0.153-  64 1.59  26 1.74   9 2.98
 185  0.201  0.031  0.659-  65 1.59  27 1.74  10 2.96
 186  0.202  0.532  0.157-  66 1.60  24 1.74  11 2.97
 187  0.203  0.533  0.656-  67 1.60  25 1.74  12 2.97
 188  0.702  0.031  0.156-  68 1.60  30 1.75  13 2.97
 189  0.703  0.033  0.656-  69 1.60  31 1.75  14 2.97
 190  0.702  0.532  0.157-  70 1.60  28 1.74  15 2.97
 191  0.702  0.531  0.656-  71 1.60  29 1.74  16 2.98
 192  0.295  0.350  0.478-  56 1.63  33 1.63   1 3.06
 193  0.294  0.349  0.977-  57 1.63  32 1.63   2 3.02
 194  0.294  0.852  0.477-  58 1.63  35 1.63   3 3.07
 195  0.294  0.848  0.977-  59 1.63  34 1.63   4 3.05
 196  0.795  0.350  0.479-  60 1.63  37 1.63   5 3.05
 197  0.794  0.349  0.978-  61 1.63  36 1.63   6 3.06
 198  0.794  0.849  0.479-  62 1.63  39 1.63   7 3.04
 199  0.794  0.850  0.977-  63 1.62  38 1.63   8 3.06
 200  0.205  0.151  0.021-  48 1.62  41 1.63   9 3.05
 201  0.205  0.152  0.523-  49 1.63  40 1.63  10 3.04
 202  0.205  0.650  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 3.05
 204  0.705  0.150  0.023-  52 1.63  45 1.63  13 3.05
 205  0.711  0.151  0.522-  53 1.62  44 1.63  14 3.07
 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  0.391  0.089  0.399- 178 1.82 144 1.82 113 1.85  84 1.89  64 3.13   3 3.68  14 3.68   1 4.27



IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     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)
     0.430214374  0.352469109  0.360725126
     0.430448581  0.352367023  0.863847457
     0.432829522  0.854301206  0.361947231
     0.430972607  0.851397534  0.862277523
     0.930361170  0.351744264  0.362047529
     0.930162026  0.351496237  0.861445277
     0.929439839  0.850639595  0.362941301
     0.929410628  0.851056555  0.860321954
     0.069336753  0.148596785  0.137574941
     0.070770471  0.148078410  0.638997678
     0.068728031  0.647163040  0.137534237
     0.069934597  0.648500159  0.638097564
     0.570305402  0.148314124  0.139510738
     0.571072185  0.148776923  0.635905384
     0.569698659  0.648210045  0.137778010
     0.569268216  0.648409048  0.638420272
     0.391218037  0.085637636  0.897655260
     0.391505265  0.588912426  0.397565037
     0.391350228  0.588301163  0.896558127
     0.892689145  0.086329842  0.396558223
     0.890861970  0.087230580  0.896849525
     0.891297317  0.587712679  0.396984524
     0.890985809  0.587329101  0.897111836
     0.108756327  0.412656553  0.102888757
     0.109476587  0.413798649  0.603221230
     0.106589355  0.910569945  0.100854509
     0.107876891  0.911168276  0.603489382
     0.608624005  0.412477921  0.103695174
     0.608812090  0.411927571  0.603368124
     0.608945791  0.911532878  0.102855833
     0.608453659  0.913715265  0.602837091
     0.382718189  0.400396345  0.085103292
     0.382976055  0.401261682  0.585835990
     0.382458777  0.899254972  0.084741044
     0.382325980  0.902872335  0.584985251
     0.882733459  0.400008095  0.085437573
     0.884366471  0.400760369  0.586299195
     0.882149187  0.899873069  0.084450998
     0.882552601  0.899526931  0.586175768
     0.118212297  0.101120617  0.414793345
     0.116368588  0.099591842  0.913295506
     0.117231142  0.600542493  0.414386563
     0.116720460  0.599213075  0.914286073
     0.622343522  0.099576033  0.415444718
     0.617017400  0.099429238  0.915304585
     0.616939024  0.599858174  0.415405057
     0.617014227  0.599903251  0.914540586
     0.327034871  0.198401387  0.076696955
     0.326776174  0.200921116  0.584127018
     0.327257615  0.697974057  0.077780563
     0.327725370  0.700548444  0.578215411
     0.827859154  0.197989895  0.078416141
     0.832825470  0.198551590  0.579091708
     0.827676387  0.698176144  0.078159093
     0.827761319  0.697634611  0.578362381
     0.172740513  0.302974626  0.422135271
     0.172058841  0.301876495  0.921379183
     0.171751721  0.802511894  0.421858419
     0.171786152  0.800376344  0.921265954
     0.673026342  0.301677033  0.422819907
     0.671822890  0.301534978  0.922345717
     0.671976851  0.801802693  0.422138894
     0.671421930  0.801476340  0.921046796
     0.320060259  0.081877790  0.195310981
     0.320720899  0.084486395  0.701730768
     0.322393327  0.583695496  0.199348996
     0.323215644  0.585257675  0.699153838
     0.822404857  0.083104157  0.199395292
     0.823404215  0.083711229  0.699887846
     0.822353366  0.583444905  0.199488435
     0.822434784  0.582993740  0.699826334
     0.177845497  0.417405867  0.300647351
     0.177659591  0.416756137  0.800233919
     0.174420542  0.915122200  0.298550526
     0.176991628  0.915576196  0.800599636
     0.677498974  0.416619816  0.301399103
     0.677398684  0.416281466  0.801114698
     0.680449358  0.915288452  0.299759846
     0.677193715  0.916426331  0.800070978
     0.010618051  0.073962991  0.423566317
     0.009062737  0.074539537  0.923638607
     0.009670387  0.575517144  0.424244549
     0.009238735  0.574872929  0.924302221
     0.516977018  0.072874941  0.428000435
     0.509597566  0.073567049  0.925406302
     0.509441878  0.575603161  0.425542944
     0.509494174  0.575584808  0.924575446
     0.490479638  0.425285408  0.075673107
     0.490471800  0.424169704  0.575773666
     0.490449979  0.923726737  0.075850145
     0.490405000  0.927003268  0.576029006
     0.990302663  0.424854220  0.075501301
     0.991531583  0.427046318  0.575706967
     0.989115891  0.924095148  0.073341110
     0.989691625  0.923457998  0.575497374
     0.352275156  0.171666399  0.165901335
     0.347901049  0.178107393  0.676016421
     0.354022739  0.672232904  0.167710612
     0.354224550  0.674817835  0.668428614
     0.854064563  0.172430373  0.168626375
     0.857833750  0.172462190  0.669030411
     0.853686327  0.672408935  0.168215221
     0.854425029  0.671299432  0.667944419
     0.146266835  0.328691348  0.332130253
     0.146425793  0.327707309  0.831383646
     0.143323907  0.827882206  0.331531938
     0.144622115  0.827003320  0.831992186
     0.646660246  0.327824812  0.332936917
     0.645562389  0.327489500  0.832442359
     0.647227954  0.827186369  0.331711590
     0.645339852  0.827061694  0.830832257
     0.385231659  0.158743081  0.008069761
     0.389013055  0.158149352  0.521139893
     0.384726365  0.659505747  0.007700542
     0.385414011  0.661448708  0.508528473
     0.885110430  0.158293048  0.008479816
     0.890056077  0.158653386  0.509272917
     0.885196470  0.658568453  0.008540961
     0.885060838  0.658992447  0.508194844
     0.115289319  0.342136689  0.491928754
     0.114978294  0.341497030  0.991522285
     0.114624812  0.841092435  0.492177742
     0.113789607  0.838126912  0.990900866
     0.614733050  0.340012216  0.492122443
     0.614872888  0.341146414  0.992572702
     0.613976158  0.841651332  0.491254026
     0.613866938  0.840696257  0.990775460
     0.373378638  0.002681214  0.152564890
     0.373250631  0.006526943  0.652719572
     0.373788845  0.503274078  0.153851092
     0.375338824  0.505565361  0.653498002
     0.874336053  0.003228753  0.153843116
     0.874746960  0.002690242  0.655795760
     0.874090742  0.503206704  0.154265968
     0.874684335  0.502770137  0.656055813
     0.125844443  0.497564587  0.345231344
     0.125146456  0.495979932  0.845631736
     0.128218434  0.999128041  0.345499904
     0.125636002  0.996561301  0.844971459
     0.625395677  0.496539390  0.346613834
     0.625663675  0.496642980  0.846005252
     0.631605470  0.997885574  0.344584875
     0.625960424  0.996706574  0.846109620
     0.369846884  0.138129707  0.311880463
     0.372518457  0.135306640  0.817350415
     0.373178959  0.637214362  0.315465913
     0.373694893  0.637874134  0.815320435
     0.872687359  0.135864313  0.315544705
     0.872425415  0.137159308  0.816136445
     0.872915770  0.636980333  0.315663588
     0.872097497  0.636874052  0.816051595
     0.127722996  0.363638691  0.184419794
     0.127637006  0.364008745  0.684113865
     0.123820818  0.861810230  0.182739478
     0.126659080  0.861401511  0.684365182
     0.626751256  0.363342817  0.185211965
     0.627479991  0.363057166  0.684945931
     0.629443654  0.861514196  0.183518426
     0.626703656  0.864042176  0.683980736
     0.363767118  0.320457636  0.127277133
     0.362631998  0.322677294  0.629413428
     0.362956300  0.820093557  0.127716424
     0.362577677  0.822618027  0.627002571
     0.864099530  0.320083957  0.127765115
     0.868578315  0.320607392  0.628575620
     0.863937346  0.820242991  0.127105237
     0.863742637  0.819698450  0.628574000
     0.136679502  0.180911290  0.372472974
     0.135001343  0.179615038  0.871095501
     0.136353990  0.680535546  0.372161732
     0.136147737  0.678357226  0.871226963
     0.638200401  0.179816664  0.372983189
     0.635341720  0.179482169  0.873194877
     0.635783973  0.679716815  0.373096222
     0.635730445  0.679428490  0.871786350
     0.298271455  0.469284538  0.344097763
     0.298006599  0.468930048  0.843201801
     0.296005355  0.963187734  0.339701229
     0.297559737  0.966301236  0.843991400
     0.797906955  0.468307728  0.343726360
     0.797864386  0.467778871  0.843969591
     0.801071501  0.965676630  0.342765543
     0.797663048  0.967620669  0.842912871
     0.199911541  0.029709723  0.152907597
     0.200539189  0.030946277  0.658691244
     0.201914935  0.532304094  0.156684414
     0.202861220  0.533214222  0.656451043
     0.701975209  0.031264312  0.156348250
     0.702839879  0.032736090  0.656001868
     0.701953786  0.531961395  0.157053576
     0.701989769  0.531409631  0.656395650
     0.295088474  0.350296085  0.478085850
     0.294499455  0.349260030  0.977473650
     0.294206983  0.851585679  0.477089131
     0.294242137  0.848481415  0.977182547
     0.795389582  0.350222431  0.479308040
     0.794292465  0.349141518  0.978065040
     0.794173384  0.849362757  0.478931431
     0.793641928  0.849553435  0.977294012
     0.204797533  0.150987653  0.020751742
     0.205408440  0.151771127  0.522671046
     0.204873030  0.650030153  0.021878281
     0.205350265  0.651325142  0.521930000
     0.705482314  0.150211128  0.022682810
     0.711278534  0.150859830  0.522360295
     0.705303225  0.650661962  0.022039310
     0.705339402  0.650117001  0.522727880
     0.390695776  0.089321170  0.398907489

  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 =  K  Al Si O  Fe                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  27.24 28.75 29.89*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    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   =      0    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 =    1125.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -2;   SIGMA  =   0.00  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     =   1.176546  2.223350 18.834017  1.384261
  Thomas-Fermi vector in A             =   2.312908

 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
 WARNING: no broadening specified (might cause bad convergence)
 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)
 partial occupancies read from INCAR or WAVECAR (fixed during run)


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



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

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

 position of ions in fractional coordinates (direct lattice) 
   0.43021437  0.35246911  0.36072513
   0.43044858  0.35236702  0.86384746
   0.43282952  0.85430121  0.36194723
   0.43097261  0.85139753  0.86227752
   0.93036117  0.35174426  0.36204753
   0.93016203  0.35149624  0.86144528
   0.92943984  0.85063960  0.36294130
   0.92941063  0.85105656  0.86032195
   0.06933675  0.14859679  0.13757494
   0.07077047  0.14807841  0.63899768
   0.06872803  0.64716304  0.13753424
   0.06993460  0.64850016  0.63809756
   0.57030540  0.14831412  0.13951074
   0.57107218  0.14877692  0.63590538
   0.56969866  0.64821004  0.13777801
   0.56926822  0.64840905  0.63842027
   0.39121804  0.08563764  0.89765526
   0.39150527  0.58891243  0.39756504
   0.39135023  0.58830116  0.89655813
   0.89268914  0.08632984  0.39655822
   0.89086197  0.08723058  0.89684952
   0.89129732  0.58771268  0.39698452
   0.89098581  0.58732910  0.89711184
   0.10875633  0.41265655  0.10288876
   0.10947659  0.41379865  0.60322123
   0.10658936  0.91056994  0.10085451
   0.10787689  0.91116828  0.60348938
   0.60862401  0.41247792  0.10369517
   0.60881209  0.41192757  0.60336812
   0.60894579  0.91153288  0.10285583
   0.60845366  0.91371526  0.60283709
   0.38271819  0.40039634  0.08510329
   0.38297605  0.40126168  0.58583599
   0.38245878  0.89925497  0.08474104
   0.38232598  0.90287233  0.58498525
   0.88273346  0.40000810  0.08543757
   0.88436647  0.40076037  0.58629920
   0.88214919  0.89987307  0.08445100
   0.88255260  0.89952693  0.58617577
   0.11821230  0.10112062  0.41479335
   0.11636859  0.09959184  0.91329551
   0.11723114  0.60054249  0.41438656
   0.11672046  0.59921308  0.91428607
   0.62234352  0.09957603  0.41544472
   0.61701740  0.09942924  0.91530458
   0.61693902  0.59985817  0.41540506
   0.61701423  0.59990325  0.91454059
   0.32703487  0.19840139  0.07669696
   0.32677617  0.20092112  0.58412702
   0.32725762  0.69797406  0.07778056
   0.32772537  0.70054844  0.57821541
   0.82785915  0.19798990  0.07841614
   0.83282547  0.19855159  0.57909171
   0.82767639  0.69817614  0.07815909
   0.82776132  0.69763461  0.57836238
   0.17274051  0.30297463  0.42213527
   0.17205884  0.30187649  0.92137918
   0.17175172  0.80251189  0.42185842
   0.17178615  0.80037634  0.92126595
   0.67302634  0.30167703  0.42281991
   0.67182289  0.30153498  0.92234572
   0.67197685  0.80180269  0.42213889
   0.67142193  0.80147634  0.92104680
   0.32006026  0.08187779  0.19531098
   0.32072090  0.08448640  0.70173077
   0.32239333  0.58369550  0.19934900
   0.32321564  0.58525767  0.69915384
   0.82240486  0.08310416  0.19939529
   0.82340422  0.08371123  0.69988785
   0.82235337  0.58344490  0.19948843
   0.82243478  0.58299374  0.69982633
   0.17784550  0.41740587  0.30064735
   0.17765959  0.41675614  0.80023392
   0.17442054  0.91512220  0.29855053
   0.17699163  0.91557620  0.80059964
   0.67749897  0.41661982  0.30139910
   0.67739868  0.41628147  0.80111470
   0.68044936  0.91528845  0.29975985
   0.67719371  0.91642633  0.80007098
   0.01061805  0.07396299  0.42356632
   0.00906274  0.07453954  0.92363861
   0.00967039  0.57551714  0.42424455
   0.00923874  0.57487293  0.92430222
   0.51697702  0.07287494  0.42800043
   0.50959757  0.07356705  0.92540630
   0.50944188  0.57560316  0.42554294
   0.50949417  0.57558481  0.92457545
   0.49047964  0.42528541  0.07567311
   0.49047180  0.42416970  0.57577367
   0.49044998  0.92372674  0.07585014
   0.49040500  0.92700327  0.57602901
   0.99030266  0.42485422  0.07550130
   0.99153158  0.42704632  0.57570697
   0.98911589  0.92409515  0.07334111
   0.98969162  0.92345800  0.57549737
   0.35227516  0.17166640  0.16590133
   0.34790105  0.17810739  0.67601642
   0.35402274  0.67223290  0.16771061
   0.35422455  0.67481784  0.66842861
   0.85406456  0.17243037  0.16862638
   0.85783375  0.17246219  0.66903041
   0.85368633  0.67240893  0.16821522
   0.85442503  0.67129943  0.66794442
   0.14626684  0.32869135  0.33213025
   0.14642579  0.32770731  0.83138365
   0.14332391  0.82788221  0.33153194
   0.14462211  0.82700332  0.83199219
   0.64666025  0.32782481  0.33293692
   0.64556239  0.32748950  0.83244236
   0.64722795  0.82718637  0.33171159
   0.64533985  0.82706169  0.83083226
   0.38523166  0.15874308  0.00806976
   0.38901306  0.15814935  0.52113989
   0.38472636  0.65950575  0.00770054
   0.38541401  0.66144871  0.50852847
   0.88511043  0.15829305  0.00847982
   0.89005608  0.15865339  0.50927292
   0.88519647  0.65856845  0.00854096
   0.88506084  0.65899245  0.50819484
   0.11528932  0.34213669  0.49192875
   0.11497829  0.34149703  0.99152229
   0.11462481  0.84109244  0.49217774
   0.11378961  0.83812691  0.99090087
   0.61473305  0.34001222  0.49212244
   0.61487289  0.34114641  0.99257270
   0.61397616  0.84165133  0.49125403
   0.61386694  0.84069626  0.99077546
   0.37337864  0.00268121  0.15256489
   0.37325063  0.00652694  0.65271957
   0.37378885  0.50327408  0.15385109
   0.37533882  0.50556536  0.65349800
   0.87433605  0.00322875  0.15384312
   0.87474696  0.00269024  0.65579576
   0.87409074  0.50320670  0.15426597
   0.87468434  0.50277014  0.65605581
   0.12584444  0.49756459  0.34523134
   0.12514646  0.49597993  0.84563174
   0.12821843  0.99912804  0.34549990
   0.12563600  0.99656130  0.84497146
   0.62539568  0.49653939  0.34661383
   0.62566367  0.49664298  0.84600525
   0.63160547  0.99788557  0.34458487
   0.62596042  0.99670657  0.84610962
   0.36984688  0.13812971  0.31188046
   0.37251846  0.13530664  0.81735041
   0.37317896  0.63721436  0.31546591
   0.37369489  0.63787413  0.81532043
   0.87268736  0.13586431  0.31554470
   0.87242541  0.13715931  0.81613645
   0.87291577  0.63698033  0.31566359
   0.87209750  0.63687405  0.81605159
   0.12772300  0.36363869  0.18441979
   0.12763701  0.36400874  0.68411387
   0.12382082  0.86181023  0.18273948
   0.12665908  0.86140151  0.68436518
   0.62675126  0.36334282  0.18521197
   0.62747999  0.36305717  0.68494593
   0.62944365  0.86151420  0.18351843
   0.62670366  0.86404218  0.68398074
   0.36376712  0.32045764  0.12727713
   0.36263200  0.32267729  0.62941343
   0.36295630  0.82009356  0.12771642
   0.36257768  0.82261803  0.62700257
   0.86409953  0.32008396  0.12776512
   0.86857832  0.32060739  0.62857562
   0.86393735  0.82024299  0.12710524
   0.86374264  0.81969845  0.62857400
   0.13667950  0.18091129  0.37247297
   0.13500134  0.17961504  0.87109550
   0.13635399  0.68053555  0.37216173
   0.13614774  0.67835723  0.87122696
   0.63820040  0.17981666  0.37298319
   0.63534172  0.17948217  0.87319488
   0.63578397  0.67971682  0.37309622
   0.63573044  0.67942849  0.87178635
   0.29827145  0.46928454  0.34409776
   0.29800660  0.46893005  0.84320180
   0.29600535  0.96318773  0.33970123
   0.29755974  0.96630124  0.84399140
   0.79790696  0.46830773  0.34372636
   0.79786439  0.46777887  0.84396959
   0.80107150  0.96567663  0.34276554
   0.79766305  0.96762067  0.84291287
   0.19991154  0.02970972  0.15290760
   0.20053919  0.03094628  0.65869124
   0.20191494  0.53230409  0.15668441
   0.20286122  0.53321422  0.65645104
   0.70197521  0.03126431  0.15634825
   0.70283988  0.03273609  0.65600187
   0.70195379  0.53196140  0.15705358
   0.70198977  0.53140963  0.65639565
   0.29508847  0.35029609  0.47808585
   0.29449945  0.34926003  0.97747365
   0.29420698  0.85158568  0.47708913
   0.29424214  0.84848141  0.97718255
   0.79538958  0.35022243  0.47930804
   0.79429247  0.34914152  0.97806504
   0.79417338  0.84936276  0.47893143
   0.79364193  0.84955344  0.97729401
   0.20479753  0.15098765  0.02075174
   0.20540844  0.15177113  0.52267105
   0.20487303  0.65003015  0.02187828
   0.20535026  0.65132514  0.52193000
   0.70548231  0.15021113  0.02268281
   0.71127853  0.15085983  0.52236030
   0.70530323  0.65066196  0.02203931
   0.70533940  0.65011700  0.52272788
   0.39069578  0.08932117  0.39890749

 position of ions in cartesian coordinates  (Angst):
   3.60175400  2.66589200  4.96275753
   1.60876863 -1.00946341 11.88457682
   1.82775627 10.20279532  4.97957092
  -0.17469370  6.50570128 11.86297810
  10.92655807  2.64533659  4.98095079
   8.94253156 -1.00501622 11.85152829
   9.11262936 10.14047856  4.99324705
   7.13670280  6.51485378 11.83607391
  -0.06538621  1.22980611  1.89271838
  -2.03255337 -2.43939836  8.79115511
  -1.86984103  8.72682349  1.89215838
  -3.84360826  5.09179470  8.77877159
   7.26743142  1.21142059  1.91935054
   5.30691477 -2.40631506  8.74861219
   5.46493179  8.74078679  1.89551214
   3.47096734  5.08806828  8.78321132
   1.86052816 -5.26702118 12.34969533
   2.03682968  5.95217896  5.46959093
   0.05636364  2.29931916 12.33460126
  11.19362503 -1.59758117  5.45573947
   9.17806308 -5.23718527 12.33861024
   9.36569926  5.93837782  5.46160440
   7.37761930  2.28065948 12.34221905
  -0.30127501  5.45363595  1.41551535
  -2.28054827  1.81736042  8.29895254
  -2.11829571 12.95539346  1.38752872
  -4.09643730  9.29412935  8.30264170
   7.01952035  5.44506146  1.42660981
   5.04116365  1.78815321  8.30097347
   5.23010747 12.95525891  1.41506239
   3.23071901  9.33719035  8.29366766
   3.82717032  5.39915484  1.17082779
   1.84053112  1.75579535  8.05977118
   2.02805619 12.90291642  1.16584408
   0.02772023  9.30450489  8.04806694
  11.15275678  5.39087597  1.17542674
   9.18615983  1.74487497  8.06614382
   9.34773651 12.91432840  1.16185370
   7.36365574  9.24550834  8.06444574
  -0.27855521 -1.50833246  5.70661329
  -2.27850824 -5.17140369 12.56486955
  -2.09009520  6.00422363  5.70101689
  -4.07678244  2.33394655 12.57849749
   7.11023873 -1.53631403  5.71557470
   5.04890035 -5.18851907 12.59250990
   5.22933871  5.98649675  5.71502905
   3.24931656  2.34246596 12.58199901
   3.77227040  2.42322947  1.05517571
   1.74552419 -1.24415811  8.03625960
   1.97191008  9.92717009  1.07008369
  -0.01662756  6.31168373  7.95492932
  11.10429670  2.40448849  1.07882780
   9.18795940 -1.24301958  7.96698518
   9.30110622  9.92744474  1.07529140
   7.31910171  6.26679654  7.95695130
  -0.23584612  1.47324591  5.80762149
  -2.22326955 -2.18876623 12.67608256
  -2.04842928  8.98658833  5.80381264
  -4.02227428  5.30778222 12.67452478
   7.09558890  1.44873533  5.81704052
   5.09595877 -2.20095914 12.68937987
   5.28160127  8.97387635  5.80767133
   3.29458863  5.32592268 12.67150967
   3.61902060 -0.19500889  2.68703501
   1.60943267 -3.85368301  9.65421980
   1.82976632  7.32111614  2.74258892
  -0.14743071  3.69500998  9.61876710
  10.95803461 -0.20639236  2.74322583
   8.98414197 -3.85188173  9.62886538
   9.15482110  7.31632992  2.74450727
   7.17190538  3.65605761  9.62801912
  -0.09104549  4.08100773  4.13622394
  -2.07418062  0.42323593 11.00939918
  -1.92553828 11.58025909  4.10737641
  -3.88203048  7.92110193 11.01443061
   7.22901639  4.06369891  4.14656634
   5.24550202  0.40966702 11.02151670
   5.48268012 11.57392844  4.12401390
   3.44525745  7.93774532 11.00715749
  -1.79187730 -1.98075028  5.82730943
  -3.80141948 -5.62362987 12.70716710
  -3.61491269  5.55594511  5.83664036
  -5.60353771  1.89481620 12.71629691
   5.61289713 -2.02948891  5.88831281
   3.52819418 -5.65116052 12.73148657
   3.70156772  5.54775757  5.85450333
   1.72184731  1.90352531 12.72005587
   5.35372111  5.84226028  1.04108989
   3.37283318  2.17372865  7.92133648
   3.55733569 13.33580924  1.04352552
   1.55977323  9.73274994  7.92484936
  12.67865427  5.83703122  1.03872624
  10.70355462  2.21747005  7.92041885
  10.87171249 13.35966996  1.00900692
   8.88949195  9.68332328  7.91753532
   3.88431434  1.36985315  2.28242515
   1.77249537 -2.25817825  9.30044885
   2.09983424  8.88343878  2.30731669
   0.10623861  5.26604336  9.19605787
  11.22225453  1.36144234  2.31991551
   9.29136473 -2.29205052  9.20433723
   9.41755996  8.88240100  2.31425895
   7.44906079  5.21667429  9.18939646
  -0.35911489  2.51715729  4.56935710
  -2.33467118 -1.14320851 11.43794860
  -2.19780381 10.02763824  4.56112564
  -4.16183789  6.36004109 11.44632072
   6.97185942  2.49823728  4.58045496
   4.97455320 -1.15421438 11.45251409
   5.18647703 10.01586342  4.56359725
   3.17836171  6.36938867 11.43036274
   5.04009209  2.32802372  0.11102156
   3.06136519 -1.42736356  7.16969998
   3.23054549  9.86046640  0.10594195
   1.24594355  6.23261525  6.99619551
  12.36360056  2.31826254  0.11666299
  10.44721921 -1.33313148  7.00643737
  10.56276430  9.84023595  0.11750421
   8.57623131  6.19811772  6.99160553
  -1.49558584  1.55247356  6.76782113
  -3.48061794 -2.10519765 13.64109216
  -3.30341050  9.05323221  6.77124664
  -5.28429056  5.36694376 13.63254283
   5.82843862  1.51911448  6.77048584
   3.84022282 -2.11813990 13.65554350
   4.01403044  9.06838111  6.75853841
   2.03337708  5.40649357 13.63081754
   4.85506018 -1.07371901  2.09894599
   2.85432718 -4.66804297  8.97993718
   3.05296777  6.44408246  2.11664121
   1.08443217  2.83009276  8.99064660
  12.18733283 -1.07481957  2.11653148
  10.20315034 -4.74819620  9.02225853
  10.38127791  6.44003996  2.12234895
   8.40005081  2.76938496  9.02583627
  -1.31854510  4.96076475  4.74959831
  -3.30904506  1.28299231 11.63396992
  -3.09132393 12.50059141  4.75329310
  -5.10220855  8.81483420 11.62488601
   5.99837694  4.93525432  4.76861823
   4.01995304  1.29023483 11.63910865
   4.29169577 12.48859058  4.74070437
   2.22279513  8.80870772 11.64054451
   3.68318054 -0.20036895  4.29076602
   1.72638703 -3.93378098 11.24488324
   1.92020213  7.27796504  4.34009367
  -0.05843055  3.63792702 11.21695534
  11.04370295 -0.26118913  4.34117766
   9.04846014 -3.89705879 11.22818179
   9.24169570  7.27300262  4.34281322
   7.24415794  3.61755028 11.22701444
  -0.17043259  4.12123300  2.53719704
  -2.15620352  0.47801024  9.41185127
  -2.01520953 11.62428773  2.51407971
  -3.96299978  7.95525003  9.41530882
   7.13854362  4.11099960  2.54809551
   5.16691221  0.45762599  9.42329861
   5.39043410 11.61414848  2.52479627
   3.35495919  7.99776378  9.41001972
   3.67006440  3.88919670  1.75104395
   1.65256867  0.25595239  8.65929763
   1.85689111 11.39879323  1.75708760
  -0.13930772  7.79094415  8.62612971
  10.99963468  3.88001458  1.75775748
   9.07575704  0.23094589  8.64777130
   9.19844252 11.40550311  1.74867905
   7.20732955  7.73556912  8.64774902
  -0.12742346  0.00046971  5.12438121
  -2.12626629 -3.65998409 11.98429342
  -1.93046600  7.51537126  5.12009922
  -3.90632458  3.83842155 11.98610204
   7.22206728 -0.01971531  5.13140061
   5.19615808 -3.67731171 12.01317607
   5.38571403  7.49623669  5.13295568
   3.40677441  3.85044501 11.99379794
   1.31396687  4.54380762  4.73400283
  -0.66947322  0.89399865 11.60053954
  -0.48068709 12.00251509  4.67351651
  -2.47054768  8.36698344 11.61140262
   8.63891002  4.53183176  4.72889316
   6.65483336  0.87108247 11.61110259
   6.89770004 12.01756377  4.71567450
   4.85578516  8.39469863 11.59656452
   2.21495685 -0.66980573  2.10366085
   0.21235201 -4.34446566  9.06209381
   0.41911198  6.85990494  2.15562127
  -1.55376869  3.22427321  9.03127373
   9.55122743 -0.67155386  2.15099642
   7.57557667 -4.29791509  9.02509410
   7.74474141  6.85205630  2.16070010
   5.76547459  3.19754287  9.03051165
   1.16412807  1.77624427  6.57737424
  -0.82273260 -1.88588513 13.44781488
  -0.65033747  9.32119215  6.56366165
  -2.62340496  5.62281157 13.44380997
   8.48924520  1.76621229  6.59418879
   6.49760570 -1.89198550 13.45595106
   6.67515600  9.27431450  6.58900752
   4.68878919  5.63811714 13.44534348
   2.37422797  2.11880443  0.28549679
   0.38834649 -1.53445065  7.19076516
   0.57344952  9.61445964  0.30099540
  -1.40882063  5.98253317  7.18057005
   9.70468431  2.09302743  0.31206389
   7.80415339 -1.54588432  7.18648994
   7.90212850  9.62278403  0.30321079
   5.91749606  5.95854073  7.19154707
   3.81903228 -1.56975633  5.48806003



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


 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   227172. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      59829. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes

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

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1125.0000000 magnetization       5.0000000
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator         4706
 Maximum index for augmentation-charges          797 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0126: real time      0.0126


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




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


    POTLOK:  cpu time      0.1203: real time      0.1221
    SETDIJ:  cpu time      0.9462: real time      0.9492
    TRIAL :  cpu time      6.4949: real time      6.5371
    CORREC:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      7.5803: real time      7.6275

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1616559E+05  (-0.5517532E+05)
 number of electron    1125.0000000 magnetization       5.0000000
 augmentation part     1125.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.96587834
  -Hartree energ DENC   =    -23893.62769438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2942.29907155
  PAW double counting   =     55548.06709411   -77555.97011366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1418.17438388
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -16165.59418552 eV

  energy without entropy =   -16165.59418552  energy(sigma->0) =   -16165.59418552
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      9.4023: real time      9.4413
    CORREC:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      9.4034: real time      9.4426

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.9506950E+04  (-0.9159271E+04)
 number of electron    1125.0000000 magnetization       5.0000000
 augmentation part     1125.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.96587834
  -Hartree energ DENC   =    -23893.62769438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2942.29907155
  PAW double counting   =     55548.06709411   -77555.97011366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10925.12472175
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -25672.54452339 eV

  energy without entropy =   -25672.54452339  energy(sigma->0) =   -25672.54452339
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      7.8683: real time      7.9005
    CORREC:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      7.8689: real time      7.9011

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.8187303E+03  (-0.8145382E+03)
 number of electron    1125.0000000 magnetization       5.0000000
 augmentation part     1125.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.96587834
  -Hartree energ DENC   =    -23893.62769438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2942.29907155
  PAW double counting   =     55548.06709411   -77555.97011366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11743.85502745
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26491.27482909 eV

  energy without entropy =   -26491.27482909  energy(sigma->0) =   -26491.27482909
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      8.3280: real time      8.3620
    CORREC:  cpu time      0.0001: real time      0.0000
    --------------------------------------------
      LOOP:  cpu time      8.3286: real time      8.3626

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1364715E+02  (-0.1361734E+02)
 number of electron    1125.0000000 magnetization       5.0000000
 augmentation part     1125.0000000 magnetization       5.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.96587834
  -Hartree energ DENC   =    -23893.62769438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2942.29907155
  PAW double counting   =     55548.06709411   -77555.97011366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11757.50217543
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26504.92197706 eV

  energy without entropy =   -26504.92197706  energy(sigma->0) =   -26504.92197706
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2181: real time      0.2189
    SETDIJ:  cpu time      2.6247: real time      2.6348
    TRIAL :  cpu time     93.3018: real time     93.7439
    CORREC:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2508: real time      0.2519
    --------------------------------------------
      LOOP:  cpu time     96.3961: real time     96.8501

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.2410199E+05  (-0.2925575E+02)
 number of electron    1125.0000009 magnetization       5.0000003
 augmentation part      163.4665370 magnetization       3.4650102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.96587834
  -Hartree energ DENC   =    -23893.62769438
  -exchange      EXHF   =      5196.22088410
  -V(xc)+E(xc)   XCENC  =      1839.87495851
  PAW double counting   =     56511.33215812   -55618.98873514
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -14649.55233295
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2402.92892098 eV

  energy without entropy =    -2402.92892098  energy(sigma->0) =    -2402.92892098
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2271: real time      0.2281
    SETDIJ:  cpu time      2.6863: real time      2.6953
    TRIAL :  cpu time     85.7340: real time     86.1690
    CORREC:  cpu time    398.6463: real time    400.6201
    CHARGE:  cpu time      0.2553: real time      0.2563
    --------------------------------------------
      LOOP:  cpu time    487.5501: real time    489.9823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7825896E+03  (-0.7262478E+05)
