 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.08.31  18:06:07
 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:
   AEXX = 0.385000
   ENCUT = 520.000000
   HFSCREEN = 0.200000
   SIGMA = 0.050000
   EDIFF = 1.00e-06
   ALGO = All
   PREC = Normal
   PRECFOCK = Fast
   IBRION = -1
   ICHARG = 1
   ISIF = 2
   ISMEAR = 0
   ISPIN = 2
   ISTART = 1
   ISYM = 0
   KPAR = 1
   NELM = 100
   NSW = 0
   NUPDOWN = 3
   MAGMOM = 86*0.0000 1*-1.0000 120*0.0000 1*4.0000
   LCHARG = .TRUE.
   LHFCALC = .TRUE.
   LWAVE = .TRUE.
   LREAL = .FALSE.

 POTCAR:    PAW K_pv 22Nov2003                    
 POTCAR:    PAW Al 17Apr2000                      
 POTCAR:    PAW Si 02Apr1999                      
 POTCAR:    PAW O 22Mar2012                       
 POTCAR:    PAW Fe 03Mar1998                      
 -----------------------------------------------------------------------------
|                                                                             |
|           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 K_pv 22Nov2003                    
   VRHFIN =K:  p6s1                                                                                 
   LEXCH  = CA                                                                                      
   EATOM  =   451.4791 eV,   33.1828 Ry                                                             
                                                                                                    
   TITEL  = PAW K_pv 22Nov2003                                                                      
   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  =    3.000    outmost cutoff radius                                                       
   RWIGS  =    4.300; RWIGS  =    2.275    wigner-seitz radius (au A)                               
   ENMAX  =  116.596; ENMIN  =   87.447 eV                                                          
   RCLOC  =    2.806    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.424                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    3.071    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    3.064    radius for radial grids                                                     
   RDEPT  =    2.426    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -3504.5031   2.0000                                                             
     2  0  0.50      -351.7660   2.0000                                                             
     2  1  1.50      -279.8441   6.0000                                                             
     3  0  0.50       -35.1349   2.0000                                                             
     3  1  1.50       -18.8344   6.0000                                                             
     4  0  0.50        -2.4291   1.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -18.8344179     23  3.000                                                                 
     1    -20.4087390     23  3.000                                                                 
     0     -2.4291394     23  3.000                                                                 
     0     13.6058260     23  3.000                                                                 
     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 Al 17Apr2000                      
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = CA                                                                                      
   EATOM  =    53.7930 eV,    3.9537 Ry                                                             
                                                                                                    
   TITEL  = PAW Al 17Apr2000                                                                        
   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  =  240.957; ENMIN  =  180.718 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  =    1.871    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1502.2303   2.0000                                                             
     2  0  0.50      -107.3893   2.0000                                                             
     2  1  1.50       -69.6946   6.0000                                                             
     3  0  0.50        -7.8312   2.0000                                                             
     3  1  1.50        -2.7901   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.8312058     23  1.900                                                                 
     0     -3.5156079     23  1.900                                                                 
     1     -2.7900872     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 Si 02Apr1999                      
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = CA                                                                                      
   EATOM  =   103.4324 eV,    7.6021 Ry                                                             
                                                                                                    
   TITEL  = PAW Si 02Apr1999                                                                        
   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  =  245.704; ENMIN  =  184.278 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     -1775.8314   2.0000                                                             
     2  0  0.50      -138.5880   2.0000                                                             
     2  1  1.50       -95.5692   6.0000                                                             
     3  0  0.50       -10.8763   2.0000                                                             
     3  1  0.50        -4.1699   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8763219     23  1.900                                                                 
     0     -7.7512337     23  1.900                                                                 
     1     -4.1698617     23  1.900                                                                 
     1      2.3141648     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 O 22Mar2012                       
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = CA                                                                                      
   EATOM  =   431.4380 eV,   31.7098 Ry                                                             
                                                                                                    
   TITEL  = PAW O 22Mar2012                                                                         
   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      -510.4605   2.0000                                                             
     2  0  0.50       -23.7367   2.0000                                                             
     2  1  0.50        -9.1995   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.7366993     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.1994509     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 Fe 03Mar1998                      
   VRHFIN =Fe:  d7 s1                                                                               
   LEXCH  = CA                                                                                      
   EATOM  =   597.3608 eV,   43.9048 Ry                                                             
                                                                                                    
   TITEL  = PAW Fe 03Mar1998                                                                        
   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  =  267.969; ENMIN  =  200.977 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     -6959.8071   2.0000                                                             
     2  0  0.50      -811.1996   2.0000                                                             
     2  1  1.50      -692.1696   6.0000                                                             
     3  0  0.50       -88.7875   2.0000                                                             
     3  1  1.50       -55.4703   6.0000                                                             
     3  2  2.50        -4.0733   7.0000                                                             
     4  0  0.50        -4.4654   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     -4.0732951     23  2.300                                                                 
     2     -5.4338777     23  2.300                                                                 
     0     -4.4654423     23  2.300                                                                 
     0      6.8656597     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     18.0064603     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

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW K_pv 22Nov2003                    :
 energy of atom  1       EATOM= -451.4791
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW Al 17Apr2000                      :
 energy of atom  2       EATOM=  -53.7930
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
  PAW Si 02Apr1999                      :
 energy of atom  3       EATOM= -103.4324
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW O 22Mar2012                       :
 energy of atom  4       EATOM= -431.4380
 kinetic energy error for atom=    0.0204 (will be added to EATOM!!)
  PAW Fe 03Mar1998                      :
 energy of atom  5       EATOM= -597.3608
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)


 POSCAR:  K Al Si  O Fe
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        2
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.431  0.352  0.363- 144 2.96  89 2.99 176 3.00  96 3.02 192 3.04  86 3.04 124 3.06 140 3.35
                           108 3.39 160 3.51  33 3.65  64 3.66  18 3.69  29 3.71  60 3.77  46 3.80
   2  0.431  0.356  0.866-  87 2.83  88 2.94  97 2.97 177 2.99 193 3.00 145 3.07 125 3.08 109 3.44
                           141 3.45 161 3.51  32 3.59  19 3.68  65 3.69  28 3.69  61 3.80  47 3.81
   3  0.432  0.852  0.365-  91 2.95 146 2.97 126 3.02 194 3.02  98 3.04  84 3.07 178 3.08 110 3.39
                           142 3.42 162 3.52  35 3.61  66 3.65  31 3.67 208 3.71  62 3.74  44 3.86
   4  0.430  0.850  0.864- 147 2.94  90 2.95 179 2.98 195 3.00  99 3.02 127 3.04  85 3.04 143 3.38
                           111 3.40 163 3.53  34 3.60  67 3.63  17 3.66  30 3.69  63 3.75  45 3.82
   5  0.929  0.351  0.363-  93 2.95 148 2.97 180 2.99 100 3.01 196 3.03 120 3.06  82 3.07 136 3.39
                           104 3.41 164 3.50  37 3.62  68 3.63  25 3.69  22 3.69  56 3.78  42 3.84
   6  0.930  0.350  0.864- 181 2.94  92 2.95 149 2.95 101 3.00 197 3.02  83 3.05 121 3.06 137 3.36
                           105 3.38 165 3.50  36 3.61  69 3.62  23 3.68  24 3.69  57 3.76  43 3.82
   7  0.929  0.850  0.365-  95 2.95 150 2.95 182 2.96 102 3.02 198 3.02 122 3.05  80 3.08 138 3.36
                           106 3.38 166 3.52  39 3.61  70 3.63  20 3.69  27 3.69  58 3.76  40 3.84
   8  0.929  0.850  0.862-  94 2.94 151 2.97 183 2.98 103 3.00 199 3.04  81 3.05 123 3.08 139 3.39
                           107 3.39 167 3.48  71 3.62  38 3.62  21 3.68  26 3.69  59 3.78  41 3.82
   9  0.071  0.150  0.135- 152 2.95  81 2.96 184 3.00 200 3.01 104 3.02 116 3.03  94 3.06 132 3.41
                           100 3.41 168 3.53  41 3.61  72 3.63  21 3.68  26 3.70  52 3.76  38 3.84
  10  0.070  0.148  0.636-  80 2.94 185 2.97 153 2.98 105 3.01 117 3.02 201 3.04  95 3.06 101 3.37
                           133 3.37 169 3.48  73 3.62  40 3.62  27 3.68  20 3.69  53 3.72  39 3.82
  11  0.070  0.648  0.136-  83 2.95 154 2.96 186 2.98 202 2.99 118 3.01 106 3.02  92 3.05 102 3.37
                           134 3.38 170 3.51  43 3.61  74 3.62  24 3.68  23 3.68  54 3.71  36 3.82
  12  0.070  0.650  0.635- 155 2.93  82 2.95 187 3.00 107 3.01 203 3.01  93 3.03 119 3.05 135 3.39
                           103 3.41 171 3.52  42 3.61  75 3.61  22 3.68  25 3.68  55 3.77  37 3.81
  13  0.571  0.150  0.137-  85 2.95 156 2.97 188 2.99 108 3.01 204 3.02 112 3.06  90 3.09 128 3.37
                            96 3.43 172 3.49  45 3.61  76 3.62  17 3.68  30 3.70  48 3.79  34 3.84
  14  0.571  0.150  0.634-  84 2.85 113 2.88 157 2.92 189 2.99 109 3.04 205 3.04  91 3.05 129 3.41
                           173 3.56  97 3.57  44 3.60  77 3.61 208 3.64  31 3.67  49 3.78  35 3.83
  15  0.570  0.647  0.131-  87 2.77 158 2.97 190 2.99 206 3.02  88 3.05 110 3.09 114 3.11 130 3.41
                            98 3.45  47 3.59 174 3.59  28 3.66  78 3.67  19 3.71  50 3.81  32 3.83
  16  0.570  0.650  0.636-  86 2.95 159 2.97 191 3.01 207 3.01 111 3.01 115 3.07  89 3.09 131 3.37
                            99 3.40 175 3.52  46 3.61  79 3.63  18 3.69  29 3.71  51 3.78  33 3.84
  17  0.391  0.085  0.898- 145 1.73 112 1.73 179 1.74  85 1.75  65 3.05  75 3.12  45 3.20  48 3.23
                             4 3.66  13 3.68   2 4.34
  18  0.391  0.588  0.396- 115 1.74 176 1.74 146 1.74  86 1.75  66 3.06  72 3.12  46 3.20  51 3.24
                             1 3.69  16 3.69   3 4.23
  19  0.383  0.587  0.894- 177 1.72 114 1.72 147 1.73  87 1.95  67 3.04  73 3.09  50 3.22   2 3.68
                            15 3.71   4 4.20
  20  0.892  0.087  0.397- 117 1.74 182 1.74  80 1.74 148 1.74  68 3.06  78 3.11  40 3.18  53 3.23
                             7 3.69  10 3.69   5 4.24
  21  0.891  0.087  0.896- 183 1.74 116 1.74 149 1.74  81 1.75  69 3.05  79 3.12  41 3.20  52 3.24
                             8 3.68   9 3.68   6 4.23
  22  0.891  0.588  0.397- 180 1.74 119 1.74 150 1.74  82 1.75  70 3.05  76 3.12  42 3.20  55 3.24
                            12 3.68   5 3.69   7 4.21
  23  0.892  0.586  0.896- 118 1.74 181 1.74  83 1.74 151 1.74  71 3.05  77 3.10  43 3.18  54 3.23
                             6 3.68  11 3.68   8 4.25
  24  0.109  0.413  0.104- 121 1.74 186 1.74 152 1.74  92 1.75  72 3.06  66 3.12  36 3.20  57 3.24
                            11 3.68   6 3.69   9 4.21
  25  0.108  0.413  0.603- 120 1.74 187 1.74 153 1.74  93 1.75  73 3.05  67 3.13  37 3.18  56 3.24
                            12 3.68   5 3.69  10 4.26
  26  0.107  0.912  0.102- 123 1.73 184 1.74 154 1.74  94 1.75  74 3.04  64 3.12  38 3.18  59 3.24
                             8 3.69   9 3.70  11 4.24
  27  0.108  0.912  0.604- 185 1.73 122 1.74 155 1.74  95 1.75  75 3.05  65 3.12  39 3.20  58 3.24
                            10 3.68   7 3.69  12 4.20
  28  0.609  0.414  0.104- 125 1.74 190 1.74 156 1.75  88 1.75  76 3.06  70 3.12  32 3.21  61 3.24
                            15 3.66   2 3.69  13 4.24
  29  0.609  0.412  0.603- 124 1.74 191 1.74 157 1.74  89 1.75  77 3.05  71 3.12  33 3.21  60 3.23
                            16 3.71   1 3.71  14 4.19
  30  0.609  0.913  0.104- 127 1.74 188 1.74 158 1.74  90 1.75  78 3.06  68 3.12  34 3.21  63 3.24
                             4 3.69  13 3.70  15 4.21
  31  0.608  0.914  0.604- 126 1.74 189 1.74 159 1.75  91 1.75  79 3.06  69 3.13  35 3.21  62 3.24
                             3 3.67  14 3.67  16 4.24
  32  0.382  0.400  0.084-  88 1.59 130 1.60 160 1.62 193 1.63  48 2.99  57 3.07  28 3.21   2 3.59
                            15 3.83
  33  0.383  0.399  0.585-  89 1.59 131 1.60 161 1.62 192 1.62  49 3.01  56 3.06  29 3.21   1 3.65
                            16 3.84
  34  0.382  0.898  0.083-  90 1.59 128 1.60 162 1.62 195 1.62  50 2.97  59 3.06  30 3.21   4 3.60
                            13 3.84
  35  0.382  0.902  0.585-  91 1.59 129 1.60 163 1.62 194 1.63  51 2.99  58 3.06  31 3.21   3 3.61
                            14 3.83
  36  0.883  0.399  0.085-  92 1.59 134 1.60 164 1.62 197 1.62  52 2.99  61 3.07  24 3.20   6 3.61
                            11 3.82
  37  0.884  0.401  0.586-  93 1.59 135 1.60 165 1.62 196 1.62  53 2.99  60 3.08  25 3.18   5 3.62
                            12 3.81
  38  0.883  0.900  0.085-  94 1.59 132 1.60 166 1.62 199 1.62  54 2.98  63 3.07  26 3.18   8 3.62
                             9 3.84
  39  0.882  0.899  0.586-  95 1.59 133 1.60 167 1.62 198 1.62  55 2.98  62 3.07  27 3.20   7 3.61
                            10 3.82
  40  0.117  0.101  0.415-  80 1.58 138 1.60 168 1.62 201 1.62  56 2.99  49 3.10  20 3.18  10 3.62
                             7 3.84
  41  0.117  0.100  0.913-  81 1.59 139 1.60 169 1.62 200 1.62  57 2.99  48 3.07  21 3.20   9 3.61
                             8 3.82
  42  0.117  0.601  0.415-  82 1.59 136 1.60 170 1.62 203 1.62  58 2.99  51 3.06  22 3.20  12 3.61
                             5 3.84
  43  0.116  0.600  0.915-  83 1.58 137 1.60 171 1.62 202 1.62  59 2.98  50 3.06  23 3.18  11 3.61
                             6 3.82
  44  0.623  0.102  0.416-  84 1.58 142 1.60 205 1.62 172 1.62  60 2.98  53 3.06  14 3.60   3 3.86

  45  0.617  0.100  0.916-  85 1.59 143 1.60 173 1.62 204 1.62  61 2.99  52 3.07  17 3.20  13 3.61
                             4 3.82
  46  0.617  0.601  0.415-  86 1.59 140 1.60 174 1.62 207 1.62  62 2.99  55 3.07  18 3.20  16 3.61
                             1 3.80
  47  0.624  0.600  0.915- 141 1.59 206 1.61 175 1.61  87 1.73  63 2.99  54 3.05  15 3.59   2 3.81

  48  0.326  0.197  0.076- 112 1.58  96 1.62 160 1.62 200 1.62  32 2.99  41 3.07  64 3.09  17 3.23
                            13 3.79   1 3.95   9 4.06
  49  0.327  0.198  0.582- 113 1.58  97 1.61 201 1.62 161 1.62  33 3.01  65 3.07  40 3.10  14 3.78
                             2 3.92  10 4.03
  50  0.325  0.698  0.078- 114 1.58  98 1.62 202 1.62 162 1.62  34 2.97  43 3.06  66 3.10  19 3.22
                            15 3.81   3 3.96  11 4.05
  51  0.328  0.699  0.577- 115 1.58 203 1.62 163 1.62  99 1.62  35 2.99  42 3.06  67 3.10  18 3.24
                            16 3.78   4 3.96  12 4.08
  52  0.828  0.197  0.078- 116 1.58 100 1.62 204 1.62 164 1.62  36 2.99  45 3.07  68 3.10  21 3.24
                             9 3.76   5 3.94  13 4.08
  53  0.832  0.199  0.579- 117 1.58 205 1.61 165 1.62 101 1.62  37 2.99  44 3.06  69 3.10  20 3.23
                            10 3.72   6 3.93  14 4.10
  54  0.832  0.698  0.079- 118 1.58 206 1.62 102 1.62 166 1.62  38 2.98  47 3.05  70 3.10  23 3.23
                            11 3.71   7 3.95  15 4.10
  55  0.827  0.697  0.578- 119 1.58 103 1.62 167 1.62 207 1.62  39 2.98  46 3.07  71 3.10  22 3.24
                            12 3.77   8 3.93  16 4.07
  56  0.173  0.303  0.423- 120 1.58 104 1.62 168 1.62 192 1.62  40 2.99  33 3.06  72 3.10  25 3.24
                             5 3.78   9 3.97   1 4.10
  57  0.172  0.302  0.922- 121 1.58 169 1.62 105 1.62 193 1.62  41 2.99  32 3.07  73 3.10  24 3.24
                             6 3.76  10 3.94   2 4.08
  58  0.172  0.803  0.423- 122 1.58 170 1.62 194 1.62 106 1.62  42 2.99  35 3.06  74 3.10  27 3.24
                             7 3.76  11 3.96   3 4.10
  59  0.172  0.801  0.922- 123 1.58 107 1.62 171 1.62 195 1.62  43 2.98  34 3.06  75 3.09  26 3.24
                             8 3.78  12 3.95   4 4.08
  60  0.674  0.303  0.423- 124 1.58 172 1.62 196 1.62 108 1.62  44 2.98  37 3.08  76 3.10  29 3.23
                             1 3.77  13 3.94   5 4.07
  61  0.673  0.303  0.923- 125 1.58 173 1.62 109 1.62 197 1.62  45 2.99  36 3.07  77 3.10  28 3.24
                             2 3.80  14 3.99   6 4.08
  62  0.672  0.803  0.423- 126 1.58 110 1.62 174 1.62 198 1.62  46 2.99  39 3.07  78 3.10  31 3.24
                             3 3.74  15 4.03   7 4.07
  63  0.672  0.803  0.923- 127 1.58 199 1.62 111 1.62 175 1.62  47 2.99  38 3.07  79 3.10  30 3.24
                             4 3.75  16 3.96   8 4.09
  64  0.321  0.081  0.195- 184 1.59 144 1.60 128 1.62  96 1.63  48 3.09  26 3.12 208 3.13   1 3.66
                            13 4.00   9 4.05
  65  0.320  0.083  0.701- 185 1.59 145 1.59 129 1.63  97 1.64  17 3.05  49 3.07  27 3.12   2 3.69
                            10 4.02  14 4.10
  66  0.322  0.583  0.198- 186 1.59 146 1.59 130 1.62  98 1.64  18 3.06  50 3.10  24 3.12   3 3.65
                            15 4.05  11 4.05
  67  0.323  0.583  0.697- 187 1.59 147 1.60 131 1.62  99 1.64  19 3.04  51 3.10  25 3.13   4 3.63
                            16 4.00  12 4.06
  68  0.822  0.082  0.199- 188 1.59 148 1.59 132 1.62 100 1.64  20 3.06  52 3.10  30 3.12   5 3.63
                             9 4.03  13 4.06
  69  0.823  0.083  0.699- 189 1.59 149 1.60 133 1.62 101 1.64  21 3.05  53 3.10  31 3.13   6 3.62
                            10 4.00  14 4.06
  70  0.823  0.583  0.199- 190 1.59 150 1.60 134 1.62 102 1.64  22 3.05  54 3.10  28 3.12   7 3.63
                            11 4.00  15 4.06
  71  0.822  0.582  0.699- 191 1.59 151 1.60 135 1.62 103 1.64  23 3.05  55 3.10  29 3.12   8 3.62
                            12 4.03  16 4.06
  72  0.178  0.418  0.302- 176 1.59 152 1.60 136 1.62 104 1.64  24 3.06  56 3.10  18 3.12   9 3.63
                             5 4.02   1 4.06
  73  0.174  0.416  0.800- 177 1.59 153 1.59 137 1.62 105 1.64  25 3.05  19 3.09  57 3.10  10 3.62
                             6 3.98   2 4.07
  74  0.172  0.916  0.299- 178 1.59 154 1.59 138 1.62 106 1.64  26 3.04  58 3.10  11 3.62   7 3.97
                             3 4.14
  75  0.177  0.916  0.801- 179 1.59 155 1.60 139 1.62 107 1.64  27 3.05  59 3.09  17 3.12  12 3.61
                             8 4.01   4 4.06
  76  0.678  0.418  0.302- 180 1.59 156 1.59 140 1.62 108 1.64  28 3.06  60 3.10  22 3.12  13 3.62
                             1 3.99   5 4.05
  77  0.681  0.416  0.801- 181 1.59 157 1.59 141 1.62 109 1.64  29 3.05  23 3.10  61 3.10  14 3.61
                             6 4.01   2 4.06
  78  0.680  0.917  0.302- 182 1.59 158 1.60 142 1.62 110 1.64  30 3.06  62 3.10  20 3.11  15 3.67
                             7 4.02   3 4.02
  79  0.677  0.918  0.801- 183 1.59 159 1.60 143 1.62 111 1.64  31 3.06  63 3.10  21 3.12  16 3.63
                             4 4.01   8 4.05
  80  0.011  0.077  0.426-  40 1.58  20 1.74  10 2.94   7 3.08
  81  0.009  0.075  0.923-  41 1.59  21 1.75   9 2.96   8 3.05
  82  0.010  0.577  0.424-  42 1.59  22 1.75  12 2.95   5 3.07
  83  0.009  0.575  0.925-  43 1.58  23 1.74  11 2.95   6 3.05
  84  0.518  0.078  0.430-  44 1.58 208 1.85  14 2.85   3 3.07
  85  0.510  0.075  0.926-  45 1.59  17 1.75  13 2.95   4 3.04
  86  0.510  0.576  0.425-  46 1.59  18 1.75  16 2.95   1 3.04
  87  0.510  0.567  0.931-  47 1.73  19 1.95  15 2.77   2 2.83
  88  0.490  0.424  0.076-  32 1.59  28 1.75   2 2.94  15 3.05
  89  0.490  0.422  0.576-  33 1.59  29 1.75   1 2.99  16 3.09
  90  0.490  0.923  0.075-  34 1.59  30 1.75   4 2.95  13 3.09
  91  0.490  0.926  0.576-  35 1.59  31 1.75   3 2.95  14 3.05
  92  0.990  0.424  0.076-  36 1.59  24 1.75   6 2.95  11 3.05
  93  0.991  0.426  0.575-  37 1.59  25 1.75   5 2.95  12 3.03
  94  0.989  0.925  0.073-  38 1.59  26 1.75   8 2.94   9 3.06
  95  0.989  0.923  0.576-  39 1.59  27 1.75   7 2.95  10 3.06
  96  0.351  0.171  0.165-  48 1.62  64 1.63   1 3.02  13 3.43
  97  0.348  0.175  0.674-  49 1.61  65 1.64   2 2.97  14 3.57
  98  0.352  0.671  0.166-  50 1.62  66 1.64   3 3.04  15 3.45
  99  0.353  0.671  0.665-  51 1.62  67 1.64   4 3.02  16 3.40
 100  0.853  0.170  0.167-  52 1.62  68 1.64   5 3.01   9 3.41
 101  0.856  0.171  0.668-  53 1.62  69 1.64   6 3.00  10 3.37
 102  0.856  0.671  0.167-  54 1.62  70 1.64   7 3.02  11 3.37
 103  0.853  0.670  0.667-  55 1.62  71 1.64   8 3.00  12 3.41
 104  0.147  0.330  0.334-  56 1.62  72 1.64   9 3.02   5 3.41
 105  0.144  0.329  0.833-  57 1.62  73 1.64  10 3.01   6 3.38
 106  0.144  0.829  0.333-  58 1.62  74 1.64  11 3.02   7 3.38
 107  0.145  0.829  0.833-  59 1.62  75 1.64  12 3.01   8 3.39
 108  0.648  0.330  0.334-  60 1.62  76 1.64  13 3.01   1 3.39
 109  0.648  0.330  0.834-  61 1.62  77 1.64  14 3.04   2 3.44
 110  0.648  0.830  0.334-  62 1.62  78 1.64  15 3.09   3 3.39
 111  0.647  0.829  0.833-  63 1.62  79 1.64  16 3.01   4 3.40
 112  0.384  0.157  0.007-  48 1.58  17 1.73  13 3.06
 113  0.390  0.157  0.521-  49 1.58 208 1.83  14 2.88
 114  0.380  0.660  0.005-  50 1.58  19 1.72  15 3.11
 115  0.384  0.660  0.507-  51 1.58  18 1.74  16 3.07
 116  0.884  0.157  0.007-  52 1.58  21 1.74   9 3.03
 117  0.889  0.159  0.509-  53 1.58  20 1.74  10 3.02
 118  0.887  0.658  0.008-  54 1.58  23 1.74  11 3.01
 119  0.884  0.658  0.507-  55 1.58  22 1.74  12 3.05
 120  0.116  0.343  0.493-  56 1.58  25 1.74   5 3.06
 121  0.116  0.342  0.993-  57 1.58  24 1.74   6 3.06
 122  0.116  0.842  0.493-  58 1.58  27 1.74   7 3.05
 123  0.116  0.841  0.993-  59 1.58  26 1.73   8 3.08
 124  0.616  0.342  0.492-  60 1.58  29 1.74   1 3.06
 125  0.616  0.343  0.993-  61 1.58  28 1.74   2 3.08
 126  0.615  0.843  0.493-  62 1.58  31 1.74   3 3.02
 127  0.615  0.843  0.993-  63 1.58  30 1.74   4 3.04
 128  0.371  0.001  0.149-  34 1.60  64 1.62  13 3.37
 129  0.371  0.004  0.653-  35 1.60  65 1.63  14 3.41
 130  0.372  0.502  0.152-  32 1.60  66 1.62  15 3.41
 131  0.374  0.502  0.653-  33 1.60  67 1.62  16 3.37
 132  0.873  0.001  0.153-  38 1.60  68 1.62   9 3.41
 133  0.874  0.002  0.655-  39 1.60  69 1.62  10 3.37
 134  0.873  0.501  0.154-  36 1.60  70 1.62  11 3.38
 135  0.874  0.502  0.655-  37 1.60  71 1.62  12 3.39
 136  0.127  0.499  0.346-  42 1.60  72 1.62   5 3.39
 137  0.125  0.497  0.846-  43 1.60  73 1.62   6 3.36
 138  0.122  0.997  0.344-  40 1.60  74 1.62   7 3.36
 139  0.127  0.998  0.845-  41 1.60  75 1.62   8 3.39
 140  0.627  0.499  0.347-  46 1.60  76 1.62   1 3.35
 141  0.633  0.500  0.845-  47 1.59  77 1.62   2 3.45
 142  0.631  1.000  0.347-  44 1.60  78 1.62   3 3.42
 143  0.627  0.998  0.847-  45 1.60  79 1.62   4 3.38
 144  0.376  0.136  0.310-  64 1.60 208 1.81   1 2.96
 145  0.372  0.133  0.816-  65 1.59  17 1.73   2 3.07
 146  0.373  0.635  0.314-  66 1.59  18 1.74   3 2.97
 147  0.373  0.636  0.813-  67 1.60  19 1.73   4 2.94
 148  0.873  0.135  0.314-  68 1.59  20 1.74   5 2.97
 149  0.872  0.135  0.815-  69 1.60  21 1.74   6 2.95
 150  0.873  0.636  0.315-  70 1.60  22 1.74   7 2.95
 151  0.872  0.635  0.815-  71 1.60  23 1.74   8 2.97
 152  0.128  0.365  0.186-  72 1.60  24 1.74   9 2.95
 153  0.124  0.364  0.684-  73 1.59  25 1.74  10 2.98
 154  0.122  0.863  0.184-  74 1.59  26 1.74  11 2.96
 155  0.127  0.863  0.686-  75 1.60  27 1.74  12 2.93
 156  0.627  0.366  0.186-  76 1.59  28 1.75  13 2.97
 157  0.630  0.363  0.685-  77 1.59  29 1.74  14 2.92
 158  0.629  0.865  0.186-  78 1.60  30 1.74  15 2.97
 159  0.627  0.866  0.686-  79 1.60  31 1.75  16 2.97
 160  0.362  0.319  0.124-  48 1.62  32 1.62   1 3.51
 161  0.362  0.319  0.626-  33 1.62  49 1.62   2 3.51
 162  0.362  0.820  0.126-  50 1.62  34 1.62   3 3.52
 163  0.363  0.820  0.625-  51 1.62  35 1.62   4 3.53
 164  0.864  0.318  0.126-  36 1.62  52 1.62   5 3.50
 165  0.868  0.320  0.627-  37 1.62  53 1.62   6 3.50
 166  0.868  0.820  0.127-  54 1.62  38 1.62   7 3.52
 167  0.863  0.818  0.627-  39 1.62  55 1.62   8 3.48
 168  0.137  0.182  0.375-  40 1.62  56 1.62   9 3.53
 169  0.135  0.181  0.873-  41 1.62  57 1.62  10 3.48
 170  0.137  0.682  0.374-  42 1.62  58 1.62  11 3.51
 171  0.135  0.680  0.873-  43 1.62  59 1.62  12 3.52
 172  0.639  0.182  0.374-  60 1.62  44 1.62  13 3.49
 173  0.636  0.181  0.875-  45 1.62  61 1.62  14 3.56
 174  0.636  0.682  0.375-  46 1.62  62 1.62  15 3.59
 175  0.635  0.681  0.874-  47 1.61  63 1.62  16 3.52
 176  0.298  0.469  0.344-  72 1.59  18 1.74   1 3.00
 177  0.293  0.468  0.841-  73 1.59  19 1.72   2 2.99
 178  0.292  0.969  0.341-  74 1.59 208 1.81   3 3.08
 179  0.297  0.967  0.844-  75 1.59  17 1.74   4 2.98
 180  0.798  0.469  0.344-  76 1.59  22 1.74   5 2.99
 181  0.801  0.466  0.843-  77 1.59  23 1.74   6 2.94
 182  0.800  0.968  0.344-  78 1.59  20 1.74   7 2.96
 183  0.797  0.968  0.843-  79 1.59  21 1.74   8 2.98
 184  0.201  0.030  0.156-  64 1.59  26 1.74   9 3.00
 185  0.201  0.031  0.659-  65 1.59  27 1.73  10 2.97
 186  0.202  0.532  0.156-  66 1.59  24 1.74  11 2.98
 187  0.203  0.531  0.656-  67 1.59  25 1.74  12 3.00
 188  0.702  0.031  0.157-  68 1.59  30 1.74  13 2.99
 189  0.703  0.032  0.656-  69 1.59  31 1.74  14 2.99
 190  0.703  0.532  0.156-  70 1.59  28 1.74  15 2.99
 191  0.702  0.531  0.656-  71 1.59  29 1.74  16 3.01
 192  0.295  0.350  0.478-  56 1.62  33 1.62   1 3.04
 193  0.294  0.350  0.977-  57 1.62  32 1.63   2 3.00
 194  0.294  0.851  0.478-  58 1.62  35 1.63   3 3.02
 195  0.294  0.847  0.976-  59 1.62  34 1.62   4 3.00
 196  0.795  0.351  0.480-  60 1.62  37 1.62   5 3.03
 197  0.794  0.349  0.979-  61 1.62  36 1.62   6 3.02
 198  0.794  0.850  0.480-  62 1.62  39 1.62   7 3.02
 199  0.794  0.849  0.978-  63 1.62  38 1.62   8 3.04
 200  0.205  0.150  0.020-  48 1.62  41 1.62   9 3.01
 201  0.206  0.149  0.521-  49 1.62  40 1.62  10 3.04
 202  0.203  0.650  0.022-  50 1.62  43 1.62  11 2.99
 203  0.206  0.651  0.521-  51 1.62  42 1.62  12 3.01
 204  0.706  0.150  0.022-  52 1.62  45 1.62  13 3.02
 205  0.711  0.152  0.523-  53 1.61  44 1.62  14 3.04
 206  0.711  0.652  0.022-  47 1.61  54 1.62  15 3.02
 207  0.705  0.650  0.522-  55 1.62  46 1.62  16 3.01
 208  0.393  0.090  0.399- 178 1.81 144 1.81 113 1.83  84 1.85  64 3.13  14 3.64   3 3.71   1 4.23



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)
     0.430888988  0.351596422  0.362640402
     0.430514250  0.356419483  0.865969817
     0.431639393  0.851991448  0.365188006
     0.430033416  0.850497636  0.864087426
     0.929317793  0.350695971  0.363409351
     0.929606123  0.350427077  0.864185215
     0.929206434  0.850478244  0.364839339
     0.928857942  0.850344669  0.862435258
     0.070539303  0.150191499  0.135076463
     0.070360863  0.148146181  0.636484117
     0.069546762  0.648388049  0.135646347
     0.070410867  0.649584872  0.635492295
     0.570823891  0.150112442  0.137277468
     0.571386531  0.149744782  0.633993929
     0.569849926  0.647207379  0.130958540
     0.570178908  0.649532502  0.635861429
     0.391240406  0.085355244  0.897564022
     0.391429785  0.587927244  0.396285207
     0.383006442  0.587361061  0.894244433
     0.892281638  0.087341813  0.396882088
     0.890894818  0.086777046  0.896247816
     0.891490520  0.587738125  0.396711982
     0.891562708  0.586282950  0.896149104
     0.108755945  0.412863569  0.103566101
     0.108379984  0.413209897  0.602880963
     0.107126939  0.911922883  0.102229185
     0.107840572  0.911629166  0.604018041
     0.608860778  0.413686501  0.103747640
     0.609108415  0.411777500  0.603449163
     0.608884721  0.912649612  0.103926025
     0.608364390  0.914116225  0.603849031
     0.382016826  0.399692374  0.083966388
     0.382571876  0.399143192  0.585132279
     0.381731797  0.898359010  0.083424988
     0.381875474  0.901526598  0.584883903
     0.882782637  0.399184046  0.085325605
     0.884216884  0.400849012  0.585883886
     0.883022332  0.899719058  0.084700468
     0.882284685  0.899290458  0.585938057
     0.117097286  0.101000579  0.415092726
     0.116522935  0.099815537  0.913376479
     0.117425181  0.601053996  0.414743573
     0.116112571  0.599977288  0.914870001
     0.622934471  0.102202612  0.416329617
     0.617306361  0.100310599  0.915771986
     0.617274014  0.600738033  0.415399928
     0.623910772  0.600483548  0.915206191
     0.326327836  0.197329628  0.076035079
     0.326919826  0.197798428  0.582401341
     0.325173903  0.698158003  0.077615247
     0.327548642  0.698637317  0.576792869
     0.827809791  0.196904464  0.077587850
     0.832453911  0.199031970  0.579124448
     0.832028151  0.698486415  0.078768912
     0.827254113  0.696965618  0.577632304
     0.172959755  0.303248536  0.422707467
     0.171714912  0.302435991  0.921997589
     0.171911769  0.803461787  0.422606478
     0.171887566  0.801477635  0.921931443
     0.673540365  0.303457554  0.423085752
     0.672500307  0.302729943  0.923128715
     0.672062866  0.803322627  0.423302737
     0.671904006  0.802828028  0.922758870
     0.320933675  0.081167765  0.194899906
     0.320454015  0.082986603  0.701149592
     0.321995845  0.582642069  0.198028451
     0.322528256  0.582790777  0.697017480
     0.822231400  0.082211758  0.198613049
     0.823141495  0.083039699  0.698975230
     0.823116342  0.582707005  0.198803013
     0.822210741  0.582274360  0.698829652
     0.177884063  0.418087684  0.301608104
     0.173622488  0.415923580  0.799715085
     0.172006077  0.916465554  0.299385949
     0.177259344  0.916421037  0.801353235
     0.677965727  0.418163158  0.301723211
     0.680541031  0.415911211  0.800556938
     0.679764291  0.917368990  0.301636807
     0.677358265  0.917504920  0.801473420
     0.010794455  0.077344427  0.426075224
     0.009196095  0.074850820  0.922924123
     0.010110584  0.576535854  0.424400007
     0.009318237  0.575047665  0.924520883
     0.518128927  0.078203638  0.430144568
     0.510122095  0.074675864  0.925660723
     0.509722989  0.575923734  0.424655799
     0.510291049  0.566514080  0.930702412
     0.489934532  0.424275249  0.075752196
     0.490214266  0.422400882  0.576165920
     0.489727511  0.922529478  0.075403890
     0.489860074  0.926031709  0.576398590
     0.990110043  0.423942316  0.075704326
     0.990867672  0.426457290  0.574999157
     0.989472107  0.924866126  0.073395602
     0.989332501  0.922823996  0.575783630
     0.350727928  0.170589324  0.164905394
     0.347832413  0.174840233  0.673702089
     0.352259643  0.670697530  0.165859537
     0.353379521  0.671146614  0.665473759
     0.853389696  0.170253903  0.166702890
     0.856357519  0.171311359  0.667666272
     0.855900133  0.670886735  0.167233604
     0.852979067  0.670142775  0.666623857
     0.147317496  0.330156436  0.333812299
     0.144416457  0.328528593  0.832557963
     0.144085894  0.829497145  0.333124089
     0.145308856  0.828593995  0.833332364
     0.647759497  0.330310613  0.334086332
     0.647924894  0.329546653  0.833972670
     0.647617548  0.830191082  0.334305310
     0.646635877  0.829203890  0.833397222
     0.384003395  0.157158911  0.007496210
     0.390469043  0.156869276  0.520527343
     0.379738443  0.659620825  0.005211783
     0.384272143  0.659553934  0.506653052
     0.884298526  0.157146525  0.007354601
     0.888534481  0.159052023  0.508769595
     0.887443337  0.657840020  0.007973581
     0.883902502  0.658022876  0.507334889
     0.116335946  0.342623567  0.492787948
     0.115895665  0.341956361  0.992949773
     0.115733525  0.842304851  0.493362719
     0.116225760  0.841203646  0.992866315
     0.615768217  0.341745313  0.492383422
     0.616367324  0.342950185  0.993391608
     0.614713415  0.842812466  0.492785953
     0.615486536  0.842654876  0.992778171
     0.371386517  0.001107729  0.148943870
     0.371312129  0.003562777  0.652534585
     0.372149935  0.501740452  0.152248146
     0.373649656  0.502332981  0.652549314
     0.872603217  0.001277668  0.153094541
     0.873802034  0.001887227  0.654811844
     0.873265852  0.501331124  0.153919741
     0.874007753  0.502344187  0.654759830
     0.126998210  0.498799583  0.346397918
     0.124525759  0.497364972  0.846242479
     0.122128130  0.997340268  0.344335370
     0.126785453  0.997804134  0.845487318
     0.626990293  0.498633773  0.346966801
     0.633410028  0.500107961  0.845015344
     0.631105725  0.999888907  0.346630639
     0.627088351  0.998326627  0.847183060
     0.375950274  0.135763051  0.310460431
     0.372169448  0.133289534  0.816192474
     0.373108844  0.635354939  0.313667820
     0.372557063  0.635765815  0.812993265
     0.872802834  0.134718236  0.314280562
     0.872281557  0.135440286  0.814722581
     0.873116122  0.635651591  0.314540307
     0.871787537  0.634888730  0.814596397
     0.127502710  0.365072472  0.185893645
     0.123572526  0.363959540  0.684208550
     0.122071694  0.862936734  0.183784391
     0.126960940  0.862994833  0.685607805
     0.627363193  0.365708511  0.186083388
     0.629602533  0.363164765  0.684991082
     0.628947599  0.864565139  0.185909828
     0.626731631  0.865690032  0.685834281
     0.362310777  0.318674071  0.124318363
     0.361856972  0.318911768  0.626192261
     0.361630620  0.819625760  0.126355430
     0.362698659  0.820083249  0.625043532
     0.864307880  0.318415058  0.126120397
     0.868366521  0.320458563  0.627308085
     0.867683765  0.819776772  0.126721570
     0.863214975  0.818462427  0.626591457
     0.136816256  0.181782327  0.374528097
     0.135405922  0.180894651  0.873041015
     0.136562383  0.681990784  0.374221707
     0.135234787  0.679979268  0.873389261
     0.639216924  0.182205926  0.374477078
     0.635617501  0.181210674  0.875195297
     0.636168611  0.681903943  0.375280676
     0.634801656  0.681043811  0.874310825
     0.297834417  0.469335830  0.343808902
     0.293218241  0.468041181  0.841124180
     0.291886252  0.968915509  0.341300267
     0.297368553  0.966631869  0.844358076
     0.797911525  0.469122198  0.343648817
     0.800538003  0.466111382  0.842872768
     0.799866693  0.967859402  0.343901357
     0.797348321  0.968081082  0.843392296
     0.201316976  0.030347729  0.155754701
     0.200621223  0.030637905  0.658746690
     0.202034337  0.531712984  0.156476615
     0.202757711  0.531451035  0.655857852
     0.702221651  0.031470840  0.156665545
     0.703083040  0.032149663  0.655972510
     0.703078894  0.532215431  0.156418671
     0.702271897  0.530716406  0.656215720
     0.294927507  0.349640687  0.478075011
     0.293801001  0.349888057  0.976992683
     0.294013913  0.851285159  0.477585797
     0.293998590  0.847056724  0.976161125
     0.795312207  0.351082811  0.479614100
     0.794463870  0.349153079  0.978660700
     0.793837033  0.850133201  0.479548711
     0.793667305  0.848508612  0.978356644
     0.204540458  0.150109188  0.020205528
     0.206155970  0.148836003  0.520801814
     0.203379161  0.650495765  0.022251761
     0.205616230  0.650851241  0.521492505
     0.705896415  0.150203417  0.022325926
     0.711395657  0.152395726  0.522549200
     0.710693125  0.651866194  0.021941806
     0.705303935  0.650031692  0.522216173
     0.392842830  0.090427472  0.399494341

  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: KPOINTS created by Atomic Simulation Env

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 =      1   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 =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    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  =      F    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  =      F    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   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      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=       3.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.57        98.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.176546  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       =      0    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   =     2    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
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



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

  length of vectors


 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.43088899  0.35159642  0.36264040
   0.43051425  0.35641948  0.86596982
   0.43163939  0.85199145  0.36518801
   0.43003342  0.85049764  0.86408743
   0.92931779  0.35069597  0.36340935
   0.92960612  0.35042708  0.86418521
   0.92920643  0.85047824  0.36483934
   0.92885794  0.85034467  0.86243526
   0.07053930  0.15019150  0.13507646
   0.07036086  0.14814618  0.63648412
   0.06954676  0.64838805  0.13564635
   0.07041087  0.64958487  0.63549229
   0.57082389  0.15011244  0.13727747
   0.57138653  0.14974478  0.63399393
   0.56984993  0.64720738  0.13095854
   0.57017891  0.64953250  0.63586143
   0.39124041  0.08535524  0.89756402
   0.39142979  0.58792724  0.39628521
   0.38300644  0.58736106  0.89424443
   0.89228164  0.08734181  0.39688209
   0.89089482  0.08677705  0.89624782
   0.89149052  0.58773813  0.39671198
   0.89156271  0.58628295  0.89614910
   0.10875594  0.41286357  0.10356610
   0.10837998  0.41320990  0.60288096
   0.10712694  0.91192288  0.10222918
   0.10784057  0.91162917  0.60401804
   0.60886078  0.41368650  0.10374764
   0.60910842  0.41177750  0.60344916
   0.60888472  0.91264961  0.10392603
   0.60836439  0.91411623  0.60384903
   0.38201683  0.39969237  0.08396639
   0.38257188  0.39914319  0.58513228
   0.38173180  0.89835901  0.08342499
   0.38187547  0.90152660  0.58488390
   0.88278264  0.39918405  0.08532561
   0.88421688  0.40084901  0.58588389
   0.88302233  0.89971906  0.08470047
   0.88228468  0.89929046  0.58593806
   0.11709729  0.10100058  0.41509273
   0.11652294  0.09981554  0.91337648
   0.11742518  0.60105400  0.41474357
   0.11611257  0.59997729  0.91487000
   0.62293447  0.10220261  0.41632962
   0.61730636  0.10031060  0.91577199
   0.61727401  0.60073803  0.41539993
   0.62391077  0.60048355  0.91520619
   0.32632784  0.19732963  0.07603508
   0.32691983  0.19779843  0.58240134
   0.32517390  0.69815800  0.07761525
   0.32754864  0.69863732  0.57679287
   0.82780979  0.19690446  0.07758785
   0.83245391  0.19903197  0.57912445
   0.83202815  0.69848642  0.07876891
   0.82725411  0.69696562  0.57763230
   0.17295975  0.30324854  0.42270747
   0.17171491  0.30243599  0.92199759
   0.17191177  0.80346179  0.42260648
   0.17188757  0.80147764  0.92193144
   0.67354036  0.30345755  0.42308575
   0.67250031  0.30272994  0.92312872
   0.67206287  0.80332263  0.42330274
   0.67190401  0.80282803  0.92275887
   0.32093368  0.08116776  0.19489991
   0.32045402  0.08298660  0.70114959
   0.32199584  0.58264207  0.19802845
   0.32252826  0.58279078  0.69701748
   0.82223140  0.08221176  0.19861305
   0.82314150  0.08303970  0.69897523
   0.82311634  0.58270700  0.19880301
   0.82221074  0.58227436  0.69882965
   0.17788406  0.41808768  0.30160810
   0.17362249  0.41592358  0.79971508
   0.17200608  0.91646555  0.29938595
   0.17725934  0.91642104  0.80135324
   0.67796573  0.41816316  0.30172321
   0.68054103  0.41591121  0.80055694
   0.67976429  0.91736899  0.30163681
   0.67735826  0.91750492  0.80147342
   0.01079445  0.07734443  0.42607522
   0.00919609  0.07485082  0.92292412
   0.01011058  0.57653585  0.42440001
   0.00931824  0.57504767  0.92452088
   0.51812893  0.07820364  0.43014457
   0.51012210  0.07467586  0.92566072
   0.50972299  0.57592373  0.42465580
   0.51029105  0.56651408  0.93070241
   0.48993453  0.42427525  0.07575220
   0.49021427  0.42240088  0.57616592
   0.48972751  0.92252948  0.07540389
   0.48986007  0.92603171  0.57639859
   0.99011004  0.42394232  0.07570433
   0.99086767  0.42645729  0.57499916
   0.98947211  0.92486613  0.07339560
   0.98933250  0.92282400  0.57578363
   0.35072793  0.17058932  0.16490539
   0.34783241  0.17484023  0.67370209
   0.35225964  0.67069753  0.16585954
   0.35337952  0.67114661  0.66547376
   0.85338970  0.17025390  0.16670289
   0.85635752  0.17131136  0.66766627
   0.85590013  0.67088674  0.16723360
   0.85297907  0.67014278  0.66662386
   0.14731750  0.33015644  0.33381230
   0.14441646  0.32852859  0.83255796
   0.14408589  0.82949715  0.33312409
   0.14530886  0.82859399  0.83333236
   0.64775950  0.33031061  0.33408633
   0.64792489  0.32954665  0.83397267
   0.64761755  0.83019108  0.33430531
   0.64663588  0.82920389  0.83339722
   0.38400340  0.15715891  0.00749621
   0.39046904  0.15686928  0.52052734
   0.37973844  0.65962083  0.00521178
   0.38427214  0.65955393  0.50665305
   0.88429853  0.15714653  0.00735460
   0.88853448  0.15905202  0.50876959
   0.88744334  0.65784002  0.00797358
   0.88390250  0.65802288  0.50733489
   0.11633595  0.34262357  0.49278795
   0.11589567  0.34195636  0.99294977
   0.11573353  0.84230485  0.49336272
   0.11622576  0.84120365  0.99286632
   0.61576822  0.34174531  0.49238342
   0.61636732  0.34295019  0.99339161
   0.61471341  0.84281247  0.49278595
   0.61548654  0.84265488  0.99277817
   0.37138652  0.00110773  0.14894387
   0.37131213  0.00356278  0.65253459
   0.37214994  0.50174045  0.15224815
   0.37364966  0.50233298  0.65254931
   0.87260322  0.00127767  0.15309454
   0.87380203  0.00188723  0.65481184
   0.87326585  0.50133112  0.15391974
   0.87400775  0.50234419  0.65475983
   0.12699821  0.49879958  0.34639792
   0.12452576  0.49736497  0.84624248
   0.12212813  0.99734027  0.34433537
   0.12678545  0.99780413  0.84548732
   0.62699029  0.49863377  0.34696680
   0.63341003  0.50010796  0.84501534
   0.63110573  0.99988891  0.34663064
   0.62708835  0.99832663  0.84718306
   0.37595027  0.13576305  0.31046043
   0.37216945  0.13328953  0.81619247
   0.37310884  0.63535494  0.31366782
   0.37255706  0.63576581  0.81299326
   0.87280283  0.13471824  0.31428056
   0.87228156  0.13544029  0.81472258
   0.87311612  0.63565159  0.31454031
   0.87178754  0.63488873  0.81459640
   0.12750271  0.36507247  0.18589365
   0.12357253  0.36395954  0.68420855
   0.12207169  0.86293673  0.18378439
   0.12696094  0.86299483  0.68560780
   0.62736319  0.36570851  0.18608339
   0.62960253  0.36316476  0.68499108
   0.62894760  0.86456514  0.18590983
   0.62673163  0.86569003  0.68583428
   0.36231078  0.31867407  0.12431836
   0.36185697  0.31891177  0.62619226
   0.36163062  0.81962576  0.12635543
   0.36269866  0.82008325  0.62504353
   0.86430788  0.31841506  0.12612040
   0.86836652  0.32045856  0.62730808
   0.86768376  0.81977677  0.12672157
   0.86321498  0.81846243  0.62659146
   0.13681626  0.18178233  0.37452810
   0.13540592  0.18089465  0.87304102
   0.13656238  0.68199078  0.37422171
   0.13523479  0.67997927  0.87338926
   0.63921692  0.18220593  0.37447708
   0.63561750  0.18121067  0.87519530
   0.63616861  0.68190394  0.37528068
   0.63480166  0.68104381  0.87431083
   0.29783442  0.46933583  0.34380890
   0.29321824  0.46804118  0.84112418
   0.29188625  0.96891551  0.34130027
   0.29736855  0.96663187  0.84435808
   0.79791153  0.46912220  0.34364882
   0.80053800  0.46611138  0.84287277
   0.79986669  0.96785940  0.34390136
   0.79734832  0.96808108  0.84339230
   0.20131698  0.03034773  0.15575470
   0.20062122  0.03063790  0.65874669
   0.20203434  0.53171298  0.15647662
   0.20275771  0.53145104  0.65585785
   0.70222165  0.03147084  0.15666554
   0.70308304  0.03214966  0.65597251
   0.70307889  0.53221543  0.15641867
   0.70227190  0.53071641  0.65621572
   0.29492751  0.34964069  0.47807501
   0.29380100  0.34988806  0.97699268
   0.29401391  0.85128516  0.47758580
   0.29399859  0.84705672  0.97616113
   0.79531221  0.35108281  0.47961410
   0.79446387  0.34915308  0.97866070
   0.79383703  0.85013320  0.47954871
   0.79366730  0.84850861  0.97835664
   0.20454046  0.15010919  0.02020553
   0.20615597  0.14883600  0.52080181
   0.20337916  0.65049576  0.02225176
   0.20561623  0.65085124  0.52149250
   0.70589642  0.15020342  0.02232593
   0.71139566  0.15239573  0.52254920
   0.71069313  0.65186619  0.02194181
   0.70530394  0.65003169  0.52221617
   0.39284283  0.09042747  0.39949434

 position of ions in cartesian coordinates  (Angst):
   3.60717934  2.63878436  4.98910737
   1.58671168 -0.96402594 11.91377568
   1.80577737 10.14440023  5.02415660
  -0.19239534  6.47895392 11.88787825
  10.90964287  2.61962978  4.99968637
   8.92736386 -1.04109985 11.88922360
   9.10225809 10.12419283  5.01935975
   7.12278240  6.48871802 11.86514817
  -0.04359596  1.27202911  1.85834500
  -2.02882267 -2.42002519  8.75657424
  -1.85476567  8.75902885  1.86618530
  -3.83019772  5.12712884  8.74292902
   7.27741391  1.25476853  1.88862582
   5.31562032 -2.37780428  8.72231491
   5.49782427  8.77550620  1.80169175
   3.49041863  5.12364595  8.74800746
   1.86223508 -5.27060115 12.34844010
   2.04435158  5.94671057  5.45198339
  -0.05330914  2.30207795 12.30277010
  11.18272464 -1.58472948  5.46019511
   9.18256587 -5.23961116 12.33033210
   9.36951982  5.94075055  5.45785485
   7.39366003  2.27195888 12.32897404
  -0.30471446  5.45180277  1.42483407
  -2.29314318  1.81099226  8.29427124
  -2.12074850 12.96569905  1.40644114
  -4.10072752  9.29719926  8.30991485
   7.01842801  5.46285122  1.42733163
   5.04572387  1.78530491  8.30208838
   5.22094322 12.96423616  1.42978581
   3.22395085  9.33583019  8.30758966
   3.82394258  5.39687127  1.15518658
   1.84503276  1.72907907  8.05008971
   2.02585568 12.89905413  1.14773814
   0.02636926  9.28500969  8.04667262
  11.15688965  5.37930271  1.17388631
   9.18529729  1.74924047  8.06043011
   9.36009320 12.91019096  1.16528585
   7.36152575  9.24368838  8.06117537
  -0.29564659 -1.51232351  5.71073209
  -2.27737402 -5.16863136 12.56598355
  -2.09051161  6.00930797  5.70592854
  -4.09075833  2.34117381 12.58653101
   7.10592428 -1.50328090  5.72774890
   5.04810436 -5.17867941 12.59894028
   5.23109785  5.99976424  5.71495849
   3.34562324  2.34633135 12.59115622
   3.76839895  2.41194696  1.04606980
   1.76572468 -1.27851163  8.01251821
   1.94137606  9.93114316  1.06780932
  -0.00668761  6.29333442  7.93535839
  11.11077023  2.39421556  1.06743240
   9.18065572 -1.23603539  7.96743561
   9.36132435  9.92765723  1.08368113
   7.31697790  6.26206824  7.94690710
  -0.23589157  1.47318637  5.81549361
  -2.23277780 -2.18486895 12.68459042
  -2.05247462  8.99540910  5.81410422
  -4.02739624  5.31948242 12.68368040
   7.09565161  1.47356703  5.82069795
   5.09847184 -2.18870846 12.70015215
   5.27276802  8.98823250  5.82368317
   3.28998806  5.33374576 12.69506392
   3.63600544 -0.20268354  2.68137955
   1.61323106 -3.87199094  9.64622413
   1.83297810  7.31491890  2.72442121
  -0.14013751  3.67351611  9.58937567
  10.96181209 -0.21409900  2.73246395
   8.98633362 -3.85531527  9.61630985
   9.17137716  7.31023942  2.73507743
   7.17516964  3.65251841  9.61430703
  -0.09674922  4.08424445  4.14944172
  -2.12826875  0.41450568 11.00226120
  -1.96906561 11.59435821  4.11886993
  -3.88414204  7.92830262 11.02479843
   7.22900959  4.08453881  4.15102533
   5.29508641  0.40817244 11.01384319
   5.45770071 11.59150693  4.14983662
   3.43821743  7.94372290 11.02645189
  -1.81142919 -1.94822526  5.86182629
  -3.79775123 -5.61373205 12.69733742
  -3.61274965  5.57012784  5.83877911
  -5.60387014  1.89584696 12.71930520
   5.60207117 -1.96502021  5.91781121
   3.53087545 -5.63634557 12.73498682
   3.70805243  5.55905586  5.84229823
   1.74187566  1.72239343 12.80434899
   5.34905942  5.82649346  1.04217797
   3.37387420  2.14426740  7.92673300
   3.55283439 13.32106515  1.03738608
   1.55382224  9.71544231  7.92993401
  12.67831094  5.82183684  1.04151939
  10.69875861  2.21378155  7.91068099
  10.87393815 13.37086490  1.00975660
   8.88537799  9.67169982  7.92147355
   3.86947854  1.36093007  2.26872326
   1.79244231 -2.29040573  9.26860890
   2.08688036  8.87386867  2.28185010
   0.11880836  5.23241731  9.15540579
  11.22784028  1.34276109  2.29345272
   9.27929603 -2.29939406  9.18556978
   9.45937189  8.86668016  2.30075414
   7.43728360  5.20892496  9.17122853
  -0.35567463  2.52690481  4.59249823
  -2.37172776 -1.13943415 11.45410453
  -2.19877572 10.04029543  4.58303001
  -4.16282477  6.37417331 11.46475852
   6.97444912  2.52722209  4.59626830
   4.99568249 -1.13445627 11.47356769
   5.17106875 10.04210451  4.59928093
   3.17945383  6.38287044 11.46565082
   5.03007935  2.30839136  0.10313080
   3.08973782 -1.44213863  7.16127268
   3.16693241  9.88036980  0.07170228
   1.24348212  6.21781877  6.97039399
  12.36030089  2.30923916  0.10118258
  10.42548875 -1.32346206  6.99951280
  10.60055763  9.83342585  0.10969834
   8.56616611  6.18981814  6.97977452
  -1.48541570  1.55352067  6.77964168
  -3.47449768 -2.10871448 13.66073115
  -3.29623691  9.06281001  6.78754923
  -5.26748149  5.39885546 13.65958295
   5.83632652  1.54326862  6.77407632
   3.85237042 -2.09699707 13.66680979
   4.01456971  9.07465437  6.77961424
   2.04210241  5.42132058 13.65837029
   4.84591274 -1.07093796  2.04912899
   2.83733728 -4.71126304  8.97739218
   3.04084222  6.43272680  2.09458832
   1.07509215  2.78841625  8.97759482
  12.17194399 -1.09869104  2.10623278
  10.19610382 -4.75308620  9.00872209
  10.37732221  6.41436586  2.11758565
   8.39681612  2.77244347  9.00800649
  -1.31071975  4.97081646  4.76564773
  -3.32555107  1.29935888 11.64237235
  -3.16948957 12.48221294  4.73727176
  -5.09189210  8.82975531 11.63198305
   6.01279476  4.96416924  4.77347426
   4.12489045  1.34956457 11.62548977
   4.26903956 12.50377555  4.76884944
   2.22922469  8.82522942 11.65531262
   3.78675859 -0.22558618  4.27122961
   1.73313451 -3.95565599 11.22895261
   1.93300828  7.26313547  4.31535600
  -0.05827079  3.62321826 11.18493877
  11.05453969 -0.26919136  4.32378593
   9.05815531 -3.91258286 11.20873023
   9.25387479  7.26122515  4.32735943
   7.25254279  3.59832378 11.20699422
  -0.18467339  4.13203001  2.55747388
  -2.21594908  0.47657898  9.41315392
  -2.04903960 11.63359648  2.52845534
  -3.96924776  7.97013443  9.43240448
   7.13552979  4.14020834  2.56008431
   5.19744196  0.45891421  9.42391978
   5.36268700 11.64256204  2.55769652
   3.34207760  8.00900720  9.43552028
   3.66689478  3.88398309  1.71033800
   1.66756060  0.22285294  8.61498170
   1.84455550 11.40169720  1.73836342
  -0.12063068  7.76713479  8.59917780
  11.01522557  3.86692989  1.73512989
   9.07822075  0.23796363  8.63033289
   9.25653163 11.40129434  1.74340066
   7.21191909  7.73146021  8.62047373
  -0.13671351 -0.00143948  5.15265502
  -2.13266911 -3.65494934 12.01105928
  -1.94082988  7.52221101  5.14843980
  -3.93412368  3.84702229 12.01585035
   7.22242553  0.00530252  5.15195313
   5.18603359 -3.66592811 12.04069730
   5.37480214  7.51317259  5.16300880
   3.37733008  3.85630005 12.02852898
   1.30852570  4.54668814  4.73002875
  -0.72817838  0.89580403 11.57195620
  -0.56801044 12.07696486  4.69551563
  -2.47599475  8.36927753 11.61644725
   8.63635123  4.54464481  4.72782635
   6.70436231  0.85401824 11.59601279
   6.86767936 12.04209139  4.73130072
   4.84761321  8.39812087 11.60316032
   2.22194983 -0.68100200  2.14283054
   0.21444448 -4.34950739  9.06285663
   0.42381501  6.85253403  2.15276243
  -1.54658040  3.20209246  9.02311278
   9.55283483 -0.67076529  2.15536167
   7.58136778 -4.30651856  9.02469022
   7.76282972  6.86051223  2.15196526
   5.77281883  3.18843299  9.02803623
   1.16417338  1.76646848  6.57722512
  -0.83331848 -1.87292973 13.44119787
  -0.65405483  9.31304668  6.57049465
  -2.61778791  5.60884758 13.42975752
   8.48379807  1.77691457  6.59839948
   6.49771119 -1.89616120 13.46414599
   6.66500349  9.28139192  6.59749988
   4.68870678  5.61464722 13.45996287
   2.37579346  2.10958383  0.27798212
   0.41728833 -1.56493561  7.16504879
   0.54840420  9.61873367  0.30613364
  -1.40148090  5.97860192  7.17455111
   9.71219530  2.09551747  0.30715397
   7.79958771 -1.52416912  7.18908884
   7.97714334  9.64160352  0.30186936
   5.91931457  5.96099448  7.18450715
   3.84417419 -1.55740659  5.49613378



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


 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         1768
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   517298. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      19250. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      4.3709: real time      4.3940
 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:
 number of electron    1124.9999998 magnetization       3.0000006
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          795 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0106: real time      0.0109


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




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


    POTLOK:  cpu time      0.0529: real time      0.0533
    SETDIJ:  cpu time      0.0935: real time      0.0938
    TRIAL :  cpu time     92.8971: real time     93.6561
    CORREC:  cpu time     84.6704: real time     85.2670
    CHARGE:  cpu time      0.2017: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    177.9332: real time    179.2920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2156216E+04  (-0.3094808E-02)
 number of electron    1124.9999997 magnetization       3.0000006
 augmentation part      144.4581086 magnetization       2.2102908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27388.69599528
  -exchange      EXHF   =      4798.72064180
  -V(xc)+E(xc)   XCENC  =      1949.53846892
  PAW double counting   =    315980.87046944  -315150.25878386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.62789569
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.21552605 eV

  energy without entropy =    -2156.21552605  energy(sigma->0) =    -2156.21552605
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0511: real time      0.0514
    SETDIJ:  cpu time      0.0941: real time      0.0948
    TRIAL :  cpu time     92.4964: real time     93.2496
    CORREC:  cpu time     84.6171: real time     85.2276
    CHARGE:  cpu time      0.2042: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time    177.4641: real time    178.8422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3094808E-02  (-0.5490772E-03)
 number of electron    1124.9999997 magnetization       3.0000006
 augmentation part      144.4582005 magnetization       2.2102125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27388.82150945
  -exchange      EXHF   =      4798.72038220
  -V(xc)+E(xc)   XCENC  =      1949.53891023
  PAW double counting   =    315982.56770739  -315151.95676214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.50491771
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.21862086 eV

  energy without entropy =    -2156.21862086  energy(sigma->0) =    -2156.21862086
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0509: real time      0.0514
    SETDIJ:  cpu time      0.0939: real time      0.0946
    TRIAL :  cpu time     92.7200: real time     93.4449
    CORREC:  cpu time     84.7183: real time     85.3327
    CHARGE:  cpu time      0.2011: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    177.7854: real time    179.1385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5490778E-03  (-0.1012499E-03)
 number of electron    1124.9999997 magnetization       3.0000006
 augmentation part      144.4582094 magnetization       2.2102099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27388.82123320
  -exchange      EXHF   =      4798.72225225
  -V(xc)+E(xc)   XCENC  =      1949.53956000
  PAW double counting   =    315983.10278043  -315152.49079506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.50930298
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.21916994 eV

  energy without entropy =    -2156.21916994  energy(sigma->0) =    -2156.21916994
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0518: real time      0.0522
    SETDIJ:  cpu time      0.0942: real time      0.0946
    TRIAL :  cpu time     92.7612: real time     93.4820
    CORREC:  cpu time     84.6117: real time     85.2197
    CHARGE:  cpu time      0.2015: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    177.7218: real time    179.0554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012501E-03  (-0.2337505E-04)
 number of electron    1124.9999997 magnetization       3.0000006
 augmentation part      144.4581879 magnetization       2.2102096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27388.81042904
  -exchange      EXHF   =      4798.72166249
  -V(xc)+E(xc)   XCENC  =      1949.53908535
  PAW double counting   =    315981.25215684  -315150.64049581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51881964
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.21927119 eV

  energy without entropy =    -2156.21927119  energy(sigma->0) =    -2156.21927119
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0501: real time      0.0504
    SETDIJ:  cpu time      0.0938: real time      0.0945
    TRIAL :  cpu time     92.6868: real time     93.3973
    CORREC:  cpu time     84.6544: real time     85.2685
    CHARGE:  cpu time      0.1990: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time    177.6852: real time    179.0219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2337467E-04  (-0.8233705E-05)
 number of electron    1124.9999997 magnetization       3.0000006
 augmentation part      144.4582212 magnetization       2.2102164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27388.81447551
  -exchange      EXHF   =      4798.72224338
  -V(xc)+E(xc)   XCENC  =      1949.53929608
  PAW double counting   =    315981.75838743  -315151.14610013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51621444
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.21929456 eV

  energy without entropy =    -2156.21929456  energy(sigma->0) =    -2156.21929456
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0498: real time      0.0501
    SETDIJ:  cpu time      0.0938: real time      0.0945
    TRIAL :  cpu time     92.7027: real time     93.4135
    CORREC:  cpu time     84.6974: real time     85.3468
    CHARGE:  cpu time      0.2012: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    177.7544: real time    179.1191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8233529E-05  (-0.3955661E-05)
 number of electron    1124.9999997 magnetization       3.0000006
 augmentation part      144.4582233 magnetization       2.2102131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27388.81821406
  -exchange      EXHF   =      4798.72261616
  -V(xc)+E(xc)   XCENC  =      1949.53947217
  PAW double counting   =    315982.93237347  -315152.32041092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51270825
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.21930280 eV

  energy without entropy =    -2156.21930280  energy(sigma->0) =    -2156.21930280
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0500: real time      0.0507
    SETDIJ:  cpu time      0.0944: real time      0.0948
    TRIAL :  cpu time     92.7752: real time     93.4817
    CORREC:  cpu time     84.7184: real time     85.3319
    CHARGE:  cpu time      0.2011: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    177.8402: real time    179.1696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3955599E-05  (-0.2061603E-05)
 number of electron    1124.9999997 magnetization       3.0000006
 augmentation part      144.4582033 magnetization       2.2102034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27388.82106506
  -exchange      EXHF   =      4798.72278430
  -V(xc)+E(xc)   XCENC  =      1949.53954354
  PAW double counting   =    315983.53274124  -315152.92087806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51000134
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.21930675 eV

  energy without entropy =    -2156.21930675  energy(sigma->0) =    -2156.21930675
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0489: real time      0.0492
    SETDIJ:  cpu time      0.0934: real time      0.0941
    TRIAL :  cpu time     92.6935: real time     93.4005
    CORREC:  cpu time     84.6202: real time     85.2335
    CHARGE:  cpu time      0.2010: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    177.6583: real time    178.9840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2061742E-05  (-0.9964455E-06)
 number of electron    1124.9999997 magnetization       3.0000006
 augmentation part      144.4582016 magnetization       2.2102011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27388.82107904
  -exchange      EXHF   =      4798.72270679
  -V(xc)+E(xc)   XCENC  =      1949.53948842
  PAW double counting   =    315983.35152763  -315152.73950752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51001372
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.21930881 eV

  energy without entropy =    -2156.21930881  energy(sigma->0) =    -2156.21930881
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0487: real time      0.0491
    SETDIJ:  cpu time      0.0939: real time      0.0945
    TRIAL :  cpu time     92.6130: real time     93.3300
    CORREC:  cpu time     84.7183: real time     85.3244
    EDDIAG:  cpu time     84.2346: real time     84.8408
    CHARGE:  cpu time      0.2098: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time    261.9197: real time    263.8545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9962878E-06  (-0.4991386E-06)
 number of electron    1124.9999997 magnetization       3.0000006
 augmentation part      144.4582091 magnetization       2.2102009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27388.82054349
  -exchange      EXHF   =      4798.72268403
  -V(xc)+E(xc)   XCENC  =      1949.53944973
  PAW double counting   =    315983.06913758  -315152.45717095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51037628
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.21930981 eV

  energy without entropy =    -2156.21930981  energy(sigma->0) =    -2156.21930981
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9441


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -6.4405       2  -6.1415       3  -6.4367       4  -6.3929       5  -6.4096
       6  -6.3377       7  -6.3717       8  -6.4044       9  -6.4052      10  -6.3589
      11  -6.3598      12  -6.3743      13  -6.4061      14  -6.1738      15  -6.1971
      16  -6.4381      17 -69.3330      18 -69.4146      19 -69.6366      20 -69.3548
      21 -69.4042      22 -69.4058      23 -69.3641      24 -69.4054      25 -69.4128
      26 -69.4205      27 -69.3741      28 -69.3905      29 -69.4104      30 -69.4140
      31 -69.4319      32 -84.0182      33 -84.0609      34 -84.0444      35 -84.0474
      36 -84.0198      37 -84.0207      38 -84.0482      39 -84.0147      40 -84.0102
      41 -84.0299      42 -84.0349      43 -84.0064      44 -83.8697      45 -84.0258
      46 -84.0338      47 -84.1761      48 -83.9868      49 -83.9593      50 -84.0484
      51 -84.0436      52 -84.0227      53 -83.9570      54 -84.0158      55 -84.0328
      56 -84.0351      57 -84.0378      58 -84.0427      59 -84.0299      60 -84.0056
      61 -84.0018      62 -84.0114      63 -84.0769      64 -83.6899      65 -83.6042
      66 -83.6899      67 -83.7612      68 -83.6911      69 -83.6840      70 -83.6900
      71 -83.6906      72 -83.6956      73 -83.6858      74 -83.7031      75 -83.6927
      76 -83.6841      77 -83.6851      78 -83.6603      79 -83.7031      80 -64.7116
      81 -64.7644      82 -64.7642      83 -64.7251      84 -64.6431      85 -64.7615
      86 -64.7756      87 -63.9841      88 -64.7164      89 -64.7773      90 -64.7805
      91 -64.7521      92 -64.7523      93 -64.7599      94 -64.7743      95 -64.7488
      96 -65.5755      97 -65.5027      98 -65.6016      99 -65.6170     100 -65.5721
     101 -65.5679     102 -65.5923     103 -65.5853     104 -65.5851     105 -65.6003
     106 -65.6165     107 -65.5796     108 -65.5736     109 -65.5688     110 -65.5475
     111 -65.6104     112 -64.6358     113 -64.6994     114 -64.7403     115 -64.6596
     116 -64.6617     117 -64.6177     118 -64.6650     119 -64.6667     120 -64.6661
     121 -64.6554     122 -64.6546     123 -64.6708     124 -64.6438     125 -64.6027
     126 -64.6468     127 -64.6676     128 -65.4902     129 -65.4218     130 -65.4391
     131 -65.4937     132 -65.4642     133 -65.4426     134 -65.4450     135 -65.4494
     136 -65.4577     137 -65.4802     138 -65.4775     139 -65.4609     140 -65.4582
     141 -65.5158     142 -65.4091     143 -65.4513     144 -64.7035     145 -64.3295
     146 -64.4314     147 -64.5837     148 -64.4295     149 -64.4140     150 -64.4218
     151 -64.4426     152 -64.4327     153 -64.4523     154 -64.4658     155 -64.4262
     156 -64.4139     157 -64.4315     158 -64.4217     159 -64.4382     160 -65.4415
     161 -65.4705     162 -65.4785     163 -65.4436     164 -65.4384     165 -65.4312
     166 -65.4620     167 -65.4459     168 -65.4654     169 -65.4439     170 -65.4447
     171 -65.4645     172 -65.4076     173 -65.4191     174 -65.4279     175 -65.5785
     176 -64.4093     177 -64.4579     178 -64.6860     179 -64.4053     180 -64.4013
     181 -64.4080     182 -64.3945     183 -64.4107     184 -64.4601     185 -64.3536
     186 -64.4018     187 -64.4449     188 -64.4029     189 -64.3947     190 -64.3851
     191 -64.4071     192 -65.5464     193 -65.5223     194 -65.5241     195 -65.5464
     196 -65.5262     197 -65.5051     198 -65.5178     199 -65.5655     200 -65.5312
     201 -65.5636     202 -65.5593     203 -65.5290     204 -65.5227     205 -65.4461
     206 -65.5822     207 -65.5365     208 -41.6534



 E-fermi :  -0.8778     XC(G=0):  -6.7126     alpha+bet : -9.1957

 Fermi energy:        -1.5507003334

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8052      1.00000
      2     -23.7796      1.00000
      3     -23.7680      1.00000
      4     -23.7539      1.00000
      5     -23.6516      1.00000
      6     -23.6325      1.00000
      7     -23.6305      1.00000
      8     -23.6133      1.00000
      9     -23.3894      1.00000
     10     -23.3594      1.00000
     11     -23.3519      1.00000
     12     -23.3270      1.00000
     13     -23.3164      1.00000
     14     -23.2977      1.00000
     15     -23.2780      1.00000
     16     -23.2617      1.00000
     17     -23.0876      1.00000
     18     -23.0608      1.00000
     19     -23.0467      1.00000
     20     -23.0395      1.00000
     21     -23.0249      1.00000
     22     -23.0216      1.00000
     23     -23.0182      1.00000
     24     -23.0031      1.00000
     25     -23.0003      1.00000
     26     -22.9833      1.00000
     27     -22.9734      1.00000
     28     -22.9580      1.00000
     29     -22.6402      1.00000
     30     -22.6102      1.00000
     31     -22.5869      1.00000
     32     -22.5658      1.00000
     33     -22.4714      1.00000
     34     -22.4082      1.00000
     35     -22.3845      1.00000
     36     -22.3696      1.00000
     37     -22.3671      1.00000
     38     -22.3527      1.00000
     39     -22.3283      1.00000
     40     -22.3236      1.00000
     41     -22.3126      1.00000
     42     -22.3096      1.00000
     43     -22.2849      1.00000
     44     -22.2745      1.00000
     45     -21.8903      1.00000
     46     -21.8632      1.00000
     47     -21.8588      1.00000
     48     -21.8545      1.00000
     49     -21.8529      1.00000
     50     -21.8422      1.00000
     51     -21.8413      1.00000
     52     -21.8331      1.00000
     53     -21.8302      1.00000
     54     -21.8290      1.00000
     55     -21.8153      1.00000
     56     -21.8135      1.00000
     57     -21.8130      1.00000
     58     -21.8105      1.00000
     59     -21.8089      1.00000
     60     -21.8067      1.00000
     61     -21.7985      1.00000
     62     -21.7967      1.00000
     63     -21.7951      1.00000
     64     -21.7788      1.00000
     65     -21.7411      1.00000
     66     -21.5560      1.00000
     67     -21.5186      1.00000
     68     -21.4989      1.00000
     69     -21.4945      1.00000
     70     -21.4758      1.00000
     71     -21.4273      1.00000
     72     -21.4125      1.00000
     73     -21.4001      1.00000
     74     -21.3831      1.00000
     75     -21.3777      1.00000
     76     -21.3660      1.00000
     77     -21.3564      1.00000
     78     -21.3501      1.00000
     79     -21.3446      1.00000
     80     -21.2709      1.00000
     81     -21.2359      1.00000
     82     -21.1686      1.00000
     83     -21.1466      1.00000
     84     -21.1190      1.00000
     85     -21.1097      1.00000
     86     -21.1049      1.00000
     87     -21.0888      1.00000
     88     -21.0789      1.00000
     89     -21.0585      1.00000
     90     -21.0558      1.00000
     91     -21.0451      1.00000
     92     -21.0378      1.00000
     93     -21.0143      1.00000
     94     -21.0083      1.00000
     95     -21.0066      1.00000
     96     -20.9955      1.00000
     97     -20.9884      1.00000
     98     -20.9787      1.00000
     99     -20.9758      1.00000
    100     -20.9657      1.00000
    101     -20.9583      1.00000
    102     -20.9533      1.00000
    103     -20.9447      1.00000
    104     -20.9352      1.00000
    105     -20.9344      1.00000
    106     -20.9254      1.00000
    107     -20.9237      1.00000
    108     -20.9121      1.00000
    109     -20.9039      1.00000
    110     -20.8993      1.00000
    111     -20.8484      1.00000
    112     -20.8076      1.00000
    113     -20.7699      1.00000
    114     -20.7517      1.00000
    115     -20.7470      1.00000
    116     -20.7405      1.00000
    117     -20.7326      1.00000
    118     -20.7264      1.00000
    119     -20.7188      1.00000
    120     -20.6359      1.00000
    121     -20.6347      1.00000
    122     -20.5717      1.00000
    123     -20.5614      1.00000
    124     -20.5533      1.00000
    125     -20.5530      1.00000
    126     -20.5453      1.00000
    127     -20.5314      1.00000
    128     -19.7355      1.00000
    129     -13.7301      1.00000
    130     -13.7270      1.00000
    131     -13.7186      1.00000
    132     -13.7093      1.00000
    133     -13.7027      1.00000
    134     -13.6992      1.00000
    135     -13.6976      1.00000
    136     -13.6964      1.00000
    137     -13.6939      1.00000
    138     -13.6913      1.00000
    139     -13.6841      1.00000
    140     -13.6774      1.00000
    141     -13.6757      1.00000
    142     -13.6731      1.00000
    143     -13.6660      1.00000
    144     -13.6656      1.00000
    145     -13.6643      1.00000
    146     -13.6601      1.00000
    147     -13.6593      1.00000
    148     -13.6564      1.00000
    149     -13.6548      1.00000
    150     -13.6539      1.00000
    151     -13.6502      1.00000
    152     -13.6430      1.00000
    153     -13.6424      1.00000
    154     -13.6364      1.00000
    155     -13.6290      1.00000
    156     -13.6282      1.00000
    157     -13.6276      1.00000
    158     -13.6244      1.00000
    159     -13.6241      1.00000
    160     -13.6177      1.00000
    161     -13.6130      1.00000
    162     -13.6077      1.00000
    163     -13.5933      1.00000
    164     -13.5902      1.00000
    165     -13.5813      1.00000
    166     -13.5744      1.00000
    167     -13.5558      1.00000
    168     -13.5054      1.00000
    169     -13.4755      1.00000
    170     -13.4542      1.00000
    171     -13.4489      1.00000
    172     -13.4455      1.00000
    173     -13.4333      1.00000
    174     -13.4207      1.00000
    175     -13.4057      1.00000
    176     -13.3533      1.00000
    177     -11.8090      1.00000
    178     -11.6950      1.00000
    179     -11.6329      1.00000
    180     -11.5926      1.00000
    181     -11.2122      1.00000
    182     -11.2019      1.00000
    183     -11.0868      1.00000
    184     -11.0803      1.00000
    185     -11.0299      1.00000
    186     -10.9625      1.00000
    187     -10.9545      1.00000
    188     -10.9149      1.00000
    189     -10.9012      1.00000
    190     -10.8385      1.00000
    191     -10.8079      1.00000
    192     -10.7463      1.00000
    193     -10.4090      1.00000
    194     -10.3762      1.00000
    195     -10.3253      1.00000
    196     -10.3122      1.00000
    197     -10.2693      1.00000
    198     -10.2354      1.00000
    199     -10.1909      1.00000
    200     -10.1597      1.00000
    201     -10.0804      1.00000
    202     -10.0599      1.00000
    203     -10.0407      1.00000
    204     -10.0226      1.00000
    205      -9.4627      1.00000
    206      -9.2909      1.00000
    207      -9.1703      1.00000
    208      -9.1566      1.00000
    209      -9.1351      1.00000
    210      -9.1212      1.00000
    211      -9.1106      1.00000
    212      -9.0943      1.00000
    213      -9.0913      1.00000
    214      -9.0379      1.00000
    215      -9.0121      1.00000
    216      -8.9106      1.00000
    217      -8.8729      1.00000
    218      -8.7343      1.00000
    219      -8.6745      1.00000
    220      -8.6182      1.00000
    221      -8.5179      1.00000
    222      -8.4108      1.00000
    223      -8.3181      1.00000
    224      -8.2730      1.00000
    225      -8.2518      1.00000
    226      -8.2369      1.00000
    227      -8.2300      1.00000
    228      -8.2220      1.00000
    229      -8.2088      1.00000
    230      -8.2076      1.00000
    231      -8.1703      1.00000
    232      -8.1628      1.00000
    233      -8.1361      1.00000
    234      -8.1087      1.00000
    235      -8.0959      1.00000
    236      -8.0738      1.00000
    237      -8.0580      1.00000
    238      -8.0388      1.00000
    239      -8.0281      1.00000
    240      -8.0069      1.00000
    241      -7.9909      1.00000
    242      -7.9678      1.00000
    243      -7.9493      1.00000
    244      -7.9147      1.00000
    245      -7.8638      1.00000
    246      -7.8476      1.00000
    247      -7.8370      1.00000
    248      -7.8006      1.00000
    249      -7.7899      1.00000
    250      -7.7697      1.00000
    251      -7.7670      1.00000
    252      -7.7129      1.00000
    253      -7.6916      1.00000
    254      -7.6845      1.00000
    255      -7.6727      1.00000
    256      -7.6428      1.00000
    257      -7.5928      1.00000
    258      -7.2972      1.00000
    259      -7.1075      1.00000
    260      -7.0492      1.00000
    261      -7.0466      1.00000
    262      -7.0238      1.00000
    263      -7.0163      1.00000
    264      -7.0092      1.00000
    265      -6.9943      1.00000
    266      -6.9793      1.00000
    267      -6.9768      1.00000
    268      -6.9633      1.00000
    269      -6.9554      1.00000
    270      -6.9014      1.00000
    271      -6.8866      1.00000
    272      -6.8441      1.00000
    273      -6.8365      1.00000
    274      -6.8286      1.00000
    275      -6.8240      1.00000
    276      -6.8115      1.00000
    277      -6.7968      1.00000
    278      -6.7735      1.00000
    279      -6.7388      1.00000
    280      -6.6856      1.00000
    281      -6.6720      1.00000
    282      -6.6647      1.00000
    283      -6.6557      1.00000
    284      -6.6474      1.00000
    285      -6.6318      1.00000
    286      -6.6066      1.00000
    287      -6.5796      1.00000
    288      -6.5630      1.00000
    289      -6.5417      1.00000
    290      -6.5320      1.00000
    291      -6.5098      1.00000
    292      -6.4990      1.00000
    293      -6.4662      1.00000
    294      -6.4497      1.00000
    295      -6.4341      1.00000
    296      -6.4178      1.00000
    297      -6.4015      1.00000
    298      -6.3830      1.00000
    299      -6.3702      1.00000
    300      -6.3543      1.00000
    301      -6.3421      1.00000
    302      -6.3353      1.00000
    303      -6.3024      1.00000
    304      -6.2613      1.00000
    305      -6.2121      1.00000
    306      -6.1967      1.00000
    307      -6.1238      1.00000
    308      -6.0982      1.00000
    309      -6.0438      1.00000
    310      -6.0138      1.00000
    311      -6.0020      1.00000
    312      -5.9930      1.00000
    313      -5.9625      1.00000
    314      -5.9074      1.00000
    315      -5.8072      1.00000
    316      -5.7636      1.00000
    317      -5.6937      1.00000
    318      -5.6590      1.00000
    319      -5.6410      1.00000
    320      -5.6353      1.00000
    321      -5.6186      1.00000
    322      -5.6092      1.00000
    323      -5.5729      1.00000
    324      -5.5583      1.00000
    325      -5.5445      1.00000
    326      -5.5242      1.00000
    327      -5.4970      1.00000
    328      -5.4813      1.00000
    329      -5.4458      1.00000
    330      -5.4144      1.00000
    331      -5.3898      1.00000
    332      -5.3366      1.00000
    333      -5.3179      1.00000
    334      -5.2973      1.00000
    335      -5.2485      1.00000
    336      -5.2342      1.00000
    337      -5.2143      1.00000
    338      -5.1981      1.00000
    339      -5.1794      1.00000
    340      -5.1752      1.00000
    341      -5.1680      1.00000
    342      -5.1598      1.00000
    343      -5.1566      1.00000
    344      -5.1442      1.00000
    345      -5.1315      1.00000
    346      -5.1136      1.00000
    347      -5.1040      1.00000
    348      -5.0875      1.00000
    349      -5.0530      1.00000
    350      -5.0289      1.00000
    351      -5.0196      1.00000
    352      -5.0043      1.00000
    353      -5.0026      1.00000
    354      -4.9959      1.00000
    355      -4.9764      1.00000
    356      -4.9713      1.00000
    357      -4.9538      1.00000
    358      -4.9466      1.00000
    359      -4.9326      1.00000
    360      -4.9151      1.00000
    361      -4.8992      1.00000
    362      -4.8935      1.00000
    363      -4.8777      1.00000
    364      -4.8430      1.00000
    365      -4.8389      1.00000
    366      -4.8090      1.00000
    367      -4.8044      1.00000
    368      -4.8032      1.00000
    369      -4.7907      1.00000
    370      -4.7569      1.00000
    371      -4.7430      1.00000
    372      -4.7378      1.00000
    373      -4.7055      1.00000
    374      -4.6936      1.00000
    375      -4.6893      1.00000
    376      -4.6859      1.00000
    377      -4.6809      1.00000
    378      -4.6694      1.00000
    379      -4.6558      1.00000
    380      -4.6428      1.00000
    381      -4.6384      1.00000
    382      -4.6263      1.00000
    383      -4.6108      1.00000
    384      -4.5994      1.00000
    385      -4.5895      1.00000
    386      -4.5804      1.00000
    387      -4.5692      1.00000
    388      -4.5513      1.00000
    389      -4.5315      1.00000
    390      -4.5165      1.00000
    391      -4.4907      1.00000
    392      -4.4576      1.00000
    393      -4.4347      1.00000
    394      -4.4120      1.00000
    395      -4.4017      1.00000
    396      -4.3982      1.00000
    397      -4.3768      1.00000
    398      -4.3656      1.00000
    399      -4.3570      1.00000
    400      -4.3460      1.00000
    401      -4.3401      1.00000
    402      -4.3372      1.00000
    403      -4.3083      1.00000
    404      -4.2557      1.00000
    405      -4.2471      1.00000
    406      -4.2377      1.00000
    407      -4.2087      1.00000
    408      -4.1995      1.00000
    409      -4.1801      1.00000
    410      -4.1676      1.00000
    411      -4.1523      1.00000
    412      -4.1315      1.00000
    413      -4.1258      1.00000
    414      -4.1204      1.00000
    415      -4.1145      1.00000
    416      -4.1091      1.00000
    417      -4.0861      1.00000
    418      -4.0697      1.00000
    419      -4.0161      1.00000
    420      -4.0113      1.00000
    421      -4.0041      1.00000
    422      -3.9886      1.00000
    423      -3.9629      1.00000
    424      -3.9245      1.00000
    425      -3.9153      1.00000
    426      -3.9035      1.00000
    427      -3.8871      1.00000
    428      -3.8574      1.00000
    429      -3.8482      1.00000
    430      -3.8327      1.00000
    431      -3.8233      1.00000
    432      -3.8149      1.00000
    433      -3.8034      1.00000
    434      -3.7873      1.00000
    435      -3.7713      1.00000
    436      -3.7572      1.00000
    437      -3.7471      1.00000
    438      -3.7413      1.00000
    439      -3.7287      1.00000
    440      -3.7149      1.00000
    441      -3.7112      1.00000
    442      -3.6929      1.00000
    443      -3.6834      1.00000
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    451      -3.5733      1.00000
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    724      11.3356      0.00000
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    728      11.4012      0.00000
    729      11.4180      0.00000
    730      11.4364      0.00000
    731      11.4701      0.00000
    732      11.4768      0.00000
    733      11.5022      0.00000
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    736      11.5595      0.00000
    737      11.5665      0.00000
    738      11.5876      0.00000
    739      11.5929      0.00000
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    765      11.9590      0.00000
    766      11.9715      0.00000
    767      11.9905      0.00000
    768      12.0013      0.00000
 Fermi energy:        -0.8777671326

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8047      1.00000
      2     -23.7793      1.00000
      3     -23.7670      1.00000
      4     -23.7524      1.00000
      5     -23.6515      1.00000
      6     -23.6320      1.00000
      7     -23.6298      1.00000
      8     -23.6112      1.00000
      9     -23.3879      1.00000
     10     -23.3588      1.00000
     11     -23.3506      1.00000
     12     -23.3260      1.00000
     13     -23.3154      1.00000
     14     -23.2970      1.00000
     15     -23.2764      1.00000
     16     -23.2606      1.00000
     17     -23.0853      1.00000
     18     -23.0603      1.00000
     19     -23.0442      1.00000
     20     -23.0394      1.00000
     21     -23.0244      1.00000
     22     -23.0210      1.00000
     23     -23.0181      1.00000
     24     -23.0030      1.00000
     25     -22.9981      1.00000
     26     -22.9814      1.00000
     27     -22.9732      1.00000
     28     -22.9546      1.00000
     29     -22.6384      1.00000
     30     -22.6094      1.00000
     31     -22.5851      1.00000
     32     -22.5652      1.00000
     33     -22.4699      1.00000
     34     -22.4071      1.00000
     35     -22.3828      1.00000
     36     -22.3689      1.00000
     37     -22.3660      1.00000
     38     -22.3517      1.00000
     39     -22.3274      1.00000
     40     -22.3224      1.00000
     41     -22.3115      1.00000
     42     -22.3078      1.00000
     43     -22.2842      1.00000
     44     -22.2722      1.00000
     45     -21.8903      1.00000
     46     -21.8628      1.00000
     47     -21.8588      1.00000
     48     -21.8549      1.00000
     49     -21.8528      1.00000
     50     -21.8421      1.00000
     51     -21.8416      1.00000
     52     -21.8331      1.00000
     53     -21.8301      1.00000
     54     -21.8294      1.00000
     55     -21.8151      1.00000
     56     -21.8135      1.00000
     57     -21.8129      1.00000
     58     -21.8105      1.00000
     59     -21.8088      1.00000
     60     -21.8066      1.00000
     61     -21.7977      1.00000
     62     -21.7964      1.00000
     63     -21.7939      1.00000
     64     -21.7773      1.00000
     65     -21.7381      1.00000
     66     -21.5544      1.00000
     67     -21.5176      1.00000
     68     -21.4968      1.00000
     69     -21.4936      1.00000
     70     -21.4747      1.00000
     71     -21.4265      1.00000
     72     -21.4121      1.00000
     73     -21.3990      1.00000
     74     -21.3828      1.00000
     75     -21.3776      1.00000
     76     -21.3656      1.00000
     77     -21.3563      1.00000
     78     -21.3498      1.00000
     79     -21.3446      1.00000
     80     -21.2653      1.00000
     81     -21.2163      1.00000
     82     -21.1542      1.00000
     83     -21.1400      1.00000
     84     -21.1150      1.00000
     85     -21.1041      1.00000
     86     -21.0946      1.00000
     87     -21.0835      1.00000
     88     -21.0687      1.00000
     89     -21.0568      1.00000
     90     -21.0483      1.00000
     91     -21.0332      1.00000
     92     -21.0153      1.00000
     93     -21.0095      1.00000
     94     -21.0039      1.00000
     95     -20.9933      1.00000
     96     -20.9928      1.00000
     97     -20.9796      1.00000
     98     -20.9752      1.00000
     99     -20.9710      1.00000
    100     -20.9649      1.00000
    101     -20.9552      1.00000
    102     -20.9512      1.00000
    103     -20.9427      1.00000
    104     -20.9346      1.00000
    105     -20.9312      1.00000
    106     -20.9176      1.00000
    107     -20.9082      1.00000
    108     -20.9034      1.00000
    109     -20.8909      1.00000
    110     -20.8774      1.00000
    111     -20.8075      1.00000
    112     -20.7558      1.00000
    113     -20.7478      1.00000
    114     -20.7408      1.00000
    115     -20.7335      1.00000
    116     -20.7266      1.00000
    117     -20.7195      1.00000
    118     -20.7138      1.00000
    119     -20.6801      1.00000
    120     -20.6347      1.00000
    121     -20.5768      1.00000
    122     -20.5715      1.00000
    123     -20.5613      1.00000
    124     -20.5533      1.00000
    125     -20.5530      1.00000
    126     -20.5453      1.00000
    127     -20.5313      1.00000
    128     -19.7355      1.00000
    129     -13.7301      1.00000
    130     -13.7269      1.00000
    131     -13.7187      1.00000
    132     -13.7093      1.00000
    133     -13.7027      1.00000
    134     -13.6993      1.00000
    135     -13.6976      1.00000
    136     -13.6964      1.00000
    137     -13.6939      1.00000
    138     -13.6912      1.00000
    139     -13.6841      1.00000
    140     -13.6774      1.00000
    141     -13.6757      1.00000
    142     -13.6731      1.00000
    143     -13.6660      1.00000
    144     -13.6656      1.00000
    145     -13.6643      1.00000
    146     -13.6601      1.00000
    147     -13.6592      1.00000
    148     -13.6565      1.00000
    149     -13.6548      1.00000
    150     -13.6540      1.00000
    151     -13.6501      1.00000
    152     -13.6430      1.00000
    153     -13.6425      1.00000
    154     -13.6364      1.00000
    155     -13.6290      1.00000
    156     -13.6282      1.00000
    157     -13.6276      1.00000
    158     -13.6244      1.00000
    159     -13.6241      1.00000
    160     -13.6177      1.00000
    161     -13.6130      1.00000
    162     -13.6077      1.00000
    163     -13.5933      1.00000
    164     -13.5902      1.00000
    165     -13.5813      1.00000
    166     -13.5744      1.00000
    167     -13.5558      1.00000
    168     -13.5054      1.00000
    169     -13.4751      1.00000
    170     -13.4535      1.00000
    171     -13.4489      1.00000
    172     -13.4455      1.00000
    173     -13.4333      1.00000
    174     -13.4207      1.00000
    175     -13.4051      1.00000
    176     -13.3532      1.00000
    177     -11.8069      1.00000
    178     -11.6920      1.00000
    179     -11.6297      1.00000
    180     -11.5865      1.00000
    181     -11.2117      1.00000
    182     -11.1974      1.00000
    183     -11.0866      1.00000
    184     -11.0720      1.00000
    185     -11.0263      1.00000
    186     -10.9584      1.00000
    187     -10.9487      1.00000
    188     -10.9112      1.00000
    189     -10.8973      1.00000
    190     -10.8332      1.00000
    191     -10.8033      1.00000
    192     -10.7380      1.00000
    193     -10.3996      1.00000
    194     -10.3692      1.00000
    195     -10.3215      1.00000
    196     -10.3043      1.00000
    197     -10.2669      1.00000
    198     -10.2331      1.00000
    199     -10.1885      1.00000
    200     -10.1522      1.00000
    201     -10.0745      1.00000
    202     -10.0521      1.00000
    203     -10.0404      1.00000
    204     -10.0122      1.00000
    205      -9.4584      1.00000
    206      -9.2839      1.00000
    207      -9.1606      1.00000
    208      -9.1459      1.00000
    209      -9.1299      1.00000
    210      -9.1013      1.00000
    211      -9.0947      1.00000
    212      -9.0914      1.00000
    213      -9.0805      1.00000
    214      -9.0297      1.00000
    215      -9.0065      1.00000
    216      -8.9018      1.00000
    217      -8.8524      1.00000
    218      -8.7215      1.00000
    219      -8.6659      1.00000
    220      -8.6113      1.00000
    221      -8.4977      1.00000
    222      -8.4039      1.00000
    223      -8.3161      1.00000
    224      -8.2714      1.00000
    225      -8.2486      1.00000
    226      -8.2297      1.00000
    227      -8.2278      1.00000
    228      -8.2088      1.00000
    229      -8.2067      1.00000
    230      -8.1960      1.00000
    231      -8.1692      1.00000
    232      -8.1580      1.00000
    233      -8.1094      1.00000
    234      -8.1018      1.00000
    235      -8.0937      1.00000
    236      -8.0675      1.00000
    237      -8.0416      1.00000
    238      -8.0275      1.00000
    239      -8.0010      1.00000
    240      -7.9798      1.00000
    241      -7.9639      1.00000
    242      -7.9583      1.00000
    243      -7.8880      1.00000
    244      -7.8515      1.00000
    245      -7.8444      1.00000
    246      -7.8009      1.00000
    247      -7.7952      1.00000
    248      -7.7864      1.00000
    249      -7.7615      1.00000
    250      -7.7076      1.00000
    251      -7.6929      1.00000
    252      -7.6833      1.00000
    253      -7.6691      1.00000
    254      -7.6452      1.00000
    255      -7.6044      1.00000
    256      -7.2055      1.00000
    257      -7.0511      1.00000
    258      -7.0490      1.00000
    259      -7.0217      1.00000
    260      -7.0185      1.00000
    261      -7.0078      1.00000
    262      -6.9975      1.00000
    263      -6.9808      1.00000
    264      -6.9794      1.00000
    265      -6.9644      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
-14.247  -0.001  -0.016 -13.501  -0.001  -0.015   0.001   0.001
 -0.001 -14.264  -0.003  -0.001 -13.516  -0.003  -0.001  -0.002
 -0.016  -0.003 -14.271  -0.015  -0.003 -13.523   0.000   0.001
-13.501  -0.001  -0.015 -12.789  -0.001  -0.013   0.001   0.001
 -0.001 -13.516  -0.003  -0.001 -12.804  -0.002  -0.001  -0.002
 -0.015  -0.003 -13.523  -0.013  -0.002 -12.809   0.000   0.001
  0.001  -0.001   0.000   0.001  -0.001   0.000   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.001  -0.001   0.000  -0.001   0.003   0.008
  0.003  -0.003   0.000   0.003  -0.003   0.000   0.000   0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.001
  0.003   0.001  -0.002   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.247  -0.001  -0.016 -13.501  -0.001  -0.015   0.001   0.001
 -0.001 -14.264  -0.003  -0.001 -13.516  -0.003  -0.001  -0.002
 -0.016  -0.003 -14.271  -0.015  -0.003 -13.523   0.000   0.001
-13.501  -0.001  -0.015 -12.789  -0.001  -0.013   0.001   0.001
 -0.001 -13.516  -0.003  -0.001 -12.804  -0.002  -0.001  -0.002
 -0.015  -0.003 -13.523  -0.013  -0.002 -12.809   0.000   0.001
  0.001  -0.001   0.000   0.001  -0.001   0.000   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.001  -0.001   0.000  -0.001   0.003   0.008
  0.003  -0.003   0.000   0.003  -0.003   0.000   0.000   0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.001
  0.003   0.001  -0.002   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.892   0.057  -0.158  -0.846  -0.060   0.143   0.022   0.004   0.007   0.001   0.015  -0.004  -0.009
  0.057   2.759  -0.012  -0.060  -0.730   0.009  -0.050  -0.009  -0.004   0.031  -0.018  -0.001  -0.012
 -0.158  -0.012   2.630   0.143   0.009  -0.607   0.018   0.004  -0.007  -0.004  -0.009  -0.028   0.007
 -0.846  -0.060   0.143   0.804   0.063  -0.126  -0.034   0.001  -0.006  -0.002  -0.015   0.003   0.007
 -0.060  -0.730   0.009   0.063   0.706  -0.005   0.073  -0.002   0.004  -0.027   0.015   0.001   0.010
  0.143   0.009  -0.607  -0.126  -0.005   0.589  -0.028   0.001   0.007   0.003   0.007   0.024  -0.005
  0.022  -0.050   0.018  -0.034   0.073  -0.028   0.186  -0.006  -0.009   0.005   0.000  -0.000  -0.008
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.007  -0.004  -0.007  -0.006   0.004   0.007  -0.009   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.001   0.031  -0.004  -0.002  -0.027   0.003   0.005  -0.000   0.000   0.005  -0.001  -0.001  -0.004
  0.015  -0.018  -0.009  -0.015   0.015   0.007   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.004  -0.001  -0.028   0.003   0.001   0.024  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.012   0.007   0.007   0.010  -0.005  -0.008   0.000  -0.001  -0.004   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0167: real time      0.0171
    FORHF :  cpu time    174.2278: real time    175.6152
    FORNL :  cpu time      8.6632: real time      8.7351
    STRESS:  cpu time     27.2671: real time     27.6348
    FORCOR:  cpu time      0.0336: real time      0.0338
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14384.56289-13266.22527-14432.02038   369.63741  -325.43862   945.56778
  Hartree  8834.11430  9804.18448  8750.52261   246.23892  -221.29532   743.14368
  E(xc)   -3236.92741 -3233.88876 -3236.96766    -1.04896     0.16101     0.10923
  Local  -10515.74297-12570.55214-10360.81221  -618.98946   548.46815 -1685.78552
  n-local  -227.58427  -277.57829  -244.83858    13.01574    -0.18011    -1.80785
  augment   747.65532   751.79435   750.63116    -2.10892     0.38399    -0.47837
  Kinetic 19509.14671 19507.69426 19517.84783    -0.73638    14.21924    -1.25991
  Fock    -3107.87407 -3102.58180 -3108.03994    -1.10926    -1.23476     0.31305
  -------------------------------------------------------------------------------------
  Total     -81.86879   -87.24669   -63.77070     4.89909    15.08357    -0.19790
  in kB     -43.27918   -46.12215   -33.71179     2.58986     7.97379    -0.10462
  external pressure =      -41.04 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.649E+01 -.254E+02 0.333E+02   -.671E+01 0.251E+02 -.328E+02   0.175E+00 0.195E+00 -.384E+00
   -.363E+01 -.163E+01 0.328E+02   0.332E+01 0.206E+01 -.320E+02   0.237E+00 -.332E+00 -.609E+00
   -.696E+01 0.125E+02 0.441E+02   0.685E+01 -.129E+02 -.435E+02   0.823E-01 0.325E+00 -.526E+00
   -.336E+01 -.645E+01 0.370E+02   0.306E+01 0.615E+01 -.364E+02   0.239E+00 0.237E+00 -.469E+00
   0.632E+00 -.109E+02 0.366E+02   -.913E+00 0.106E+02 -.360E+02   0.217E+00 0.229E+00 -.443E+00
   0.255E+01 -.321E+01 0.289E+02   -.290E+01 0.296E+01 -.284E+02   0.273E+00 0.192E+00 -.414E+00
   0.937E+01 -.355E+01 0.350E+02   -.967E+01 0.324E+01 -.345E+02   0.235E+00 0.246E+00 -.433E+00
   0.524E+01 -.768E+01 0.341E+02   -.553E+01 0.742E+01 -.336E+02   0.227E+00 0.204E+00 -.423E+00
   0.228E+01 0.611E+01 -.335E+02   -.204E+01 -.576E+01 0.329E+02   -.186E+00 -.279E+00 0.474E+00
   -.321E+01 0.935E+01 -.355E+02   0.341E+01 -.908E+01 0.349E+02   -.159E+00 -.215E+00 0.458E+00
   -.509E+01 0.161E+02 -.365E+02   0.533E+01 -.158E+02 0.358E+02   -.188E+00 -.259E+00 0.516E+00
   -.365E+01 0.926E+01 -.337E+02   0.391E+01 -.890E+01 0.331E+02   -.198E+00 -.280E+00 0.457E+00
   -.628E+01 0.451E+01 -.290E+02   0.657E+01 -.417E+01 0.284E+02   -.223E+00 -.267E+00 0.437E+00
   -.132E+02 0.217E+02 -.712E+02   0.132E+02 -.212E+02 0.702E+02   -.465E-02 -.396E+00 0.816E+00
   0.335E+01 0.435E+01 -.442E+02   -.294E+01 -.410E+01 0.429E+02   -.325E+00 -.189E+00 0.103E+01
   0.437E+00 0.924E+01 -.369E+02   -.148E+00 -.888E+01 0.363E+02   -.222E+00 -.279E+00 0.449E+00
   -.170E+02 -.493E+01 -.676E+01   0.160E+02 0.475E+01 0.579E+01   0.111E+01 0.218E+00 0.101E+01
   -.147E+02 -.734E+01 -.567E+01   0.138E+02 0.659E+01 0.484E+01   0.971E+00 0.832E+00 0.861E+00
   -.341E+02 -.956E+01 -.824E+01   0.316E+02 0.864E+01 0.722E+01   0.503E+01 0.230E+00 0.174E+01
   -.110E+02 -.755E+01 -.192E+01   0.105E+02 0.676E+01 0.141E+01   0.455E+00 0.872E+00 0.515E+00
   -.123E+02 -.659E+01 -.671E+01   0.115E+02 0.589E+01 0.583E+01   0.874E+00 0.788E+00 0.918E+00
   -.130E+02 -.706E+01 -.561E+01   0.122E+02 0.631E+01 0.468E+01   0.921E+00 0.835E+00 0.971E+00
   -.895E+01 -.907E+01 -.390E+01   0.864E+01 0.818E+01 0.331E+01   0.315E+00 0.995E+00 0.600E+00
   0.133E+02 0.795E+01 0.519E+01   -.125E+02 -.720E+01 -.435E+01   -.879E+00 -.835E+00 -.872E+00
   0.111E+02 0.488E+01 0.512E+01   -.104E+02 -.415E+01 -.442E+01   -.768E+00 -.817E+00 -.721E+00
   0.151E+02 0.575E+01 0.103E+02   -.143E+02 -.504E+01 -.957E+01   -.836E+00 -.793E+00 -.756E+00
   0.146E+02 0.102E+02 0.645E+01   -.137E+02 -.930E+01 -.548E+01   -.966E+00 -.103E+01 -.101E+01
   0.148E+02 0.632E+01 0.484E+01   -.139E+02 -.568E+01 -.416E+01   -.977E+00 -.714E+00 -.694E+00
   0.157E+02 0.106E+01 0.164E+01   -.147E+02 -.332E+00 -.905E+00   -.104E+01 -.813E+00 -.752E+00
   0.134E+02 0.963E+01 0.722E+01   -.125E+02 -.890E+01 -.647E+01   -.989E+00 -.814E+00 -.775E+00
   0.135E+02 0.100E+02 0.311E+01   -.126E+02 -.934E+01 -.237E+01   -.102E+01 -.772E+00 -.766E+00
   -.224E+02 -.145E+02 -.204E+02   0.245E+02 0.147E+02 0.200E+02   -.212E+01 -.219E+00 0.455E+00
   -.186E+02 -.189E+02 -.265E+02   0.208E+02 0.191E+02 0.257E+02   -.209E+01 -.238E+00 0.785E+00
   -.279E+02 -.103E+02 -.154E+02   0.299E+02 0.107E+02 0.149E+02   -.191E+01 -.380E+00 0.533E+00
   -.217E+02 -.641E+01 -.255E+02   0.238E+02 0.665E+01 0.249E+02   -.205E+01 -.238E+00 0.649E+00
   -.194E+02 -.110E+02 -.213E+02   0.215E+02 0.112E+02 0.206E+02   -.199E+01 -.269E+00 0.718E+00
   -.208E+02 -.151E+02 -.191E+02   0.229E+02 0.155E+02 0.184E+02   -.204E+01 -.387E+00 0.664E+00
   -.154E+02 -.140E+02 -.171E+02   0.175E+02 0.143E+02 0.165E+02   -.212E+01 -.327E+00 0.612E+00
   -.190E+02 -.103E+02 -.200E+02   0.211E+02 0.106E+02 0.193E+02   -.205E+01 -.301E+00 0.710E+00
   0.266E+02 0.734E+01 0.180E+02   -.291E+02 -.796E+01 -.176E+02   0.249E+01 0.610E+00 -.449E+00
   0.213E+02 0.125E+02 0.214E+02   -.234E+02 -.127E+02 -.206E+02   0.198E+01 0.230E+00 -.866E+00
   0.204E+02 0.143E+02 0.215E+02   -.225E+02 -.145E+02 -.207E+02   0.199E+01 0.252E+00 -.753E+00
   0.158E+02 0.113E+02 0.205E+02   -.184E+02 -.118E+02 -.199E+02   0.257E+01 0.479E+00 -.595E+00
   -.466E+00 0.114E+02 0.259E+02   -.252E+01 -.122E+02 -.247E+02   0.292E+01 0.768E+00 -.117E+01
   0.217E+02 0.118E+02 0.204E+02   -.237E+02 -.122E+02 -.197E+02   0.192E+01 0.301E+00 -.682E+00
   0.212E+02 0.112E+02 0.221E+02   -.232E+02 -.114E+02 -.214E+02   0.198E+01 0.178E+00 -.650E+00
   0.483E+02 0.130E+02 0.221E+02   -.479E+02 -.133E+02 -.212E+02   -.389E+01 -.105E+01 -.453E+00
   -.966E+01 0.310E+01 -.265E+02   0.121E+02 -.319E+01 0.239E+02   -.241E+01 0.855E-01 0.258E+01
   0.715E+01 0.125E+01 -.422E+02   -.395E+01 -.186E+01 0.397E+02   -.316E+01 0.603E+00 0.246E+01
   -.145E+02 0.133E+02 -.318E+02   0.166E+02 -.130E+02 0.288E+02   -.207E+01 -.328E+00 0.296E+01
   -.113E+02 0.102E+02 -.318E+02   0.136E+02 -.995E+01 0.288E+02   -.218E+01 -.241E+00 0.300E+01
   -.879E+01 0.913E+01 -.286E+02   0.110E+02 -.889E+01 0.259E+02   -.218E+01 -.239E+00 0.272E+01
   -.139E+02 0.942E+01 -.334E+02   0.157E+02 -.929E+01 0.299E+02   -.175E+01 -.136E+00 0.345E+01
   -.583E+01 0.978E+01 -.309E+02   0.787E+01 -.962E+01 0.277E+02   -.199E+01 -.154E+00 0.320E+01
   -.829E+01 0.999E+01 -.279E+02   0.105E+02 -.966E+01 0.252E+02   -.219E+01 -.339E+00 0.271E+01
   0.115E+02 -.144E+02 0.296E+02   -.139E+02 0.141E+02 -.268E+02   0.230E+01 0.276E+00 -.279E+01
   0.698E+01 -.101E+02 0.265E+02   -.933E+01 0.982E+01 -.237E+02   0.231E+01 0.328E+00 -.281E+01
   0.919E+01 -.394E+01 0.290E+02   -.116E+02 0.352E+01 -.261E+02   0.233E+01 0.423E+00 -.292E+01
   0.825E+01 -.105E+02 0.320E+02   -.106E+02 0.102E+02 -.293E+02   0.229E+01 0.244E+00 -.268E+01
   0.403E+01 -.178E+02 0.301E+02   -.632E+01 0.173E+02 -.274E+02   0.224E+01 0.498E+00 -.273E+01
   0.119E+02 -.850E+01 0.290E+02   -.143E+02 0.823E+01 -.260E+02   0.229E+01 0.272E+00 -.300E+01
   0.932E+01 -.656E+01 0.319E+02   -.115E+02 0.634E+01 -.291E+02   0.215E+01 0.226E+00 -.273E+01
   0.119E+02 -.634E+01 0.309E+02   -.143E+02 0.633E+01 -.278E+02   0.233E+01 0.250E-01 -.308E+01
   0.270E+01 -.257E+02 0.551E+01   -.577E+01 0.240E+02 -.339E+01   0.300E+01 0.172E+01 -.208E+01
   -.312E+01 -.144E+02 -.186E+02   -.420E+00 0.125E+02 0.210E+02   0.349E+01 0.179E+01 -.238E+01
   -.422E+01 -.192E+02 -.141E+02   0.815E+00 0.169E+02 0.161E+02   0.335E+01 0.222E+01 -.197E+01
   -.488E+01 -.202E+02 -.159E+02   0.128E+01 0.180E+02 0.177E+02   0.354E+01 0.221E+01 -.171E+01
   -.616E+00 -.201E+02 -.117E+02   -.282E+01 0.180E+02 0.137E+02   0.337E+01 0.204E+01 -.199E+01
   0.919E+00 -.176E+02 -.142E+02   -.430E+01 0.154E+02 0.163E+02   0.332E+01 0.221E+01 -.205E+01
   0.288E+01 -.183E+02 -.127E+02   -.633E+01 0.161E+02 0.148E+02   0.338E+01 0.218E+01 -.203E+01
   0.106E+01 -.228E+02 -.135E+02   -.445E+01 0.206E+02 0.155E+02   0.333E+01 0.217E+01 -.192E+01
   0.134E+01 0.185E+02 0.133E+02   0.213E+01 -.164E+02 -.154E+02   -.341E+01 -.211E+01 0.200E+01
   -.706E+00 0.201E+02 0.134E+02   0.426E+01 -.177E+02 -.153E+02   -.350E+01 -.243E+01 0.184E+01
   0.131E+02 0.322E+02 0.224E+02   -.987E+01 -.298E+02 -.243E+02   -.315E+01 -.243E+01 0.183E+01
   0.505E-02 0.193E+02 0.133E+02   0.344E+01 -.174E+02 -.153E+02   -.338E+01 -.188E+01 0.200E+01
   0.910E+00 0.165E+02 0.157E+02   0.256E+01 -.144E+02 -.178E+02   -.341E+01 -.209E+01 0.202E+01
   0.401E+01 0.224E+02 0.105E+02   -.518E+00 -.202E+02 -.125E+02   -.342E+01 -.227E+01 0.190E+01
   -.215E+01 0.259E+02 0.193E+02   0.537E+01 -.236E+02 -.211E+02   -.316E+01 -.226E+01 0.177E+01
   0.204E+01 0.219E+02 0.141E+02   0.138E+01 -.195E+02 -.161E+02   -.337E+01 -.233E+01 0.195E+01
   0.697E+02 0.658E+02 -.193E+02   -.827E+02 -.784E+02 0.265E+02   0.105E+02 0.103E+02 -.588E+01
   0.666E+02 0.677E+02 -.180E+02   -.794E+02 -.804E+02 0.242E+02   0.103E+02 0.103E+02 -.506E+01
   0.653E+02 0.685E+02 -.166E+02   -.781E+02 -.810E+02 0.230E+02   0.104E+02 0.102E+02 -.520E+01
   0.637E+02 0.672E+02 -.178E+02   -.767E+02 -.803E+02 0.246E+02   0.105E+02 0.107E+02 -.549E+01
   -.264E+02 0.936E+02 -.336E+02   0.103E+02 -.107E+03 0.412E+02   0.132E+02 0.105E+02 -.619E+01
   0.628E+02 0.664E+02 -.181E+02   -.755E+02 -.791E+02 0.247E+02   0.102E+02 0.104E+02 -.531E+01
   0.656E+02 0.653E+02 -.174E+02   -.785E+02 -.779E+02 0.237E+02   0.104E+02 0.103E+02 -.517E+01
   0.576E+02 0.520E+02 -.111E+02   -.683E+02 -.660E+02 0.180E+02   0.965E+01 0.130E+02 -.643E+01
   -.663E+02 -.652E+02 0.133E+02   0.793E+02 0.775E+02 -.194E+02   -.105E+02 -.100E+02 0.497E+01
   -.615E+02 -.770E+02 0.906E+01   0.744E+02 0.889E+02 -.153E+02   -.105E+02 -.975E+01 0.505E+01
   -.727E+02 -.622E+02 0.198E+02   0.858E+02 0.743E+02 -.259E+02   -.106E+02 -.987E+01 0.497E+01
   -.689E+02 -.542E+02 0.754E+01   0.818E+02 0.666E+02 -.135E+02   -.104E+02 -.101E+02 0.486E+01
   -.646E+02 -.638E+02 0.165E+02   0.773E+02 0.764E+02 -.229E+02   -.103E+02 -.102E+02 0.523E+01
   -.664E+02 -.749E+02 0.222E+02   0.790E+02 0.883E+02 -.289E+02   -.102E+02 -.109E+02 0.552E+01
   -.595E+02 -.746E+02 0.268E+02   0.722E+02 0.879E+02 -.338E+02   -.103E+02 -.109E+02 0.573E+01
   -.633E+02 -.628E+02 0.197E+02   0.762E+02 0.752E+02 -.263E+02   -.105E+02 -.101E+02 0.540E+01
   -.291E+02 -.616E+02 -.843E+02   0.355E+02 0.697E+02 0.101E+03   -.521E+01 -.654E+01 -.132E+02
   -.123E+02 -.543E+02 -.115E+03   0.163E+02 0.630E+02 0.133E+03   -.321E+01 -.710E+01 -.145E+02
   -.421E+02 -.454E+02 -.901E+02   0.496E+02 0.528E+02 0.106E+03   -.614E+01 -.600E+01 -.128E+02
   -.359E+02 -.479E+02 -.933E+02   0.431E+02 0.557E+02 0.109E+03   -.581E+01 -.634E+01 -.126E+02
   -.325E+02 -.505E+02 -.901E+02   0.397E+02 0.582E+02 0.106E+03   -.581E+01 -.627E+01 -.128E+02
   -.330E+02 -.442E+02 -.931E+02   0.402E+02 0.515E+02 0.109E+03   -.587E+01 -.597E+01 -.127E+02
   -.253E+02 -.447E+02 -.900E+02   0.324E+02 0.519E+02 0.106E+03   -.579E+01 -.585E+01 -.129E+02
   -.308E+02 -.500E+02 -.899E+02   0.380E+02 0.577E+02 0.105E+03   -.583E+01 -.624E+01 -.127E+02
   0.349E+02 0.451E+02 0.919E+02   -.419E+02 -.527E+02 -.108E+03   0.576E+01 0.619E+01 0.127E+02
   0.293E+02 0.484E+02 0.861E+02   -.365E+02 -.566E+02 -.102E+03   0.583E+01 0.665E+01 0.125E+02
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 -----------------------------------------------------------------------------------------------
   0.438E+01 -.723E+00 0.227E+01   0.192E-12 -.661E-12 0.101E-11   -.365E+01 0.315E+00 -.174E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60718      2.63878      4.98911         0.000053      0.000143      0.000011
      1.58671     -0.96403     11.91378        -0.001323      0.002328      0.000253
      1.80578     10.14440      5.02416         0.000395      0.000024     -0.000052
     -0.19240      6.47895     11.88788         0.001126      0.003154     -0.000561
     10.90964      2.61963      4.99969        -0.000766      0.001935      0.000515
      8.92736     -1.04110     11.88922        -0.000746      0.001599      0.000375
      9.10226     10.12419      5.01936        -0.000531      0.003132     -0.000094
      7.12278      6.48872     11.86515         0.001232      0.002145      0.002090
     -0.04360      1.27203      1.85835         0.001879     -0.003283     -0.001030
     -2.02882     -2.42003      8.75657         0.000763     -0.003111      0.000382
     -1.85477      8.75903      1.86619         0.001784     -0.002005     -0.001356
     -3.83020      5.12713      8.74293        -0.001638     -0.001856      0.000460
      7.27741      1.25477      1.88863         0.001782     -0.000844     -0.000796
      5.31562     -2.37780      8.72231        -0.001431     -0.000093     -0.002323
      5.49782      8.77551      1.80169         0.000769      0.001756     -0.003485
      3.49042      5.12365      8.74801         0.001438     -0.000197     -0.002236
      1.86224     -5.27060     12.34844         0.000527      0.002758     -0.003804
      2.04435      5.94671      5.45198         0.002317     -0.001610     -0.002255
     -0.05331      2.30208     12.30277         2.280401     -0.737663      0.633374
     11.18272     -1.58473      5.46020         0.000554     -0.002977     -0.001671
      9.18257     -5.23961     12.33033        -0.001414      0.002081     -0.000496
      9.36952      5.94075      5.45785         0.002046     -0.002923      0.000180
      7.39366      2.27196     12.32897         0.000200      0.001175     -0.002122
     -0.30471      5.45180      1.42483        -0.002199     -0.002489      0.001303
     -2.29314      1.81099      8.29427        -0.002868     -0.004928      0.000556
     -2.12075     12.96570      1.40644         0.000886      0.000150     -0.001490
     -4.10073      9.29720      8.30991         0.000392      0.000046      0.000134
      7.01843      5.46285      1.42733        -0.005844      0.000701      0.003012
      5.04572      1.78530      8.30209         0.002541     -0.003893      0.005373
      5.22094     12.96424      1.42979         0.004136     -0.000900     -0.000691
      3.22395      9.33583      8.30759        -0.003437     -0.000372      0.002005
      3.82394      5.39687      1.15519         0.003955     -0.001636     -0.000150
      1.84503      1.72908      8.05009        -0.000488     -0.000277      0.000302
      2.02586     12.89905      1.14774         0.000107      0.001109     -0.000948
      0.02637      9.28501      8.04667        -0.000646     -0.001259      0.001512
     11.15689      5.37930      1.17389         0.001155     -0.003065      0.003171
      9.18530      1.74924      8.06043        -0.000736      0.002180     -0.001592
      9.36009     12.91019      1.16529        -0.000645     -0.003405      0.000056
      7.36153      9.24369      8.06118         0.002238     -0.000140      0.000099
     -0.29565     -1.51232      5.71073        -0.001614     -0.001164      0.001336
     -2.27737     -5.16863     12.56598        -0.001342     -0.001993     -0.000136
     -2.09051      6.00931      5.70593        -0.003125      0.001154     -0.000911
     -4.09076      2.34117     12.58653         0.002907      0.000710     -0.004342
      7.10592     -1.50328      5.72775        -0.002439      0.000489     -0.001270
      5.04810     -5.17868     12.59894        -0.001365     -0.000957      0.002943
      5.23110      5.99976      5.71496        -0.001046      0.001371      0.000664
      3.34562      2.34633     12.59116        -3.544604     -1.381727      0.474071
      3.76840      2.41195      1.04607         0.000972     -0.000188     -0.002338
      1.76572     -1.27851      8.01252        -0.000669     -0.000726      0.000219
      1.94138      9.93114      1.06781         0.002185     -0.000263     -0.003254
     -0.00669      6.29333      7.93536         0.001207     -0.002444     -0.000918
     11.11077      2.39422      1.06743         0.002529     -0.002216     -0.002796
      9.18066     -1.23604      7.96744        -0.000667      0.002103      0.001069
      9.36132      9.92766      1.08368         0.006213      0.000474     -0.001212
      7.31698      6.26207      7.94691         0.000433     -0.000712      0.001226
     -0.23589      1.47319      5.81549         0.000342     -0.000040     -0.000649
     -2.23278     -2.18487     12.68459         0.000421      0.003531     -0.001901
     -2.05247      8.99541      5.81410         0.000379     -0.000717      0.001812
     -4.02740      5.31948     12.68368        -0.001540      0.000635      0.001315
      7.09565      1.47357      5.82070        -0.000013      0.001849     -0.000926
      5.09847     -2.18871     12.70015        -0.000060      0.001411     -0.001380
      5.27277      8.98823      5.82368        -0.000349      0.000715      0.001321
      3.28999      5.33375     12.69506        -0.004492      0.000146      0.000140
      3.63601     -0.20268      2.68138        -0.000338      0.002574      0.000947
      1.61323     -3.87199      9.64622        -0.000689      0.000134     -0.001914
      1.83298      7.31492      2.72442         0.001141     -0.000807     -0.000404
     -0.14014      3.67352      9.58938         0.000153     -0.000948      0.001668
     10.96181     -0.21410      2.73246         0.001090      0.002884     -0.000169
      8.98633     -3.85532      9.61631        -0.000123     -0.001499     -0.000390
      9.17138      7.31024      2.73508        -0.001661      0.003024     -0.000990
      7.17517      3.65252      9.61431        -0.000198     -0.000699     -0.000769
     -0.09675      4.08424      4.14944        -0.000907      0.000557      0.001808
     -2.12827      0.41451     11.00226         0.002487      0.000152     -0.000584
     -1.96907     11.59436      4.11887        -0.001469     -0.000165      0.001161
     -3.88414      7.92830     11.02480         0.001280     -0.002477     -0.000664
      7.22901      4.08454      4.15103         0.000519      0.000933      0.001972
      5.29509      0.40817     11.01384         0.004592      0.001110      0.001450
      5.45770     11.59151      4.14984        -0.001400      0.000006     -0.001329
      3.43822      7.94372     11.02645         0.000121     -0.000396      0.001881
     -1.81143     -1.94823      5.86183        -0.001903     -0.000567      0.004790
     -3.79775     -5.61373     12.69734        -0.002427     -0.000697      0.001664
     -3.61275      5.57013      5.83878        -0.000912     -0.002619      0.001996
     -5.60387      1.89585     12.71931         0.002153      0.002567      0.001017
      5.60207     -1.96502      5.91781        -0.003506     -0.003035     -0.004599
      3.53088     -5.63635     12.73499        -0.001652     -0.000144     -0.000755
      3.70805      5.55906      5.84230        -0.000548     -0.000073     -0.000332
      1.74188      1.72239     12.80435         1.263876      2.115364     -1.107373
      5.34906      5.82649      1.04218         0.001700      0.001240      0.000865
      3.37387      2.14427      7.92673         0.000749      0.003578     -0.002697
      3.55283     13.32107      1.03739         0.001425     -0.003433     -0.001403
      1.55382      9.71544      7.92993        -0.001974     -0.000129     -0.000657
     12.67831      5.82184      1.04152         0.000377      0.002523     -0.001681
     10.69876      2.21378      7.91068        -0.001192      0.001358     -0.003106
     10.87394     13.37086      1.00976        -0.000917      0.004682      0.002548
      8.88538      9.67170      7.92147         0.001568      0.001475     -0.002451
      3.86948      1.36093      2.26872        -0.000242      0.000300     -0.000879
      1.79244     -2.29041      9.26861         0.002992     -0.000305      0.001939
      2.08688      8.87387      2.28185         0.001826      0.000593     -0.001091
      0.11881      5.23242      9.15541         0.004321     -0.002233      0.000463
     11.22784      1.34276      2.29345         0.002483      0.002485     -0.000888
      9.27930     -2.29939      9.18557         0.001575     -0.000540      0.000961
      9.45937      8.86668      2.30075         0.001295      0.002586     -0.001882
      7.43728      5.20892      9.17123        -0.001081     -0.001969     -0.000299
     -0.35567      2.52690      4.59250        -0.000962      0.000176     -0.000582
     -2.37173     -1.13943     11.45410        -0.005331      0.003098     -0.001778
     -2.19878     10.04030      4.58303        -0.000865     -0.000450      0.000870
     -4.16282      6.37417     11.46476        -0.001301      0.000655      0.004676
      6.97445      2.52722      4.59627        -0.002590     -0.000634     -0.005254
      4.99568     -1.13446     11.47357        -0.001694      0.004795      0.000291
      5.17107     10.04210      4.59928        -0.002942      0.002169      0.002883
      3.17945      6.38287     11.46565        -0.000829     -0.000500     -0.000048
      5.03008      2.30839      0.10313         0.002329     -0.001255     -0.000710
      3.08974     -1.44214      7.16127         0.001697     -0.001140     -0.002559
      3.16693      9.88037      0.07170         0.001744      0.001389     -0.003906
      1.24348      6.21782      6.97039         0.002703      0.000176     -0.001282
     12.36030      2.30924      0.10118         0.001156      0.002576     -0.002859
     10.42549     -1.32346      6.99951         0.000156      0.000833      0.002058
     10.60056      9.83343      0.10970         0.003442     -0.001193     -0.003209
      8.56617      6.18982      6.97977         0.000385     -0.000083      0.001814
     -1.48542      1.55352      6.77964        -0.000474     -0.002990     -0.001917
     -3.47450     -2.10871     13.66073         0.001400     -0.001459      0.000722
     -3.29624      9.06281      6.78755        -0.001783     -0.000482     -0.001794
     -5.26748      5.39886     13.65958        -0.001925     -0.000104      0.001553
      5.83633      1.54327      6.77408        -0.003073      0.001618     -0.001801
      3.85237     -2.09700     13.66681        -0.002246      0.002310     -0.001327
      4.01457      9.07465      6.77961        -0.003197     -0.001659      0.000249
      2.04210      5.42132     13.65837        -0.003130     -0.001688      0.000116
      4.84591     -1.07094      2.04913         0.002383      0.004768      0.000421
      2.83734     -4.71126      8.97739         0.000616     -0.001767      0.001696
      3.04084      6.43273      2.09459         0.001263     -0.000948     -0.003174
      1.07509      2.78842      8.97759         0.000610      0.000871     -0.001125
     12.17194     -1.09869      2.10623         0.001274     -0.002274      0.001809
     10.19610     -4.75309      9.00872         0.000124     -0.000498      0.000052
     10.37732      6.41437      2.11759         0.002040      0.000065      0.003418
      8.39682      2.77244      9.00801        -0.001329      0.000073      0.001366
     -1.31072      4.97082      4.76565        -0.001602     -0.000178     -0.000166
     -3.32555      1.29936     11.64237         0.001682     -0.003155      0.000065
     -3.16949     12.48221      4.73727        -0.002217     -0.001698     -0.002272
     -5.09189      8.82976     11.63198         0.000504     -0.002011     -0.000421
      6.01279      4.96417      4.77347         0.000213      0.002960     -0.000286
      4.12489      1.34956     11.62549         0.003384     -0.000676     -0.001823
      4.26904     12.50378      4.76885         0.001252      0.002947      0.001868
      2.22922      8.82523     11.65531        -0.001224      0.000805     -0.000840
      3.78676     -0.22559      4.27123        -0.001819     -0.001824      0.003220
      1.73313     -3.95566     11.22895        -0.001850     -0.000647     -0.002888
      1.93301      7.26314      4.31536        -0.000937      0.002290      0.001653
     -0.05827      3.62322     11.18494         0.003129     -0.000920      0.000486
     11.05454     -0.26919      4.32379        -0.003607      0.002396     -0.000089
      9.05816     -3.91258     11.20873         0.002615     -0.000331     -0.000345
      9.25387      7.26123      4.32736         0.000109     -0.001252     -0.000742
      7.25254      3.59832     11.20699        -0.004724      0.000624     -0.000814
     -0.18467      4.13203      2.55747         0.000526     -0.002510      0.001901
     -2.21595      0.47658      9.41315         0.000810     -0.003382      0.001658
     -2.04904     11.63360      2.52846         0.000744      0.003312      0.001260
     -3.96925      7.97013      9.43240        -0.000953     -0.001273     -0.000322
      7.13553      4.14021      2.56008         0.001575      0.004275      0.002427
      5.19744      0.45891      9.42392         0.002307     -0.003335      0.001998
      5.36269     11.64256      2.55770        -0.001726      0.001777     -0.000794
      3.34208      8.00901      9.43552         0.000886     -0.001907      0.002113
      3.66689      3.88398      1.71034         0.002319     -0.000739      0.000765
      1.66756      0.22285      8.61498        -0.003234     -0.001430      0.005836
      1.84456     11.40170      1.73836         0.001031     -0.000439      0.005639
     -0.12063      7.76713      8.59918         0.000767     -0.002226      0.002575
     11.01523      3.86693      1.73513         0.000948     -0.004894      0.001496
      9.07822      0.23796      8.63033         0.002247      0.004539      0.001376
      9.25653     11.40129      1.74340        -0.000485     -0.003022      0.006158
      7.21192      7.73146      8.62047        -0.002027      0.000530      0.002929
     -0.13671     -0.00144      5.15266         0.000615     -0.001810      0.002783
     -2.13267     -3.65495     12.01106        -0.000901      0.000243      0.001244
     -1.94083      7.52221      5.14844        -0.001404      0.000225     -0.003717
     -3.93412      3.84702     12.01585         0.002313      0.003128     -0.004756
      7.22243      0.00530      5.15195         0.000221      0.001842     -0.002980
      5.18603     -3.66593     12.04070         0.000229     -0.001366     -0.002361
      5.37480      7.51317      5.16301        -0.001287      0.001070     -0.003827
      3.37733      3.85630     12.02853        -0.009064      0.000566      0.000434
      1.30853      4.54669      4.73003        -0.000435      0.001110     -0.000819
     -0.72818      0.89580     11.57196        -0.001092      0.001190      0.000619
     -0.56801     12.07696      4.69552         0.001062     -0.000359      0.004005
     -2.47599      8.36928     11.61645        -0.001048      0.001346      0.001126
      8.63635      4.54464      4.72783         0.000171     -0.000509      0.002055
      6.70436      0.85402     11.59601         0.000889      0.002392      0.004851
      6.86768     12.04209      4.73130        -0.001534     -0.003043      0.000438
      4.84761      8.39812     11.60316         0.000575      0.000047      0.000367
      2.22195     -0.68100      2.14283         0.002808     -0.001534      0.000090
      0.21444     -4.34951      9.06286        -0.000871     -0.001867      0.001931
      0.42382      6.85253      2.15276        -0.000141      0.000423     -0.001104
     -1.54658      3.20209      9.02311         0.000743     -0.000339     -0.001205
      9.55283     -0.67077      2.15536         0.001146      0.000668      0.000836
      7.58137     -4.30652      9.02469        -0.001531      0.001000     -0.001069
      7.76283      6.86051      2.15197        -0.001858      0.000508      0.000189
      5.77282      3.18843      9.02804         0.000087      0.001615     -0.000686
      1.16417      1.76647      6.57723         0.003188      0.002105     -0.004245
     -0.83332     -1.87293     13.44120         0.000282      0.001540      0.001494
     -0.65405      9.31305      6.57049         0.003057      0.001147     -0.001337
     -2.61779      5.60885     13.42976         0.002281      0.000811     -0.005145
      8.48380      1.77691      6.59840         0.001106     -0.000014     -0.001867
      6.49771     -1.89616     13.46415         0.004254      0.003018     -0.002067
      6.66500      9.28139      6.59750         0.001690      0.004382     -0.001485
      4.68871      5.61465     13.45996         0.000136      0.001754     -0.002498
      2.37579      2.10958      0.27798        -0.001907     -0.004032      0.002068
      0.41729     -1.56494      7.16505        -0.004306     -0.000180      0.003859
      0.54840      9.61873      0.30613        -0.001463     -0.006885     -0.000192
     -1.40148      5.97860      7.17455        -0.002178     -0.002364      0.000923
      9.71220      2.09552      0.30715         0.000159     -0.000501      0.002242
      7.79959     -1.52417      7.18909        -0.003973     -0.000531      0.001800
      7.97714      9.64160      0.30187         0.002339      0.001546      0.005347
      5.91931      5.96099      7.18451        -0.001630     -0.001647      0.001558
      3.84417     -1.55741      5.49613         0.000168      0.001933     -0.005104
 -----------------------------------------------------------------------------------
    total drift:                                0.015346      0.001165      0.000461


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.21930981 eV

  energy  without entropy=    -2156.21930981  energy(sigma->0) =    -2156.21930981



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


    POTLOK:  cpu time      0.1449: real time      0.1458


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


 writing wavefunctions
     LOOP+:  cpu time   1910.9767: real time   1935.2735
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1186970. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      77471. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1934.019
                            User time (sec):     1860.993
                          System time (sec):       73.026
                         Elapsed time (sec):     1971.552
  
                   Maximum memory used (kb):     1878268.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3206293
                          Major page faults:           33
                 Voluntary context switches:       110413
