 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.05  04:31:01
 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
   NELECT = 1124.000000
   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
   LORBIT = 11
   NELM = 100
   NSW = 0
   NUPDOWN = 4
   MAGMOM = 83*0.0000 1*-1.0000 123*0.0000 1*5.0000
   LCHARG = .TRUE.
   LHFCALC = .TRUE.
   LWAVE = .TRUE.
   LREAL = .FALSE.

 POTCAR:    PAW_PBE K_pv 17Jan2003                
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE K_pv 17Jan2003                
   VRHFIN =K:  p6s1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   450.4813 eV,   33.1094 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE K_pv 17Jan2003                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.500    partial core radius                                                         
   POMASS =   39.098; ZVAL   =    7.000    mass and valenz                                          
   RCORE  =    3.100    outmost cutoff radius                                                       
   RWIGS  =    4.300; RWIGS  =    2.275    wigner-seitz radius (au A)                               
   ENMAX  =  116.731; ENMIN  =   87.548 eV                                                          
   RCLOC  =    2.806    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.424                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    3.171    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    3.267    radius for radial grids                                                     
   RDEPT  =    2.513    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -3522.0595   2.0000                                                             
     2  0  0.50      -353.3851   2.0000                                                             
     2  1  1.50      -280.0935   6.0000                                                             
     3  0  0.50       -35.3419   2.0000                                                             
     3  1  1.50       -18.8125   6.0000                                                             
     4  0  0.50        -2.3190   1.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -18.8124623     23  3.000                                                                 
     1    -20.4087390     23  3.000                                                                 
     0     -2.3190215     23  3.100                                                                 
     0     20.4087390     23  3.100                                                                 
     2     -1.3605826     23  3.000                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13

 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   594.3153 eV,   43.6809 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Fe 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)                               
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                                          
   RCLOC  =    1.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  511.368                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.356    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.442    radius for radial grids                                                     
   RDEPT  =    1.890    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -6993.8440   2.0000                                                             
     2  0  0.50      -814.6047   2.0000                                                             
     2  1  1.50      -693.3689   6.0000                                                             
     3  0  0.50       -89.4732   2.0000                                                             
     3  1  1.50       -55.6373   6.0000                                                             
     3  2  2.50        -3.8151   7.0000                                                             
     4  0  0.50        -4.2551   1.0000                                                             
     4  1  1.50        -3.4015   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -3.8151135     23  2.300                                                                 
     2     -5.1756961     23  2.300                                                                 
     0     -4.2550963     23  2.300                                                                 
     0      7.2035603     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     18.4316424     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> 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_PBE K_pv 17Jan2003                :
 energy of atom  1       EATOM= -450.4813
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW_PBE Al 04Jan2001                  :
 energy of atom  2       EATOM=  -53.5387
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  3       EATOM= -103.0669
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  5       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)


 POSCAR:  K Al Si  O Fe
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.429  0.352  0.361- 144 2.90 176 2.96  89 3.01  96 3.01  86 3.03 192 3.06 124 3.10 140 3.33
                           108 3.40 160 3.45  64 3.63  18 3.67  33 3.68  29 3.75  46 3.79  60 3.80
   2  0.430  0.352  0.863-  97 2.89  88 2.96 145 2.99 177 2.99  87 3.02 193 3.03 125 3.08 141 3.33
                           109 3.40 161 3.42  65 3.62  32 3.63  19 3.68  28 3.71  47 3.78  61 3.78
   3  0.422  0.848  0.363- 178 2.88 146 2.91 194 2.91  91 2.94  98 2.97  84 3.03 126 3.09 162 3.49
                           110 3.54  35 3.56 142 3.56  66 3.58 208 3.70  31 3.72  62 3.87  50 3.94
   4  0.428  0.851  0.859-  99 2.92 179 2.93 147 2.95  85 3.02  90 3.04 195 3.07 127 3.08 143 3.33
                           111 3.42 163 3.44  67 3.58  17 3.64  34 3.69  30 3.70  45 3.80  63 3.80
   5  0.932  0.358  0.359- 180 2.92  82 2.93 100 2.98  93 3.02 148 3.10 120 3.11 196 3.11 136 3.22
                           164 3.37 104 3.38  22 3.59  42 3.69  68 3.69  37 3.71  25 3.77  56 3.81
   6  0.931  0.353  0.864-  92 2.96 181 2.97 149 2.97 101 2.98  83 3.03 197 3.03 121 3.05 137 3.32
                           105 3.39 165 3.49  36 3.63  69 3.63  23 3.67  24 3.69  57 3.76  43 3.78
   7  0.943  0.842  0.364- 150 2.82 122 2.86 102 2.92  95 2.96 106 3.12 198 3.15  80 3.18 182 3.19
                           138 3.31  70 3.53  58 3.53 166 3.54  27 3.60  39 3.71  74 3.83  40 3.87
   8  0.930  0.851  0.861- 151 2.96 103 2.97 183 2.98  94 2.99  81 3.03 199 3.06 123 3.07 139 3.35
                           107 3.37 167 3.45  71 3.61  38 3.66  21 3.68  26 3.71  59 3.77  41 3.80
   9  0.072  0.150  0.136- 152 2.94 184 2.96  81 2.97 104 2.99 200 3.01 116 3.05  94 3.06 100 3.42
                           132 3.42 168 3.50  72 3.61  41 3.63  26 3.69  21 3.69  52 3.79  38 3.85
  10  0.076  0.148  0.648- 185 2.88 105 2.90  95 3.02 153 3.03 201 3.07  80 3.14 117 3.20 169 3.27
                           133 3.30 101 3.40  73 3.61  27 3.63  40 3.77  39 3.77  57 3.78  20 3.82
  11  0.068  0.646  0.136-  83 2.94 186 2.97 154 2.97 106 2.99  92 3.00 202 3.05 118 3.07 134 3.31
                           102 3.41 170 3.48  74 3.61  43 3.63  24 3.66  23 3.69  36 3.76  54 3.79
  12  0.071  0.649  0.639- 155 2.93 107 2.97 187 2.98  82 3.00  93 3.01 203 3.04 119 3.09 135 3.35
                           103 3.38 171 3.44  75 3.60  42 3.65  25 3.67  22 3.74  37 3.78  55 3.78
  13  0.567  0.151  0.137- 156 2.90  85 2.95 108 2.97 188 2.99 112 3.01 204 3.07  90 3.08 128 3.35
                            96 3.35 172 3.51  76 3.59  45 3.65  17 3.66  30 3.70  48 3.73  34 3.83
  14  0.569  0.149  0.642- 109 2.93 157 2.96 189 2.99  84 2.99 113 3.00  91 3.02 205 3.10 129 3.27
                           173 3.40  97 3.46  77 3.60  31 3.66  44 3.68 208 3.74  35 3.76  49 3.79
  15  0.567  0.638  0.133-  88 2.90 190 2.90  87 2.94 206 3.02 114 3.07 110 3.10 158 3.17 130 3.25
                            98 3.42 174 3.49  28 3.57  47 3.62  32 3.68  19 3.69  78 3.72  50 3.81
  16  0.569  0.648  0.639- 111 2.94 191 2.98  86 2.99 159 2.99  89 3.03 207 3.05 115 3.08 131 3.26
                            99 3.39 175 3.43  79 3.62  46 3.66  29 3.67  18 3.72  33 3.76  51 3.79
  17  0.392  0.086  0.897- 112 1.74 145 1.74 179 1.75  85 1.75  65 3.06  75 3.13  45 3.20  48 3.23
                             4 3.64  13 3.66   2 4.28
  18  0.391  0.588  0.397- 115 1.74 176 1.74 146 1.75  86 1.76  66 3.06  72 3.13  46 3.21  51 3.25
                             1 3.67  16 3.72   3 4.19
  19  0.391  0.588  0.897- 177 1.74 114 1.75 147 1.75  87 1.76  67 3.06  73 3.13  47 3.20  50 3.24
                             2 3.68  15 3.69   4 4.26
  20  0.901  0.098  0.401- 117 1.70 148 1.70  80 1.71 182 1.92  68 3.11  40 3.15  10 3.82   7 3.98
                             5 4.26
  21  0.891  0.087  0.897- 116 1.74 183 1.74 149 1.74  81 1.75  69 3.05  79 3.13  41 3.20  52 3.24
                             8 3.68   9 3.69   6 4.27
  22  0.891  0.588  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.06  76 3.13  42 3.21  55 3.24
                             5 3.59  12 3.74   7 4.10
  23  0.891  0.588  0.897- 118 1.74 181 1.74 151 1.75  83 1.75  71 3.05  77 3.13  43 3.20  54 3.25
                             6 3.67  11 3.69   8 4.26
  24  0.109  0.412  0.103- 121 1.74 186 1.74 152 1.75  92 1.76  72 3.06  66 3.13  36 3.20  57 3.24
                            11 3.66   6 3.69   9 4.22
  25  0.109  0.413  0.603- 187 1.74 120 1.75 153 1.75  93 1.76  73 3.06  67 3.14  37 3.19  56 3.23
                            12 3.67   5 3.77  10 4.37
  26  0.107  0.911  0.102- 123 1.74 184 1.74 154 1.75  94 1.75  74 3.06  64 3.14  38 3.19  59 3.24
                             9 3.69   8 3.71  11 4.27
  27  0.109  0.911  0.604- 155 1.74 122 1.74 185 1.74  95 1.76  75 3.04  65 3.13  39 3.20  58 3.25
                             7 3.60  10 3.63  12 4.23
  28  0.608  0.411  0.103- 125 1.74 156 1.75 190 1.75  88 1.76  76 3.05  70 3.13  32 3.20  61 3.24
                            15 3.57   2 3.71  13 4.19
  29  0.609  0.412  0.604- 124 1.74 191 1.74 157 1.74  89 1.75  77 3.05  71 3.13  33 3.21  60 3.24
                            16 3.67   1 3.75  14 4.27
  30  0.609  0.914  0.099- 127 1.73 188 1.74  90 1.74 158 1.78  68 3.10  78 3.11  34 3.22  63 3.23
                            13 3.70   4 3.70
  31  0.608  0.914  0.603- 159 1.74 189 1.75 126 1.75  91 1.75  79 3.06  69 3.13  35 3.21  62 3.24
                            14 3.66   3 3.72  16 4.29
  32  0.383  0.400  0.085-  88 1.60 130 1.61 160 1.62 193 1.63  48 2.97  57 3.08  28 3.20   2 3.63
                            15 3.68
  33  0.383  0.402  0.587-  89 1.59 131 1.61 161 1.63 192 1.63  49 2.98  56 3.09  29 3.21   1 3.68
                            16 3.76
  34  0.382  0.900  0.086-  90 1.60 128 1.61 195 1.63 162 1.63  50 2.98  59 3.08  30 3.22   4 3.69
                            13 3.83
  35  0.382  0.902  0.585-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.99  58 3.07  31 3.21   3 3.56
                            14 3.76
  36  0.883  0.400  0.085-  92 1.59 134 1.61 164 1.63 197 1.63  52 2.98  61 3.08  24 3.20   6 3.63
                            11 3.76
  37  0.885  0.401  0.585-  93 1.59 135 1.61 196 1.63 165 1.63  53 3.01  60 3.08  25 3.19   5 3.71
                            12 3.78
  38  0.882  0.899  0.084-  94 1.59 132 1.61 199 1.63 166 1.63  54 2.98  63 3.08  26 3.19   8 3.66
                             9 3.85
  39  0.884  0.900  0.586-  95 1.59 133 1.61 167 1.62 198 1.64  55 2.99  62 3.07  27 3.20   7 3.71
                            10 3.77
  40  0.120  0.101  0.416-  80 1.60 138 1.60 168 1.62 201 1.62  56 2.98  49 3.08  20 3.15  10 3.77
                             7 3.87
  41  0.117  0.100  0.913-  81 1.59 139 1.61 200 1.63 169 1.63  57 2.98  48 3.08  21 3.20   9 3.63
                             8 3.80
  42  0.117  0.599  0.415-  82 1.60 136 1.61 170 1.63 203 1.63  58 2.98  51 3.07  22 3.21  12 3.65
                             5 3.69
  43  0.117  0.600  0.915-  83 1.59 137 1.61 171 1.63 202 1.63  59 2.98  50 3.08  23 3.20  11 3.63
                             6 3.78
  44  0.621  0.103  0.419-  84 1.58 172 1.62 205 1.62 142 1.63  60 2.98  53 3.06  14 3.68   3 3.94

  45  0.618  0.099  0.915-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.98  52 3.08  17 3.20  13 3.65
                             4 3.80
  46  0.617  0.600  0.415-  86 1.59 140 1.61 207 1.63 174 1.63  62 2.98  55 3.07  18 3.21  16 3.66
                             1 3.79
  47  0.616  0.599  0.914-  87 1.60 141 1.61 175 1.63 206 1.63  63 2.99  54 3.07  19 3.20  15 3.62
                             2 3.78
  48  0.327  0.199  0.076- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.97  41 3.08  64 3.10  17 3.23
                            13 3.73   1 3.93   9 4.06
  49  0.327  0.203  0.585- 113 1.59  97 1.62 161 1.62 201 1.63  33 2.98  40 3.08  65 3.08  14 3.79
                             2 3.84  10 4.05
  50  0.328  0.698  0.078- 114 1.59 202 1.62  98 1.62 162 1.63  34 2.98  43 3.08  66 3.10  19 3.24
                            15 3.81   3 3.94  11 4.11
  51  0.328  0.700  0.578- 115 1.59  99 1.63 203 1.63 163 1.63  35 2.99  42 3.07  67 3.10  18 3.25
                            16 3.79   4 3.88  12 4.09
  52  0.829  0.199  0.078- 116 1.58 204 1.62 164 1.63 100 1.63  36 2.98  68 3.07  45 3.08  21 3.24
                             9 3.79   5 3.89  13 4.14
  53  0.830  0.199  0.581- 117 1.60 101 1.61 165 1.62 205 1.62  37 3.01  44 3.06  69 3.09  10 3.84
                             6 3.91  14 4.16
  54  0.827  0.698  0.078- 118 1.58 102 1.63 206 1.63 166 1.63  38 2.98  47 3.07  70 3.10  23 3.25
                            11 3.79   7 3.94  15 4.10
  55  0.827  0.698  0.578- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.99  46 3.07  71 3.10  22 3.24
                            12 3.78   8 3.90  16 4.12
  56  0.173  0.302  0.422- 120 1.59 192 1.62 104 1.62 168 1.63  40 2.98  33 3.09  72 3.10  25 3.23
                             5 3.81   9 3.95   1 4.09
  57  0.172  0.302  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.98  32 3.08  73 3.10  24 3.24
                             6 3.76  10 3.78   2 4.10
  58  0.172  0.801  0.422- 122 1.59 170 1.62 194 1.63 106 1.63  42 2.98  35 3.07  74 3.09  27 3.25
                             7 3.53  11 3.94   3 3.98
  59  0.172  0.801  0.922- 123 1.59 107 1.62 171 1.63 195 1.63  43 2.98  34 3.08  75 3.10  26 3.24
                             8 3.77  12 3.90   4 4.11
  60  0.673  0.303  0.423- 124 1.58 108 1.62 196 1.63 172 1.63  44 2.98  37 3.08  76 3.10  29 3.24
                             1 3.80  13 3.94   5 4.16
  61  0.672  0.301  0.922- 125 1.59 109 1.62 197 1.63 173 1.63  45 2.98  36 3.08  77 3.10  28 3.24
                             2 3.78  14 3.87   6 4.10
  62  0.673  0.802  0.424- 126 1.58 174 1.62 198 1.62 110 1.65  46 2.98  39 3.07  78 3.11  31 3.24
                             3 3.87  15 4.02   7 4.25
  63  0.671  0.801  0.920- 127 1.59 111 1.62 175 1.62 199 1.63  47 2.99  38 3.08  79 3.09  30 3.23
                             4 3.80  16 3.88   8 4.11
  64  0.321  0.083  0.197- 184 1.59 144 1.60 128 1.63  96 1.64  48 3.10 208 3.11  26 3.14   1 3.63
                            13 3.97   9 4.00
  65  0.322  0.084  0.701- 145 1.60 185 1.60 129 1.63  97 1.64  17 3.06  49 3.08  27 3.13   2 3.62
                            10 3.93  14 3.97
  66  0.323  0.583  0.199- 186 1.59 146 1.60 130 1.63  98 1.65  18 3.06  50 3.10  24 3.13   3 3.58
                            15 3.97  11 4.05
  67  0.323  0.585  0.699- 187 1.60 147 1.60 131 1.63  99 1.65  19 3.06  51 3.10  25 3.14   4 3.58
                            16 3.96  12 4.03
  68  0.821  0.083  0.196- 188 1.59 148 1.61 132 1.62 100 1.63  52 3.07  30 3.10  20 3.11   5 3.69
                             9 4.04  13 4.08
  69  0.823  0.084  0.700- 189 1.59 149 1.60 133 1.63 101 1.65  21 3.05  53 3.09  31 3.13   6 3.63
                            10 3.98  14 4.07
  70  0.822  0.583  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.06  54 3.10  28 3.13   7 3.53
                            11 3.99  15 4.01
  71  0.823  0.583  0.699- 191 1.59 151 1.60 135 1.63 103 1.65  23 3.05  55 3.10  29 3.13   8 3.61
                            12 3.99  16 4.06
  72  0.178  0.417  0.301- 176 1.59 152 1.60 136 1.63 104 1.65  24 3.06  56 3.10  18 3.13   9 3.61
                             5 3.92   1 4.03
  73  0.177  0.417  0.800- 177 1.59 153 1.60 137 1.63 105 1.65  25 3.06  57 3.10  19 3.13  10 3.61
                             6 3.98   2 4.06
  74  0.174  0.913  0.299- 178 1.60 154 1.60 138 1.63 106 1.64  26 3.06  58 3.09  11 3.61   7 3.83
                             3 3.99
  75  0.178  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.04  59 3.10  17 3.13  12 3.60
                             8 3.98   4 4.01
  76  0.677  0.416  0.301- 180 1.60 156 1.60 140 1.63 108 1.65  28 3.05  60 3.10  22 3.13  13 3.59
                             1 3.99   5 4.02
  77  0.678  0.416  0.801- 181 1.60 157 1.60 141 1.63 109 1.65  29 3.05  61 3.10  23 3.13  14 3.60
                             2 3.99   6 4.05
  78  0.670  0.913  0.299- 158 1.57 142 1.58 110 1.60 182 1.72  30 3.11  62 3.11  15 3.72   3 4.04

  79  0.678  0.916  0.800- 183 1.60 159 1.60 143 1.63 111 1.65  31 3.06  63 3.09  21 3.13  16 3.62
                             4 4.00   8 4.05
  80  0.011  0.075  0.424-  40 1.60  20 1.71  10 3.14   7 3.18
  81  0.010  0.074  0.923-  41 1.59  21 1.75   9 2.97   8 3.03
  82  0.009  0.575  0.424-  42 1.60  22 1.75   5 2.93  12 3.00
  83  0.010  0.576  0.926-  43 1.59  23 1.75  11 2.94   6 3.03
  84  0.514  0.070  0.428-  44 1.58 208 1.87  14 2.99   3 3.03
  85  0.510  0.074  0.926-  45 1.60  17 1.75  13 2.95   4 3.02
  86  0.509  0.576  0.425-  46 1.59  18 1.76  16 2.99   1 3.03
  87  0.509  0.575  0.924-  47 1.60  19 1.76  15 2.94   2 3.02
  88  0.491  0.424  0.075-  32 1.60  28 1.76  15 2.90   2 2.96
  89  0.490  0.424  0.576-  33 1.59  29 1.75   1 3.01  16 3.03
  90  0.490  0.924  0.077-  34 1.60  30 1.74   4 3.04  13 3.08
  91  0.490  0.926  0.575-  35 1.60  31 1.75   3 2.94  14 3.02
  92  0.991  0.425  0.075-  36 1.59  24 1.76   6 2.96  11 3.00
  93  0.992  0.426  0.574-  37 1.59  25 1.76  12 3.01   5 3.02
  94  0.989  0.925  0.075-  38 1.59  26 1.75   8 2.99   9 3.06
  95  0.991  0.924  0.575-  39 1.59  27 1.76   7 2.96  10 3.02
  96  0.352  0.171  0.165-  48 1.62  64 1.64   1 3.01  13 3.35
  97  0.351  0.177  0.675-  49 1.62  65 1.64   2 2.89  14 3.46
  98  0.355  0.673  0.168-  50 1.62  66 1.65   3 2.97  15 3.42
  99  0.354  0.675  0.669-  51 1.63  67 1.65   4 2.92  16 3.39
 100  0.856  0.174  0.168-  52 1.63  68 1.63   5 2.98   9 3.42
 101  0.857  0.173  0.670-  53 1.61  69 1.65   6 2.98  10 3.40
 102  0.853  0.672  0.168-  54 1.63  70 1.65   7 2.92  11 3.41
 103  0.855  0.672  0.668-  55 1.62  71 1.65   8 2.97  12 3.38
 104  0.146  0.327  0.332-  56 1.62  72 1.65   9 2.99   5 3.38
 105  0.146  0.328  0.832-  57 1.62  73 1.65  10 2.90   6 3.39
 106  0.140  0.825  0.331-  58 1.63  74 1.64  11 2.99   7 3.12
 107  0.145  0.828  0.833-  59 1.62  75 1.64  12 2.97   8 3.37
 108  0.646  0.328  0.333-  60 1.62  76 1.65  13 2.97   1 3.40
 109  0.646  0.327  0.832-  61 1.62  77 1.65  14 2.93   2 3.40
 110  0.649  0.828  0.332-  78 1.60  62 1.65  15 3.10   3 3.54
 111  0.645  0.826  0.830-  63 1.62  79 1.65  16 2.94   4 3.42
 112  0.386  0.160  0.008-  48 1.58  17 1.74  13 3.01
 113  0.388  0.163  0.518-  49 1.59 208 1.85  14 3.00
 114  0.387  0.660  0.009-  50 1.59  19 1.75  15 3.07
 115  0.385  0.661  0.508-  51 1.59  18 1.74  16 3.08
 116  0.887  0.159  0.009-  52 1.58  21 1.74   9 3.05
 117  0.881  0.151  0.506-  53 1.60  20 1.70  10 3.20
 118  0.884  0.659  0.008-  54 1.58  23 1.74  11 3.07
 119  0.885  0.660  0.507-  55 1.59  22 1.74  12 3.09
 120  0.113  0.338  0.491-  56 1.59  25 1.75   5 3.11
 121  0.115  0.340  0.992-  57 1.59  24 1.74   6 3.05
 122  0.115  0.839  0.493-  58 1.59  27 1.74   7 2.86
 123  0.114  0.839  0.992-  59 1.59  26 1.74   8 3.07
 124  0.615  0.341  0.493-  60 1.58  29 1.74   1 3.10
 125  0.615  0.340  0.992-  61 1.59  28 1.74   2 3.08
 126  0.614  0.842  0.491-  62 1.58  31 1.75   3 3.09
 127  0.614  0.841  0.990-  63 1.59  30 1.73   4 3.08
 128  0.374  0.003  0.155-  34 1.61  64 1.63  13 3.35
 129  0.374  0.006  0.652-  35 1.61  65 1.63  14 3.27
 130  0.375  0.504  0.154-  32 1.61  66 1.63  15 3.25
 131  0.377  0.507  0.655-  33 1.61  67 1.63  16 3.26
 132  0.872  0.002  0.153-  38 1.61  68 1.62   9 3.42
 133  0.876  0.004  0.655-  39 1.61  69 1.63  10 3.30
 134  0.874  0.503  0.153-  36 1.61  70 1.63  11 3.31
 135  0.875  0.502  0.655-  37 1.61  71 1.63  12 3.35
 136  0.125  0.496  0.347-  42 1.61  72 1.63   5 3.22
 137  0.124  0.496  0.845-  43 1.61  73 1.63   6 3.32
 138  0.128  0.997  0.348-  40 1.60  74 1.63   7 3.31
 139  0.126  0.997  0.844-  41 1.61  75 1.63   8 3.35
 140  0.625  0.497  0.346-  46 1.61  76 1.63   1 3.33
 141  0.626  0.496  0.846-  47 1.61  77 1.63   2 3.33
 142  0.634  0.001  0.350-  78 1.58  44 1.63   3 3.56
 143  0.626  0.996  0.846-  45 1.61  79 1.63   4 3.33
 144  0.371  0.141  0.313-  64 1.60 208 1.85   1 2.90
 145  0.373  0.135  0.816-  65 1.60  17 1.74   2 2.99
 146  0.373  0.637  0.315-  66 1.60  18 1.75   3 2.91
 147  0.372  0.638  0.816-  67 1.60  19 1.75   4 2.95
 148  0.869  0.133  0.313-  68 1.61  20 1.70   5 3.10
 149  0.872  0.137  0.816-  69 1.60  21 1.74   6 2.97
 150  0.873  0.636  0.315-  70 1.60  22 1.75   7 2.82
 151  0.873  0.637  0.816-  71 1.60  23 1.75   8 2.96
 152  0.128  0.364  0.185-  72 1.60  24 1.75   9 2.94
 153  0.127  0.364  0.684-  73 1.60  25 1.75  10 3.03
 154  0.122  0.861  0.183-  74 1.60  26 1.75  11 2.97
 155  0.128  0.862  0.685-  75 1.60  27 1.74  12 2.93
 156  0.627  0.363  0.185-  76 1.60  28 1.75  13 2.90
 157  0.628  0.363  0.685-  77 1.60  29 1.74  14 2.96
 158  0.636  0.868  0.185-  78 1.57  30 1.78  15 3.17
 159  0.628  0.864  0.684-  79 1.60  31 1.74  16 2.99
 160  0.364  0.321  0.127-  32 1.62  48 1.63   1 3.45
 161  0.362  0.324  0.632-  49 1.62  33 1.63   2 3.42
 162  0.364  0.821  0.129-  34 1.63  50 1.63   3 3.49
 163  0.362  0.822  0.627-  35 1.63  51 1.63   4 3.44
 164  0.865  0.321  0.128-  52 1.63  36 1.63   5 3.37
 165  0.870  0.320  0.627-  53 1.62  37 1.63   6 3.49
 166  0.862  0.820  0.127-  38 1.63  54 1.63   7 3.54
 167  0.863  0.820  0.627-  39 1.62  55 1.63   8 3.45
 168  0.138  0.180  0.373-  40 1.62  56 1.63   9 3.50
 169  0.135  0.180  0.870-  41 1.63  57 1.63  10 3.27
 170  0.137  0.679  0.372-  58 1.62  42 1.63  11 3.48
 171  0.136  0.679  0.872-  43 1.63  59 1.63  12 3.44
 172  0.637  0.180  0.374-  44 1.62  60 1.63  13 3.51
 173  0.636  0.179  0.872-  45 1.63  61 1.63  14 3.40
 174  0.637  0.680  0.373-  62 1.62  46 1.63  15 3.49
 175  0.635  0.679  0.871-  63 1.62  47 1.63  16 3.43
 176  0.298  0.469  0.344-  72 1.59  18 1.74   1 2.96
 177  0.297  0.469  0.843-  73 1.59  19 1.74   2 2.99
 178  0.295  0.960  0.340-  74 1.60 208 1.85   3 2.88
 179  0.298  0.967  0.845-  75 1.60  17 1.75   4 2.93
 180  0.798  0.468  0.343-  76 1.60  22 1.74   5 2.92
 181  0.798  0.468  0.844-  77 1.60  23 1.74   6 2.97
 182  0.800  0.966  0.340-  78 1.72  20 1.92   7 3.19
 183  0.798  0.968  0.844-  79 1.60  21 1.74   8 2.98
 184  0.201  0.030  0.155-  64 1.59  26 1.74   9 2.96
 185  0.201  0.031  0.658-  65 1.60  27 1.74  10 2.88
 186  0.203  0.532  0.156-  66 1.59  24 1.74  11 2.97
 187  0.203  0.532  0.655-  67 1.60  25 1.74  12 2.98
 188  0.701  0.034  0.154-  68 1.59  30 1.74  13 2.99
 189  0.703  0.032  0.655-  69 1.59  31 1.75  14 2.99
 190  0.701  0.531  0.156-  70 1.60  28 1.75  15 2.90
 191  0.702  0.532  0.657-  71 1.59  29 1.74  16 2.98
 192  0.295  0.351  0.480-  56 1.62  33 1.63   1 3.06
 193  0.294  0.350  0.977-  57 1.63  32 1.63   2 3.03
 194  0.294  0.850  0.477-  58 1.63  35 1.63   3 2.91
 195  0.294  0.849  0.979-  34 1.63  59 1.63   4 3.07
 196  0.795  0.349  0.478-  60 1.63  37 1.63   5 3.11
 197  0.795  0.349  0.978-  61 1.63  36 1.63   6 3.03
 198  0.795  0.853  0.478-  62 1.62  39 1.64   7 3.15
 199  0.794  0.849  0.977-  63 1.63  38 1.63   8 3.06
 200  0.205  0.151  0.020-  48 1.62  41 1.63   9 3.01
 201  0.206  0.152  0.525-  40 1.62  49 1.63  10 3.07
 202  0.206  0.650  0.022-  50 1.62  43 1.63  11 3.05
 203  0.205  0.651  0.523-  51 1.63  42 1.63  12 3.04
 204  0.707  0.150  0.022-  52 1.62  45 1.63  13 3.07
 205  0.709  0.153  0.526-  53 1.62  44 1.62  14 3.10
 206  0.704  0.650  0.022-  54 1.63  47 1.63  15 3.02
 207  0.705  0.650  0.522-  55 1.63  46 1.63  16 3.05
 208  0.391  0.088  0.398- 144 1.85 113 1.85 178 1.85  84 1.87  64 3.11   3 3.70  14 3.74   1 4.28



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)
     0.429198466  0.352100756  0.361152952
     0.430448833  0.352222453  0.862696945
     0.421894363  0.847657433  0.363397555
     0.428166222  0.851224031  0.859469252
     0.932254018  0.357675319  0.358893797
     0.931301854  0.352580342  0.863577988
     0.942681102  0.842333896  0.363841968
     0.930249482  0.850798890  0.860724587
     0.072472019  0.149858430  0.135974735
     0.075861213  0.147981997  0.647792953
     0.068420369  0.645947127  0.136128377
     0.070750397  0.649124363  0.639309914
     0.567322026  0.151326790  0.137121477
     0.568810649  0.149215322  0.641636722
     0.566516816  0.637888461  0.132801840
     0.568944459  0.647710453  0.638714181
     0.391941337  0.086480130  0.897414624
     0.391023788  0.588453287  0.397457190
     0.390784409  0.588273986  0.896606083
     0.901423188  0.098303528  0.400783266
     0.891404249  0.087080295  0.896898103
     0.890882546  0.587538949  0.396745795
     0.891191277  0.587773931  0.897256810
     0.109095838  0.412292616  0.103071951
     0.109499781  0.413004694  0.602574719
     0.106754134  0.911292712  0.102219506
     0.109221006  0.910961990  0.604080656
     0.608427202  0.411034242  0.102855803
     0.608999587  0.412391418  0.604022929
     0.608542240  0.914413597  0.099430840
     0.608498678  0.913620990  0.602975395
     0.382771778  0.400201180  0.084626545
     0.383426034  0.402252865  0.587060433
     0.382026597  0.900047115  0.085776302
     0.382302841  0.901765607  0.584785244
     0.883265987  0.400333989  0.085021814
     0.884750010  0.400983694  0.584959997
     0.881510555  0.899136058  0.083923553
     0.883687534  0.900410426  0.586082496
     0.120486032  0.100959501  0.415912616
     0.116708904  0.099669968  0.912676772
     0.117017873  0.599425377  0.415155023
     0.116776942  0.599798552  0.914815495
     0.620997873  0.102844193  0.418888959
     0.617608855  0.099333328  0.914893120
     0.616947534  0.599656754  0.415181376
     0.616321937  0.599222756  0.914147488
     0.327259240  0.198610788  0.076134934
     0.327483897  0.202839760  0.584511224
     0.328021726  0.698213021  0.078152053
     0.327515838  0.700003995  0.578438693
     0.828830315  0.199019600  0.077740561
     0.830391469  0.198844601  0.580558174
     0.826525125  0.698015075  0.077778601
     0.827461724  0.697658724  0.577968478
     0.172800059  0.302029654  0.422299618
     0.172042179  0.301960576  0.921399622
     0.171686013  0.800549987  0.421882674
     0.171525742  0.801253980  0.922228679
     0.672790368  0.302652735  0.422995087
     0.672446664  0.301006913  0.921968318
     0.673154555  0.801851844  0.423729696
     0.671433306  0.800567701  0.919830607
     0.320608828  0.083354401  0.196584376
     0.321773228  0.084179726  0.700836718
     0.322839981  0.583383905  0.199083401
     0.323362184  0.585404420  0.699483355
     0.821107091  0.083269976  0.195919717
     0.823481733  0.083559924  0.700129675
     0.821778500  0.582773573  0.198635367
     0.822772732  0.583025280  0.699434869
     0.177641411  0.416640090  0.301097785
     0.176755326  0.417026284  0.800237617
     0.173819320  0.912808158  0.299023562
     0.177948876  0.916102465  0.801172429
     0.677179295  0.416499942  0.300954627
     0.677883785  0.416390435  0.801316632
     0.670468369  0.913490784  0.298574500
     0.677544187  0.916200429  0.799986937
     0.011374771  0.075467746  0.423776678
     0.009507673  0.074456409  0.923099847
     0.009101045  0.575090190  0.424402936
     0.009774708  0.576025553  0.925891358
     0.514460042  0.070334217  0.427552401
     0.510413969  0.074487243  0.925583334
     0.509413008  0.576078880  0.424853545
     0.508693041  0.574793159  0.923937610
     0.490501679  0.424449593  0.074796343
     0.490453440  0.424009984  0.576120258
     0.490206436  0.924495677  0.076699900
     0.490061273  0.925594282  0.575141003
     0.990958566  0.425226056  0.075488103
     0.991598302  0.426412194  0.573943980
     0.989150602  0.924964644  0.074852744
     0.990865115  0.923525215  0.575428223
     0.352400079  0.171150094  0.164723726
     0.350650697  0.177262652  0.674519496
     0.354653648  0.672690556  0.168320205
     0.354342266  0.675138713  0.669043887
     0.855804452  0.173572881  0.168337146
     0.857441546  0.173190070  0.669925993
     0.852749458  0.672344404  0.167972768
     0.854588059  0.671535902  0.667574836
     0.146468670  0.327385844  0.332128380
     0.145750914  0.328040203  0.831578536
     0.140462993  0.824986805  0.331171176
     0.145312622  0.827997811  0.832971979
     0.646051839  0.327926705  0.332807252
     0.646030286  0.327360500  0.832389869
     0.648727871  0.828492079  0.332492286
     0.645452774  0.826178075  0.829851717
     0.386041353  0.160137354  0.007682609
     0.388011315  0.163111205  0.518295395
     0.386514239  0.660183173  0.008940624
     0.384874979  0.661096907  0.508369401
     0.886535680  0.159377391  0.008517872
     0.881458541  0.151190715  0.505961198
     0.884006787  0.659313450  0.008006647
     0.884552181  0.659605861  0.507479659
     0.112721446  0.338057186  0.490577045
     0.114904587  0.340476506  0.991728067
     0.114840013  0.839365451  0.492540996
     0.113654483  0.839343674  0.991881281
     0.615260247  0.340632194  0.492858939
     0.615379209  0.339773272  0.992294345
     0.614357198  0.842188306  0.491020285
     0.614180407  0.840771198  0.989870177
     0.374005673  0.003459505  0.154875919
     0.374006836  0.005869315  0.652166215
     0.375283386  0.503933542  0.153746197
     0.377083554  0.507145635  0.654776221
     0.871649986  0.001744045  0.153204259
     0.875953886  0.003834782  0.655281810
     0.874050315  0.503327996  0.153438137
     0.874508406  0.502416691  0.654692579
     0.124865090  0.495720611  0.346549718
     0.124200240  0.496299736  0.845349596
     0.127853918  0.997144027  0.347978013
     0.126058670  0.996910974  0.844129438
     0.625386666  0.496812348  0.345748809
     0.625704757  0.496316485  0.846161219
     0.634120715  0.001386050  0.349644521
     0.625838177  0.996055243  0.845924000
     0.370840850  0.141246677  0.313050232
     0.373094191  0.135357461  0.816410076
     0.372964447  0.636825619  0.315315079
     0.372398834  0.638081780  0.815690861
     0.868613137  0.133421625  0.312714998
     0.872426797  0.136716150  0.816047442
     0.872715349  0.636416184  0.314953999
     0.873101825  0.636629221  0.815551754
     0.127526747  0.363583833  0.184942425
     0.126500253  0.363651955  0.683953169
     0.122115420  0.861452579  0.183394953
     0.127993068  0.861542205  0.684874545
     0.626515532  0.362501615  0.184791970
     0.627872147  0.363039807  0.685154268
     0.636002499  0.868439004  0.185105934
     0.627563097  0.864178156  0.683867469
     0.363508352  0.320672037  0.127100740
     0.362370549  0.324492165  0.631588564
     0.364430655  0.820558839  0.128629862
     0.362285196  0.822124228  0.627147889
     0.864823680  0.320992090  0.128100253
     0.869994842  0.320036767  0.626755574
     0.862288902  0.820321830  0.127428040
     0.862506833  0.819766162  0.626917196
     0.138256128  0.179770149  0.372708966
     0.135215319  0.179571740  0.870198962
     0.136715745  0.678782617  0.372355411
     0.135948427  0.679291362  0.872138234
     0.636794369  0.180213644  0.374211715
     0.636095629  0.178830630  0.872093636
     0.637378626  0.680438877  0.373419220
     0.635203927  0.678761556  0.871430892
     0.297965609  0.468962591  0.344443704
     0.297079122  0.469230542  0.843367353
     0.294530561  0.959725901  0.339869150
     0.298482424  0.967124727  0.844563180
     0.797620111  0.468073637  0.343430980
     0.798297564  0.468103824  0.844230627
     0.800117971  0.965843509  0.340370510
     0.797992402  0.967726273  0.843544993
     0.200509632  0.030389338  0.154772510
     0.201452800  0.030863122  0.657508656
     0.202509135  0.531641054  0.156145495
     0.203085130  0.531776589  0.654915009
     0.700762060  0.033802177  0.153837949
     0.703005794  0.032283965  0.655190894
     0.701416036  0.530945285  0.156414266
     0.702361339  0.531662084  0.656560741
     0.294696388  0.351070981  0.479716223
     0.294473758  0.349650899  0.977214930
     0.294123025  0.850457617  0.476717843
     0.294002773  0.849494439  0.978541173
     0.795196908  0.349284267  0.478124312
     0.794907869  0.348715061  0.977579580
     0.795483528  0.852549623  0.478206742
     0.793603991  0.848754112  0.976598212
     0.205093793  0.151037927  0.020035402
     0.205581005  0.152400782  0.524532110
     0.205868714  0.650230848  0.021897017
     0.205059459  0.650715831  0.522685764
     0.706569011  0.150467987  0.022179563
     0.708581527  0.153324489  0.525703478
     0.704074163  0.650448918  0.022162835
     0.705037680  0.649903557  0.522472977
     0.390826072  0.088245401  0.398224946

  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 =    1124.0000    total number of electrons
   NUPDOWN=       4.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.57        98.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.176198  2.222691 18.822854  1.383441
  Thomas-Fermi vector in A             =   2.312565

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


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

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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          206
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



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

  length of vectors


 k-points in units of 2pi/SCALE and weight: 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) 
   0.42919847  0.35210076  0.36115295
   0.43044883  0.35222245  0.86269695
   0.42189436  0.84765743  0.36339755
   0.42816622  0.85122403  0.85946925
   0.93225402  0.35767532  0.35889380
   0.93130185  0.35258034  0.86357799
   0.94268110  0.84233390  0.36384197
   0.93024948  0.85079889  0.86072459
   0.07247202  0.14985843  0.13597473
   0.07586121  0.14798200  0.64779295
   0.06842037  0.64594713  0.13612838
   0.07075040  0.64912436  0.63930991
   0.56732203  0.15132679  0.13712148
   0.56881065  0.14921532  0.64163672
   0.56651682  0.63788846  0.13280184
   0.56894446  0.64771045  0.63871418
   0.39194134  0.08648013  0.89741462
   0.39102379  0.58845329  0.39745719
   0.39078441  0.58827399  0.89660608
   0.90142319  0.09830353  0.40078327
   0.89140425  0.08708029  0.89689810
   0.89088255  0.58753895  0.39674580
   0.89119128  0.58777393  0.89725681
   0.10909584  0.41229262  0.10307195
   0.10949978  0.41300469  0.60257472
   0.10675413  0.91129271  0.10221951
   0.10922101  0.91096199  0.60408066
   0.60842720  0.41103424  0.10285580
   0.60899959  0.41239142  0.60402293
   0.60854224  0.91441360  0.09943084
   0.60849868  0.91362099  0.60297540
   0.38277178  0.40020118  0.08462655
   0.38342603  0.40225286  0.58706043
   0.38202660  0.90004711  0.08577630
   0.38230284  0.90176561  0.58478524
   0.88326599  0.40033399  0.08502181
   0.88475001  0.40098369  0.58496000
   0.88151055  0.89913606  0.08392355
   0.88368753  0.90041043  0.58608250
   0.12048603  0.10095950  0.41591262
   0.11670890  0.09966997  0.91267677
   0.11701787  0.59942538  0.41515502
   0.11677694  0.59979855  0.91481550
   0.62099787  0.10284419  0.41888896
   0.61760886  0.09933333  0.91489312
   0.61694753  0.59965675  0.41518138
   0.61632194  0.59922276  0.91414749
   0.32725924  0.19861079  0.07613493
   0.32748390  0.20283976  0.58451122
   0.32802173  0.69821302  0.07815205
   0.32751584  0.70000400  0.57843869
   0.82883031  0.19901960  0.07774056
   0.83039147  0.19884460  0.58055817
   0.82652513  0.69801508  0.07777860
   0.82746172  0.69765872  0.57796848
   0.17280006  0.30202965  0.42229962
   0.17204218  0.30196058  0.92139962
   0.17168601  0.80054999  0.42188267
   0.17152574  0.80125398  0.92222868
   0.67279037  0.30265274  0.42299509
   0.67244666  0.30100691  0.92196832
   0.67315455  0.80185184  0.42372970
   0.67143331  0.80056770  0.91983061
   0.32060883  0.08335440  0.19658438
   0.32177323  0.08417973  0.70083672
   0.32283998  0.58338391  0.19908340
   0.32336218  0.58540442  0.69948336
   0.82110709  0.08326998  0.19591972
   0.82348173  0.08355992  0.70012968
   0.82177850  0.58277357  0.19863537
   0.82277273  0.58302528  0.69943487
   0.17764141  0.41664009  0.30109778
   0.17675533  0.41702628  0.80023762
   0.17381932  0.91280816  0.29902356
   0.17794888  0.91610247  0.80117243
   0.67717930  0.41649994  0.30095463
   0.67788378  0.41639044  0.80131663
   0.67046837  0.91349078  0.29857450
   0.67754419  0.91620043  0.79998694
   0.01137477  0.07546775  0.42377668
   0.00950767  0.07445641  0.92309985
   0.00910104  0.57509019  0.42440294
   0.00977471  0.57602555  0.92589136
   0.51446004  0.07033422  0.42755240
   0.51041397  0.07448724  0.92558333
   0.50941301  0.57607888  0.42485354
   0.50869304  0.57479316  0.92393761
   0.49050168  0.42444959  0.07479634
   0.49045344  0.42400998  0.57612026
   0.49020644  0.92449568  0.07669990
   0.49006127  0.92559428  0.57514100
   0.99095857  0.42522606  0.07548810
   0.99159830  0.42641219  0.57394398
   0.98915060  0.92496464  0.07485274
   0.99086512  0.92352521  0.57542822
   0.35240008  0.17115009  0.16472373
   0.35065070  0.17726265  0.67451950
   0.35465365  0.67269056  0.16832021
   0.35434227  0.67513871  0.66904389
   0.85580445  0.17357288  0.16833715
   0.85744155  0.17319007  0.66992599
   0.85274946  0.67234440  0.16797277
   0.85458806  0.67153590  0.66757484
   0.14646867  0.32738584  0.33212838
   0.14575091  0.32804020  0.83157854
   0.14046299  0.82498680  0.33117118
   0.14531262  0.82799781  0.83297198
   0.64605184  0.32792670  0.33280725
   0.64603029  0.32736050  0.83238987
   0.64872787  0.82849208  0.33249229
   0.64545277  0.82617808  0.82985172
   0.38604135  0.16013735  0.00768261
   0.38801132  0.16311121  0.51829539
   0.38651424  0.66018317  0.00894062
   0.38487498  0.66109691  0.50836940
   0.88653568  0.15937739  0.00851787
   0.88145854  0.15119072  0.50596120
   0.88400679  0.65931345  0.00800665
   0.88455218  0.65960586  0.50747966
   0.11272145  0.33805719  0.49057704
   0.11490459  0.34047651  0.99172807
   0.11484001  0.83936545  0.49254100
   0.11365448  0.83934367  0.99188128
   0.61526025  0.34063219  0.49285894
   0.61537921  0.33977327  0.99229434
   0.61435720  0.84218831  0.49102028
   0.61418041  0.84077120  0.98987018
   0.37400567  0.00345951  0.15487592
   0.37400684  0.00586932  0.65216622
   0.37528339  0.50393354  0.15374620
   0.37708355  0.50714563  0.65477622
   0.87164999  0.00174404  0.15320426
   0.87595389  0.00383478  0.65528181
   0.87405032  0.50332800  0.15343814
   0.87450841  0.50241669  0.65469258
   0.12486509  0.49572061  0.34654972
   0.12420024  0.49629974  0.84534960
   0.12785392  0.99714403  0.34797801
   0.12605867  0.99691097  0.84412944
   0.62538667  0.49681235  0.34574881
   0.62570476  0.49631648  0.84616122
   0.63412072  0.00138605  0.34964452
   0.62583818  0.99605524  0.84592400
   0.37084085  0.14124668  0.31305023
   0.37309419  0.13535746  0.81641008
   0.37296445  0.63682562  0.31531508
   0.37239883  0.63808178  0.81569086
   0.86861314  0.13342163  0.31271500
   0.87242680  0.13671615  0.81604744
   0.87271535  0.63641618  0.31495400
   0.87310183  0.63662922  0.81555175
   0.12752675  0.36358383  0.18494243
   0.12650025  0.36365196  0.68395317
   0.12211542  0.86145258  0.18339495
   0.12799307  0.86154220  0.68487454
   0.62651553  0.36250162  0.18479197
   0.62787215  0.36303981  0.68515427
   0.63600250  0.86843900  0.18510593
   0.62756310  0.86417816  0.68386747
   0.36350835  0.32067204  0.12710074
   0.36237055  0.32449217  0.63158856
   0.36443066  0.82055884  0.12862986
   0.36228520  0.82212423  0.62714789
   0.86482368  0.32099209  0.12810025
   0.86999484  0.32003677  0.62675557
   0.86228890  0.82032183  0.12742804
   0.86250683  0.81976616  0.62691720
   0.13825613  0.17977015  0.37270897
   0.13521532  0.17957174  0.87019896
   0.13671575  0.67878262  0.37235541
   0.13594843  0.67929136  0.87213823
   0.63679437  0.18021364  0.37421171
   0.63609563  0.17883063  0.87209364
   0.63737863  0.68043888  0.37341922
   0.63520393  0.67876156  0.87143089
   0.29796561  0.46896259  0.34444370
   0.29707912  0.46923054  0.84336735
   0.29453056  0.95972590  0.33986915
   0.29848242  0.96712473  0.84456318
   0.79762011  0.46807364  0.34343098
   0.79829756  0.46810382  0.84423063
   0.80011797  0.96584351  0.34037051
   0.79799240  0.96772627  0.84354499
   0.20050963  0.03038934  0.15477251
   0.20145280  0.03086312  0.65750866
   0.20250913  0.53164105  0.15614550
   0.20308513  0.53177659  0.65491501
   0.70076206  0.03380218  0.15383795
   0.70300579  0.03228396  0.65519089
   0.70141604  0.53094528  0.15641427
   0.70236134  0.53166208  0.65656074
   0.29469639  0.35107098  0.47971622
   0.29447376  0.34965090  0.97721493
   0.29412303  0.85045762  0.47671784
   0.29400277  0.84949444  0.97854117
   0.79519691  0.34928427  0.47812431
   0.79490787  0.34871506  0.97757958
   0.79548353  0.85254962  0.47820674
   0.79360399  0.84875411  0.97659821
   0.20509379  0.15103793  0.02003540
   0.20558100  0.15240078  0.52453211
   0.20586871  0.65023085  0.02189702
   0.20505946  0.65071583  0.52268576
   0.70656901  0.15046799  0.02217956
   0.70858153  0.15332449  0.52570348
   0.70407416  0.65044892  0.02216284
   0.70503768  0.64990356  0.52247298
   0.39082607  0.08824540  0.39822495

 position of ions in cartesian coordinates  (Angst):
   3.58649911  2.65722924  4.96864344
   1.61385915 -1.00323617 11.86874840
   1.68572284 10.09230551  4.99952408
  -0.20403855  6.52359850 11.82434268
  10.94544385  2.75754792  4.93756260
   8.94686179 -1.00428816 11.88086954
   9.33296187 10.00901272  5.00563818
   7.14832257  6.50803934 11.84161323
  -0.01764597  1.26046168  1.87070318
  -1.99253034 -2.50507155  8.91215811
  -1.86438953  8.71880599  1.87281695
  -3.83871608  5.09232795  8.79545078
   7.22235490  1.27416719  1.88647975
   5.24945652 -2.44157353  8.82746237
   5.47524078  8.62192191  1.82705135
   3.46757378  5.07541769  8.78725485
   1.86904553 -5.25259584 12.34638471
   2.03185747  5.94606259  5.46810721
   0.04798162  2.29856034 12.33526103
  11.26168965 -1.44838960  5.51386646
   9.18635626 -5.23979976 12.33927856
   9.36119582  5.93750873  5.45832003
   7.37845200  2.28628959 12.34421355
  -0.29571724  5.44682590  1.41803569
  -2.27478299  1.81014292  8.29005802
  -2.12390220 12.95629413  1.40630797
  -4.07834888  9.28671002  8.31077629
   7.02516808  5.42948262  1.41506198
   5.03964114  1.79034647  8.30998210
   5.22741271 13.02358444  1.36794228
   3.23116921  9.33476287  8.29557042
   3.83055047  5.39970146  1.16426884
   1.83869406  1.76175839  8.07661672
   2.01476271 12.90726803  1.18008688
   0.03216115  9.28932397  8.04531529
  11.16103491  5.39881218  1.16970685
   9.19628952  1.75801190  8.04771949
   9.34312800 12.90709772  1.15459726
   7.37747124  9.25947414  8.06316253
  -0.24910550 -1.51892805  5.72201191
  -2.27134819 -5.16571092 12.55635718
  -2.09224603  5.98181472  5.71158915
  -4.08016482  2.33888424 12.58578114
   7.06508372 -1.51232215  5.76295963
   5.05954397 -5.18695669 12.58684908
   5.23107659  5.98510140  5.71195171
   3.24318518  2.33510407 12.57659087
   3.77703389  2.43048204  1.04744358
   1.74745749 -1.21811379  8.04154540
   1.98076969  9.92805066  1.07519454
  -0.01862252  6.30186669  7.95800118
  11.11749729  2.42490481  1.06953336
   9.14542443 -1.24932189  7.98716042
   9.28632978  9.92780120  1.07005670
   7.31618893  6.27003541  7.95153209
  -0.23222246  1.45783671  5.80988253
  -2.22389763 -2.18765118 12.67636375
  -2.04242195  8.95691090  5.80414633
  -4.03307129  5.31394898 12.68776970
   7.08792228  1.46212736  5.81945060
   5.10849718 -2.20614363 12.68418772
   5.29236473  8.96299931  5.82955716
   3.30285475  5.32114054 12.65477767
   3.61668528 -0.18210413  2.70455403
   1.62950273 -3.85176586  9.64191970
   1.83848643  7.31837027  2.73893493
  -0.14712013  3.69481037  9.62330051
  10.95221815 -0.17852022  2.69540983
   8.98486284 -3.85592270  9.63219240
   9.15220258  7.31246453  2.73277101
   7.17829655  3.65939034  9.62263345
  -0.09306503  4.06620399  4.14242090
  -2.08841630  0.42727099 11.00945006
  -1.92788938 11.54200973  4.11388431
  -3.87217502  7.92483266 11.02231095
   7.22652871  4.06514200  4.14045136
   5.25141511  0.40983102 11.02429485
   5.34763192 11.55555315  4.10770623
   3.45153925  7.93496221 11.00600127
  -1.78704549 -1.95966000  5.83020352
  -3.79246327 -5.62094578 12.69975499
  -3.62234472  5.54836864  5.83881940
  -5.60614378  1.90054375 12.73815983
   5.58695111 -2.06442110  5.88214889
   3.53613807 -5.63861668 12.73392212
   3.70216742  5.55994477  5.84501876
   1.71549298  1.89627915 12.71128069
   5.36053409  5.83609467  1.02902762
   3.37176392  2.16879618  7.92610478
   3.54762564 13.34116651  1.05521623
   1.56333650  9.71804788  7.91263246
  12.68697676  5.84271873  1.03854465
  10.71381295  2.22080841  7.89616416
  10.86309000 13.36170616  1.02980356
   8.90671662  9.68483894  7.91658395
   3.89267780  1.37068866  2.26622392
   1.82176281 -2.25994963  9.27985457
   2.10500974  8.88586901  2.31570330
   0.10436562  5.26637551  9.20452264
  11.24477780  1.38073369  2.31593637
   9.27944271 -2.28764530  9.21665841
   9.40502895  8.88320108  2.31092336
   7.45206437  5.22292870  9.18431183
  -0.35144840  2.49754068  4.56933133
  -2.34653102 -1.13962602 11.44062985
  -2.22785763  9.98673568  4.55616237
  -4.15919202  6.36784031 11.45980044
   6.96309352  2.50071622  4.57867106
   4.98208111 -1.15577081 11.45179194
   5.20065047 10.02979614  4.57433785
   3.18709018  6.36326203 11.41687274
   5.04846931  2.35181580  0.10569523
   3.04010709 -1.33198373  7.13056615
   3.24937737  9.86159743  0.12300266
   1.23994484  6.22848693  6.99400705
  12.38042476  2.33428943  0.11718656
  10.36128229 -1.42116204  6.96087565
  10.54477205  9.85533972  0.11015325
   8.56940824  6.21256367  6.98176622
  -1.51314878  1.50100213  6.74922468
  -3.47883884 -2.12204545 13.64392324
  -3.29547924  9.02461182  6.77624418
  -5.29454371  5.37808062 13.64603113
   5.83100638  1.52305889  6.78061836
   3.85369113 -2.13675464 13.65171394
   4.01860654  9.07816214  6.75532266
   2.04129255  5.41423084 13.61836290
   4.85227143 -1.07889142  2.13074049
   2.86997077 -4.67389080  8.97232425
   3.07290477  6.45476448  2.11519809
   1.09922878  2.84452102  9.00823199
  12.15586338 -1.09247951  2.10774226
  10.21874995 -4.72723338  9.01518775
  10.38353425  6.44790862  2.11095989
   8.40415674  2.77402474  9.00708128
  -1.33148405  4.92341087  4.76773615
  -3.32293977  1.28986126 11.63008831
  -3.09935351 12.45266342  4.78738624
  -5.09393384  8.82624056 11.61330172
   6.00069491  4.94567510  4.75671746
   4.02111187  1.28418659 11.64125441
   7.89758155 -2.53227756  4.81031360
   2.22408675  8.80026935 11.63799080
   3.68187368 -0.16204216  4.30685939
   1.73837081 -3.92615043 11.23194632
   1.91905818  7.27322108  4.33801854
  -0.07963659  3.63834444 11.22205156
  11.00404161 -0.27725611  4.30224734
   9.05042977 -3.90307245 11.22695731
   9.24360753  7.26970120  4.33305089
   7.26173751  3.61751872 11.22013776
  -0.17518438  4.11659186  2.54438725
  -2.17093479  0.47381877  9.40964045
  -2.04150788 11.61412358  2.52309756
  -3.94598437  7.95364620  9.42231649
   7.13978678  4.10141765  2.54231733
   5.17189320  0.45584368  9.42616485
   5.45528328 11.70668171  2.54663677
   3.36751027  8.00063554  9.40846141
   3.66620117  3.89370857  1.74861719
   1.63356897  0.26735887  8.68922256
   1.87319022 11.39911950  1.76965443
  -0.14239094  7.78245798  8.62812897
  11.00564296  3.89122259  1.76236821
   9.10578859  0.23565571  8.62273160
   9.17272677 11.40433145  1.75312008
   7.19555591  7.74868533  8.62495515
  -0.10115149 -0.01841235  5.12762792
  -2.11941730 -3.65408858 11.97195908
  -1.91962118  7.48759899  5.12276380
  -3.91622574  3.84581360 11.99863906
   7.19516251 -0.02271684  5.14830232
   5.21392054 -3.67906731 11.99802549
   5.40519405  7.50473546  5.13739940
   3.40287348  3.84301217 11.98890765
   1.30927265  4.53644057  4.73876218
  -0.68480065  0.89730819 11.60281716
  -0.49049156 11.94923487  4.67582672
  -2.46226505  8.37519074 11.61926902
   8.63672303  4.53046870  4.72482941
   6.65897329  0.87406257 11.61469385
   6.89263459 12.03756169  4.68272430
   4.85772127  8.39167077 11.60526108
   2.21387000 -0.67320434  2.12931782
   0.23072988 -4.33708072  9.04582409
   0.43234428  6.85387030  2.14820698
  -1.53921414  3.21387234  9.01014140
   9.53427626 -0.61506278  2.11646039
   7.58285443 -4.29879173  9.01393695
   7.74306009  6.84144575  2.15190465
   5.76935382  3.20013337  9.03278294
   1.14912221  1.77599098  6.59980446
  -0.82349007 -1.87811862 13.44425548
  -0.64603098  9.30694114  6.55855357
  -2.63595250  5.62812322 13.46250157
   8.49449940  1.76074916  6.57790338
   6.51008438 -1.89485309 13.44927223
   6.68574829  9.32752570  6.57903744
   4.69387381  5.63117884 13.43577084
   2.38123028  2.12479112  0.27564157
   0.38122065 -1.53857239  7.21636918
   0.58723965  9.61734059  0.30125316
  -1.41388600  5.96785260  7.19096764
   9.72167720  2.10056444  0.30514035
   7.74249526 -1.53323638  7.23248453
   7.88439911  9.61867860  0.30491022
   5.91485608  5.95719257  7.18804018
   3.82752469 -1.58094824  5.47866979



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


 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         1765
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   517276. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      19228. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      4.3238: real time      4.3476
 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    1124.0000016 magnetization       3.9999991
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          796 (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      0.0105: real time      0.0106


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




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


    POTLOK:  cpu time      0.2244: real time      0.2259
    SETDIJ:  cpu time      0.0984: real time      0.0990
    TRIAL :  cpu time     92.8526: real time     93.5314
    CORREC:  cpu time     84.8944: real time     85.5008
    CHARGE:  cpu time      0.2129: real time      0.2141
    --------------------------------------------
      LOOP:  cpu time    178.2910: real time    179.5916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095475E+04  (-0.9907465E-02)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0084172 magnetization       3.3878397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.22305634
  -exchange      EXHF   =      4801.90581204
  -V(xc)+E(xc)   XCENC  =      1967.23195469
  PAW double counting   =    318620.70001213  -317743.25899497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.78156698
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.47515890 eV

  energy without entropy =    -2095.47515890  energy(sigma->0) =    -2095.47515890
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2224: real time      0.2239
    SETDIJ:  cpu time      0.0982: real time      0.0986
    TRIAL :  cpu time     92.8435: real time     93.4871
    CORREC:  cpu time     84.8577: real time     85.4362
    CHARGE:  cpu time      0.2116: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time    178.2347: real time    179.4726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9907101E-02  (-0.1708749E-02)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0082843 magnetization       3.3875530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.38428188
  -exchange      EXHF   =      4801.90554305
  -V(xc)+E(xc)   XCENC  =      1967.23247321
  PAW double counting   =    318623.30802996  -317745.87253173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.62497915
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.48506600 eV

  energy without entropy =    -2095.48506600  energy(sigma->0) =    -2095.48506600
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2063: real time      0.2077
    SETDIJ:  cpu time      0.0985: real time      0.0989
    TRIAL :  cpu time     92.8756: real time     93.4828
    CORREC:  cpu time     85.0150: real time     85.5522
    CHARGE:  cpu time      0.2127: real time      0.2141
    --------------------------------------------
      LOOP:  cpu time    178.4200: real time    179.5790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1708741E-02  (-0.3034445E-03)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0083644 magnetization       3.3876073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.37928032
  -exchange      EXHF   =      4801.90708173
  -V(xc)+E(xc)   XCENC  =      1967.23282958
  PAW double counting   =    318622.19349694  -317744.75217390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.63940929
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.48677474 eV

  energy without entropy =    -2095.48677474  energy(sigma->0) =    -2095.48677474
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2050: real time      0.2062
    SETDIJ:  cpu time      0.0982: real time      0.0987
    TRIAL :  cpu time     92.8593: real time     93.4819
    CORREC:  cpu time     84.9456: real time     85.5252
    CHARGE:  cpu time      0.2097: real time      0.2110
    --------------------------------------------
      LOOP:  cpu time    178.3190: real time    179.5315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3034479E-03  (-0.7451065E-04)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0083525 magnetization       3.3876795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.35721984
  -exchange      EXHF   =      4801.90636371
  -V(xc)+E(xc)   XCENC  =      1967.23242244
  PAW double counting   =    318621.72803968  -317744.28785376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.65951096
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.48707819 eV

  energy without entropy =    -2095.48707819  energy(sigma->0) =    -2095.48707819
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2066: real time      0.2083
    SETDIJ:  cpu time      0.0987: real time      0.0992
    TRIAL :  cpu time     92.8612: real time     93.5525
    CORREC:  cpu time     84.8760: real time     85.4476
    CHARGE:  cpu time      0.2139: real time      0.2154
    --------------------------------------------
      LOOP:  cpu time    178.2575: real time    179.5376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7450983E-04  (-0.2771361E-04)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0083238 magnetization       3.3876991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.36290875
  -exchange      EXHF   =      4801.90690842
  -V(xc)+E(xc)   XCENC  =      1967.23266218
  PAW double counting   =    318621.86503283  -317744.42499604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.65453186
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.48715270 eV

  energy without entropy =    -2095.48715270  energy(sigma->0) =    -2095.48715270
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2071: real time      0.2084
    SETDIJ:  cpu time      0.0990: real time      0.0994
    TRIAL :  cpu time     92.9162: real time     93.5805
    CORREC:  cpu time     84.8858: real time     85.4577
    CHARGE:  cpu time      0.2102: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time    178.3195: real time    179.5707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2771009E-04  (-0.1366422E-04)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0083234 magnetization       3.3876976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.36835648
  -exchange      EXHF   =      4801.90730832
  -V(xc)+E(xc)   XCENC  =      1967.23283988
  PAW double counting   =    318622.06068835  -317744.62039913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.64994187
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.48718041 eV

  energy without entropy =    -2095.48718041  energy(sigma->0) =    -2095.48718041
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2281
    SETDIJ:  cpu time      0.1010: real time      0.1017
    TRIAL :  cpu time     92.8232: real time     93.5106
    CORREC:  cpu time     84.8524: real time     85.4902
    CHARGE:  cpu time      0.2012: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    178.2052: real time    179.5562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365389E-04  (-0.6720020E-05)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0083098 magnetization       3.3876900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.36892161
  -exchange      EXHF   =      4801.90736531
  -V(xc)+E(xc)   XCENC  =      1967.23287434
  PAW double counting   =    318622.13668513  -317744.69670767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.64917009
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.48719407 eV

  energy without entropy =    -2095.48719407  energy(sigma->0) =    -2095.48719407
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2070: real time      0.2084
    SETDIJ:  cpu time      0.0986: real time      0.0991
    TRIAL :  cpu time     92.9514: real time     93.5699
    CORREC:  cpu time     85.0002: real time     85.5419
    CHARGE:  cpu time      0.2018: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    178.4600: real time    179.6454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6717343E-05  (-0.2718687E-05)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0082969 magnetization       3.3876916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.36688524
  -exchange      EXHF   =      4801.90724547
  -V(xc)+E(xc)   XCENC  =      1967.23282711
  PAW double counting   =    318622.03437464  -317744.59441249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.65103079
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.48720078 eV

  energy without entropy =    -2095.48720078  energy(sigma->0) =    -2095.48720078
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2057: real time      0.2071
    SETDIJ:  cpu time      0.0984: real time      0.0990
    TRIAL :  cpu time     92.8408: real time     93.4996
    CORREC:  cpu time     84.9227: real time     85.5022
    CHARGE:  cpu time      0.2093: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time    178.2779: real time    179.5331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2718964E-05  (-0.9293951E-06)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0083004 magnetization       3.3876962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.36631970
  -exchange      EXHF   =      4801.90720156
  -V(xc)+E(xc)   XCENC  =      1967.23282069
  PAW double counting   =    318621.95179702  -317744.51171270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.65167090
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.48720350 eV

  energy without entropy =    -2095.48720350  energy(sigma->0) =    -2095.48720350
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2075: real time      0.2087
    SETDIJ:  cpu time      0.0981: real time      0.0986
    TRIAL :  cpu time     92.7994: real time     93.4239
    CORREC:  cpu time     84.9457: real time     85.5154
    EDDIAG:  cpu time     84.3054: real time     84.8511
    CHARGE:  cpu time      0.2459: real time      0.2471
    --------------------------------------------
      LOOP:  cpu time    262.6032: real time    264.3584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9293699E-06  (-0.3229360E-06)
 number of electron    1124.0000016 magnetization       3.9999991
 augmentation part      142.0083037 magnetization       3.3876960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42389.82703857
  -Hartree energ DENC   =    -27117.36685931
  -exchange      EXHF   =      4801.90720801
  -V(xc)+E(xc)   XCENC  =      1967.23284431
  PAW double counting   =    318621.92853756  -317744.48850600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.65111451
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.48720443 eV

  energy without entropy =    -2095.48720443  energy(sigma->0) =    -2095.48720443
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9287


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.1222       2  -5.0787       3  -5.1645       4  -5.1225       5  -5.2518
       6  -5.1023       7  -5.3988       8  -5.1108       9  -5.1405      10  -5.2783
      11  -5.1224      12  -5.1020      13  -5.1618      14  -5.1012      15  -5.3292
      16  -5.1059      17 -70.6504      18 -70.7200      19 -70.7019      20 -71.9077
      21 -70.6915      22 -70.7521      23 -70.6762      24 -70.7066      25 -70.7344
      26 -70.7345      27 -70.7719      28 -70.7343      29 -70.6763      30 -71.1544
      31 -70.8047      32 -81.9684      33 -81.9635      34 -82.0484      35 -82.0360
      36 -81.9683      37 -82.0409      38 -82.0494      39 -82.1055      40 -82.2024
      41 -81.9473      42 -81.9788      43 -81.9269      44 -82.2508      45 -81.9604
      46 -82.0493      47 -81.9638      48 -81.9052      49 -81.9607      50 -81.9669
      51 -81.9571      52 -82.0105      53 -82.2752      54 -81.9819      55 -81.9870
      56 -82.0180      57 -81.9492      58 -82.0503      59 -81.9323      60 -82.0351
      61 -81.9276      62 -82.3598      63 -82.0189      64 -81.6256      65 -81.6248
      66 -81.6154      67 -81.5967      68 -81.9645      69 -81.6924      70 -81.6695
      71 -81.6072      72 -81.6223      73 -81.5830      74 -81.7119      75 -81.6066
      76 -81.6666      77 -81.5732      78 -83.0747      79 -81.6098      80 -63.9301
      81 -63.3775      82 -63.4271      83 -63.3547      84 -63.5892      85 -63.3916
      86 -63.4246      87 -63.3915      88 -63.4276      89 -63.3700      90 -63.5882
      91 -63.4494      92 -63.3886      93 -63.4302      94 -63.4359      95 -63.5129
      96 -64.2127      97 -64.2556      98 -64.2308      99 -64.2047     100 -64.4205
     101 -64.3886     102 -64.2702     103 -64.2274     104 -64.2483     105 -64.2064
     106 -64.3576     107 -64.2035     108 -64.2800     109 -64.1870     110 -65.1791
     111 -64.2381     112 -63.2872     113 -63.4108     114 -63.3179     115 -63.2952
     116 -63.3305     117 -64.0685     118 -63.2923     119 -63.3299     120 -63.3832
     121 -63.2874     122 -63.4223     123 -63.2859     124 -63.3261     125 -63.2831
     126 -63.5266     127 -63.4806     128 -64.1755     129 -64.1635     130 -64.1270
     131 -64.0910     132 -64.3286     133 -64.2103     134 -64.1377     135 -64.1336
     136 -64.1307     137 -64.0685     138 -64.3141     139 -64.1003     140 -64.1638
     141 -64.0855     142 -65.0270     143 -64.0959     144 -63.2529     145 -63.0516
     146 -63.0944     147 -63.0623     148 -63.8392     149 -63.0993     150 -63.1639
     151 -63.0414     152 -63.0795     153 -63.0707     154 -63.1719     155 -63.0948
     156 -63.1180     157 -63.0335     158 -64.3689     159 -63.0870     160 -64.1046
     161 -64.1480     162 -64.1622     163 -64.1294     164 -64.1483     165 -64.3039
     166 -64.1830     167 -64.1920     168 -64.2490     169 -64.1166     170 -64.1584
     171 -64.0742     172 -64.3179     173 -64.0886     174 -64.3364     175 -64.1353
     176 -63.0736     177 -63.0325     178 -63.2936     179 -63.0736     180 -63.1242
     181 -63.0274     182 -67.2161     183 -63.0607     184 -63.1216     185 -63.1334
     186 -63.0612     187 -63.0798     188 -63.3871     189 -63.1425     190 -63.1228
     191 -63.0372     192 -64.2216     193 -64.1927     194 -64.2887     195 -64.2212
     196 -64.2683     197 -64.1760     198 -64.4777     199 -64.2522     200 -64.1893
     201 -64.3439     202 -64.1887     203 -64.1857     204 -64.2139     205 -64.4686
     206 -64.2102     207 -64.2304     208 -41.9836



 E-fermi :  -1.4829     XC(G=0):  -6.3551     alpha+bet : -9.1563

 Fermi energy:        -1.4828700787

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1338      1.00000
      2     -23.7541      1.00000
      3     -23.7132      1.00000
      4     -23.6791      1.00000
      5     -23.6363      1.00000
      6     -23.6140      1.00000
      7     -23.5582      1.00000
      8     -23.5215      1.00000
      9     -23.4946      1.00000
     10     -23.3346      1.00000
     11     -23.3068      1.00000
     12     -23.2862      1.00000
     13     -23.2402      1.00000
     14     -23.2207      1.00000
     15     -23.2033      1.00000
     16     -23.1942      1.00000
     17     -23.1747      1.00000
     18     -23.0928      1.00000
     19     -23.0367      1.00000
     20     -22.9883      1.00000
     21     -22.9729      1.00000
     22     -22.9624      1.00000
     23     -22.9326      1.00000
     24     -22.9302      1.00000
     25     -22.9296      1.00000
     26     -22.9020      1.00000
     27     -22.8897      1.00000
     28     -22.8730      1.00000
     29     -22.7955      1.00000
     30     -22.6032      1.00000
     31     -22.5719      1.00000
     32     -22.5459      1.00000
     33     -22.4949      1.00000
     34     -22.4834      1.00000
     35     -22.3892      1.00000
     36     -22.3602      1.00000
     37     -22.3240      1.00000
     38     -22.3056      1.00000
     39     -22.2964      1.00000
     40     -22.2833      1.00000
     41     -22.2670      1.00000
     42     -22.2621      1.00000
     43     -22.2446      1.00000
     44     -22.2344      1.00000
     45     -22.2044      1.00000
     46     -22.1129      1.00000
     47     -21.9524      1.00000
     48     -21.9369      1.00000
     49     -21.9123      1.00000
     50     -21.8700      1.00000
     51     -21.8639      1.00000
     52     -21.8454      1.00000
     53     -21.8429      1.00000
     54     -21.7931      1.00000
     55     -21.7928      1.00000
     56     -21.7767      1.00000
     57     -21.7740      1.00000
     58     -21.7734      1.00000
     59     -21.7610      1.00000
     60     -21.7604      1.00000
     61     -21.7489      1.00000
     62     -21.7439      1.00000
     63     -21.7394      1.00000
     64     -21.7346      1.00000
     65     -21.7286      1.00000
     66     -21.7282      1.00000
     67     -21.7198      1.00000
     68     -21.6035      1.00000
     69     -21.5650      1.00000
     70     -21.5339      1.00000
     71     -21.4791      1.00000
     72     -21.4506      1.00000
     73     -21.4139      1.00000
     74     -21.4055      1.00000
     75     -21.3946      1.00000
     76     -21.3736      1.00000
     77     -21.3604      1.00000
     78     -21.3455      1.00000
     79     -21.3231      1.00000
     80     -21.3177      1.00000
     81     -21.3046      1.00000
     82     -21.2957      1.00000
     83     -21.2796      1.00000
     84     -21.2637      1.00000
     85     -21.2112      1.00000
     86     -21.1874      1.00000
     87     -21.1318      1.00000
     88     -21.1216      1.00000
     89     -21.0869      1.00000
     90     -21.0852      1.00000
     91     -21.0735      1.00000
     92     -21.0491      1.00000
     93     -21.0402      1.00000
     94     -21.0157      1.00000
     95     -21.0131      1.00000
     96     -20.9963      1.00000
     97     -20.9882      1.00000
     98     -20.9792      1.00000
     99     -20.9692      1.00000
    100     -20.9647      1.00000
    101     -20.9371      1.00000
    102     -20.9300      1.00000
    103     -20.9209      1.00000
    104     -20.9172      1.00000
    105     -20.9083      1.00000
    106     -20.8973      1.00000
    107     -20.8850      1.00000
    108     -20.8731      1.00000
    109     -20.8720      1.00000
    110     -20.8706      1.00000
    111     -20.8676      1.00000
    112     -20.8617      1.00000
    113     -20.8248      1.00000
    114     -20.8174      1.00000
    115     -20.7787      1.00000
    116     -20.7174      1.00000
    117     -20.7100      1.00000
    118     -20.6998      1.00000
    119     -20.6682      1.00000
    120     -20.6592      1.00000
    121     -20.6465      1.00000
    122     -20.6333      1.00000
    123     -20.5551      1.00000
    124     -20.5219      1.00000
    125     -20.5176      1.00000
    126     -20.4966      1.00000
    127     -20.4780      1.00000
    128     -20.4557      1.00000
    129     -13.6930      1.00000
    130     -13.6435      1.00000
    131     -13.6275      1.00000
    132     -13.6105      1.00000
    133     -13.5808      1.00000
    134     -13.5612      1.00000
    135     -13.5396      1.00000
    136     -13.5258      1.00000
    137     -13.5251      1.00000
    138     -13.4961      1.00000
    139     -13.4814      1.00000
    140     -13.4691      1.00000
    141     -13.4672      1.00000
    142     -13.4418      1.00000
    143     -13.4278      1.00000
    144     -13.4244      1.00000
    145     -13.4172      1.00000
    146     -13.4058      1.00000
    147     -13.4056      1.00000
    148     -13.4019      1.00000
    149     -13.3972      1.00000
    150     -13.3915      1.00000
    151     -13.3875      1.00000
    152     -13.3843      1.00000
    153     -13.3818      1.00000
    154     -13.3805      1.00000
    155     -13.3793      1.00000
    156     -13.3756      1.00000
    157     -13.3752      1.00000
    158     -13.3723      1.00000
    159     -13.3704      1.00000
    160     -13.3642      1.00000
    161     -13.3603      1.00000
    162     -13.3588      1.00000
    163     -13.3570      1.00000
    164     -13.3565      1.00000
    165     -13.3544      1.00000
    166     -13.3430      1.00000
    167     -13.3366      1.00000
    168     -13.3277      1.00000
    169     -13.3269      1.00000
    170     -13.3257      1.00000
    171     -13.3129      1.00000
    172     -13.3091      1.00000
    173     -13.3088      1.00000
    174     -13.3064      1.00000
    175     -13.3047      1.00000
    176     -13.2858      1.00000
    177     -11.7704      1.00000
    178     -11.4588      1.00000
    179     -11.3885      1.00000
    180     -11.2942      1.00000
    181     -11.0913      1.00000
    182     -11.0357      1.00000
    183     -10.8856      1.00000
    184     -10.8684      1.00000
    185     -10.7812      1.00000
    186     -10.7539      1.00000
    187     -10.6963      1.00000
    188     -10.6601      1.00000
    189     -10.6302      1.00000
    190     -10.5978      1.00000
    191     -10.5463      1.00000
    192     -10.4730      1.00000
    193     -10.2334      1.00000
    194     -10.1788      1.00000
    195     -10.1177      1.00000
    196     -10.0630      1.00000
    197     -10.0568      1.00000
    198     -10.0395      1.00000
    199      -9.9561      1.00000
    200      -9.8916      1.00000
    201      -9.8777      1.00000
    202      -9.8132      1.00000
    203      -9.7646      1.00000
    204      -9.7098      1.00000
    205      -9.4254      1.00000
    206      -9.2348      1.00000
    207      -9.1592      1.00000
    208      -9.0982      1.00000
    209      -9.0141      1.00000
    210      -8.9937      1.00000
    211      -8.9163      1.00000
    212      -8.8941      1.00000
    213      -8.8348      1.00000
    214      -8.8202      1.00000
    215      -8.7934      1.00000
    216      -8.7763      1.00000
    217      -8.7018      1.00000
    218      -8.6553      1.00000
    219      -8.6177      1.00000
    220      -8.5655      1.00000
    221      -8.5395      1.00000
    222      -8.4254      1.00000
    223      -8.3953      1.00000
    224      -8.3818      1.00000
    225      -8.3631      1.00000
    226      -8.2892      1.00000
    227      -8.2225      1.00000
    228      -8.1551      1.00000
    229      -8.0652      1.00000
    230      -8.0344      1.00000
    231      -8.0035      1.00000
    232      -7.9817      1.00000
    233      -7.9377      1.00000
    234      -7.9192      1.00000
    235      -7.8973      1.00000
    236      -7.8926      1.00000
    237      -7.8884      1.00000
    238      -7.8567      1.00000
    239      -7.8425      1.00000
    240      -7.8193      1.00000
    241      -7.8140      1.00000
    242      -7.7770      1.00000
    243      -7.7667      1.00000
    244      -7.7407      1.00000
    245      -7.7043      1.00000
    246      -7.6957      1.00000
    247      -7.6760      1.00000
    248      -7.6632      1.00000
    249      -7.6307      1.00000
    250      -7.5818      1.00000
    251      -7.5561      1.00000
    252      -7.5162      1.00000
    253      -7.5033      1.00000
    254      -7.4709      1.00000
    255      -7.4501      1.00000
    256      -7.4217      1.00000
    257      -7.4111      1.00000
    258      -7.3598      1.00000
    259      -7.3397      1.00000
    260      -7.2976      1.00000
    261      -7.2628      1.00000
    262      -7.1531      1.00000
    263      -7.0536      1.00000
    264      -6.9421      1.00000
    265      -6.9072      1.00000
    266      -6.8500      1.00000
    267      -6.8140      1.00000
    268      -6.7738      1.00000
    269      -6.7522      1.00000
    270      -6.7359      1.00000
    271      -6.7117      1.00000
    272      -6.7012      1.00000
    273      -6.6899      1.00000
    274      -6.6708      1.00000
    275      -6.6477      1.00000
    276      -6.6193      1.00000
    277      -6.6094      1.00000
    278      -6.5727      1.00000
    279      -6.5426      1.00000
    280      -6.5264      1.00000
    281      -6.5024      1.00000
    282      -6.4695      1.00000
    283      -6.4660      1.00000
    284      -6.4231      1.00000
    285      -6.4072      1.00000
    286      -6.3796      1.00000
    287      -6.3685      1.00000
    288      -6.3569      1.00000
    289      -6.3268      1.00000
    290      -6.3140      1.00000
    291      -6.2880      1.00000
    292      -6.2712      1.00000
    293      -6.2483      1.00000
    294      -6.2405      1.00000
    295      -6.2245      1.00000
    296      -6.1967      1.00000
    297      -6.1893      1.00000
    298      -6.1683      1.00000
    299      -6.1617      1.00000
    300      -6.1201      1.00000
    301      -6.0928      1.00000
    302      -6.0699      1.00000
    303      -6.0449      1.00000
    304      -6.0342      1.00000
    305      -6.0279      1.00000
    306      -6.0161      1.00000
    307      -5.9958      1.00000
    308      -5.9161      1.00000
    309      -5.8945      1.00000
    310      -5.8635      1.00000
    311      -5.8237      1.00000
    312      -5.8111      1.00000
    313      -5.7709      1.00000
    314      -5.7325      1.00000
    315      -5.7101      1.00000
    316      -5.6738      1.00000
    317      -5.6505      1.00000
    318      -5.5195      1.00000
    319      -5.5120      1.00000
    320      -5.4755      1.00000
    321      -5.4644      1.00000
    322      -5.4324      1.00000
    323      -5.4238      1.00000
    324      -5.3612      1.00000
    325      -5.3588      1.00000
    326      -5.3179      1.00000
    327      -5.3080      1.00000
    328      -5.2991      1.00000
    329      -5.2889      1.00000
    330      -5.2758      1.00000
    331      -5.2581      1.00000
    332      -5.2262      1.00000
    333      -5.1789      1.00000
    334      -5.1648      1.00000
    335      -5.1471      1.00000
    336      -5.1210      1.00000
    337      -5.1114      1.00000
    338      -5.0929      1.00000
    339      -5.0629      1.00000
    340      -5.0469      1.00000
    341      -5.0035      1.00000
    342      -4.9846      1.00000
    343      -4.9733      1.00000
    344      -4.9646      1.00000
    345      -4.9346      1.00000
    346      -4.9191      1.00000
    347      -4.9098      1.00000
    348      -4.9039      1.00000
    349      -4.8810      1.00000
    350      -4.8700      1.00000
    351      -4.8568      1.00000
    352      -4.8227      1.00000
    353      -4.8185      1.00000
    354      -4.8044      1.00000
    355      -4.7806      1.00000
    356      -4.7739      1.00000
    357      -4.7439      1.00000
    358      -4.7359      1.00000
    359      -4.7099      1.00000
    360      -4.7009      1.00000
    361      -4.6984      1.00000
    362      -4.6948      1.00000
    363      -4.6744      1.00000
    364      -4.6652      1.00000
    365      -4.6542      1.00000
    366      -4.6236      1.00000
    367      -4.6042      1.00000
    368      -4.6003      1.00000
    369      -4.5867      1.00000
    370      -4.5752      1.00000
    371      -4.5663      1.00000
    372      -4.5502      1.00000
    373      -4.5200      1.00000
    374      -4.5069      1.00000
    375      -4.4940      1.00000
    376      -4.4858      1.00000
    377      -4.4728      1.00000
    378      -4.4590      1.00000
    379      -4.4430      1.00000
    380      -4.4298      1.00000
    381      -4.4170      1.00000
    382      -4.4108      1.00000
    383      -4.4061      1.00000
    384      -4.3978      1.00000
    385      -4.3919      1.00000
    386      -4.3876      1.00000
    387      -4.3496      1.00000
    388      -4.3433      1.00000
    389      -4.3335      1.00000
    390      -4.3193      1.00000
    391      -4.3119      1.00000
    392      -4.2918      1.00000
    393      -4.2681      1.00000
    394      -4.2487      1.00000
    395      -4.2419      1.00000
    396      -4.2258      1.00000
    397      -4.2107      1.00000
    398      -4.1870      1.00000
    399      -4.1626      1.00000
    400      -4.1596      1.00000
    401      -4.1358      1.00000
    402      -4.1139      1.00000
    403      -4.1013      1.00000
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    768      12.3509      0.00000
 Fermi energy:        -1.4828700787

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9534      1.00000
      2     -23.8803      1.00000
      3     -23.7524      1.00000
      4     -23.7067      1.00000
      5     -23.6785      1.00000
      6     -23.6340      1.00000
      7     -23.5551      1.00000
      8     -23.5242      1.00000
      9     -23.5169      1.00000
     10     -23.4940      1.00000
     11     -23.3351      1.00000
     12     -23.3067      1.00000
     13     -23.2794      1.00000
     14     -23.2331      1.00000
     15     -23.2155      1.00000
     16     -23.2020      1.00000
     17     -23.1977      1.00000
     18     -23.1711      1.00000
     19     -23.0691      1.00000
     20     -23.0340      1.00000
     21     -22.9849      1.00000
     22     -22.9722      1.00000
     23     -22.9580      1.00000
     24     -22.9302      1.00000
     25     -22.9252      1.00000
     26     -22.9239      1.00000
     27     -22.9015      1.00000
     28     -22.8894      1.00000
     29     -22.8726      1.00000
     30     -22.7115      1.00000
     31     -22.6111      1.00000
     32     -22.5659      1.00000
     33     -22.5388      1.00000
     34     -22.4749      1.00000
     35     -22.4522      1.00000
     36     -22.3787      1.00000
     37     -22.3543      1.00000
     38     -22.3182      1.00000
     39     -22.2946      1.00000
     40     -22.2795      1.00000
     41     -22.2764      1.00000
     42     -22.2642      1.00000
     43     -22.2497      1.00000
     44     -22.2285      1.00000
     45     -22.2071      1.00000
     46     -22.1579      1.00000
     47     -22.1140      1.00000
     48     -21.9506      1.00000
     49     -21.9138      1.00000
     50     -21.8680      1.00000
     51     -21.8648      1.00000
     52     -21.8486      1.00000
     53     -21.8429      1.00000
     54     -21.8367      1.00000
     55     -21.7929      1.00000
     56     -21.7913      1.00000
     57     -21.7766      1.00000
     58     -21.7722      1.00000
     59     -21.7710      1.00000
     60     -21.7609      1.00000
     61     -21.7600      1.00000
     62     -21.7485      1.00000
     63     -21.7431      1.00000
     64     -21.7384      1.00000
     65     -21.7286      1.00000
     66     -21.7282      1.00000
     67     -21.7196      1.00000
     68     -21.6303      1.00000
     69     -21.5852      1.00000
     70     -21.5404      1.00000
     71     -21.4823      1.00000
     72     -21.4536      1.00000
     73     -21.4136      1.00000
     74     -21.4054      1.00000
     75     -21.3853      1.00000
     76     -21.3654      1.00000
     77     -21.3490      1.00000
     78     -21.3388      1.00000
     79     -21.3212      1.00000
     80     -21.3039      1.00000
     81     -21.2959      1.00000
     82     -21.2795      1.00000
     83     -21.2636      1.00000
     84     -21.1987      1.00000
     85     -21.1593      1.00000
     86     -21.0949      1.00000
     87     -21.0862      1.00000
     88     -21.0812      1.00000
     89     -21.0689      1.00000
     90     -21.0515      1.00000
     91     -21.0334      1.00000
     92     -21.0233      1.00000
     93     -21.0033      1.00000
     94     -20.9925      1.00000
     95     -20.9851      1.00000
     96     -20.9815      1.00000
     97     -20.9706      1.00000
     98     -20.9636      1.00000
     99     -20.9468      1.00000
    100     -20.9370      1.00000
    101     -20.9243      1.00000
    102     -20.9183      1.00000
    103     -20.9088      1.00000
    104     -20.9022      1.00000
    105     -20.8902      1.00000
    106     -20.8852      1.00000
    107     -20.8735      1.00000
    108     -20.8705      1.00000
    109     -20.8679      1.00000
    110     -20.8615      1.00000
    111     -20.8353      1.00000
    112     -20.8247      1.00000
    113     -20.8173      1.00000
    114     -20.7431      1.00000
    115     -20.7166      1.00000
    116     -20.7100      1.00000
    117     -20.6980      1.00000
    118     -20.6682      1.00000
    119     -20.6593      1.00000
    120     -20.6338      1.00000
    121     -20.5552      1.00000
    122     -20.5426      1.00000
    123     -20.5217      1.00000
    124     -20.5177      1.00000
    125     -20.4967      1.00000
    126     -20.4781      1.00000
    127     -20.4556      1.00000
    128     -20.4141      1.00000
    129     -13.6928      1.00000
    130     -13.6435      1.00000
    131     -13.6273      1.00000
    132     -13.6105      1.00000
    133     -13.5807      1.00000
    134     -13.5611      1.00000
    135     -13.5396      1.00000
    136     -13.5259      1.00000
    137     -13.5251      1.00000
    138     -13.4961      1.00000
    139     -13.4814      1.00000
    140     -13.4694      1.00000
    141     -13.4671      1.00000
    142     -13.4418      1.00000
    143     -13.4278      1.00000
    144     -13.4244      1.00000
    145     -13.4171      1.00000
    146     -13.4058      1.00000
    147     -13.4056      1.00000
    148     -13.4012      1.00000
    149     -13.3971      1.00000
    150     -13.3914      1.00000
    151     -13.3874      1.00000
    152     -13.3842      1.00000
    153     -13.3816      1.00000
    154     -13.3804      1.00000
    155     -13.3793      1.00000
    156     -13.3755      1.00000
    157     -13.3751      1.00000
    158     -13.3722      1.00000
    159     -13.3693      1.00000
    160     -13.3642      1.00000
    161     -13.3603      1.00000
    162     -13.3584      1.00000
    163     -13.3568      1.00000
    164     -13.3564      1.00000
    165     -13.3544      1.00000
    166     -13.3430      1.00000
    167     -13.3365      1.00000
    168     -13.3277      1.00000
    169     -13.3269      1.00000
    170     -13.3241      1.00000
    171     -13.3129      1.00000
    172     -13.3089      1.00000
    173     -13.3085      1.00000
    174     -13.3064      1.00000
    175     -13.3046      1.00000
    176     -13.2858      1.00000
    177     -11.7886      1.00000
    178     -11.4539      1.00000
    179     -11.3767      1.00000
    180     -11.2878      1.00000
    181     -11.0781      1.00000
    182     -11.0629      1.00000
    183     -10.8852      1.00000
    184     -10.8523      1.00000
    185     -10.7799      1.00000
    186     -10.7532      1.00000
    187     -10.6846      1.00000
    188     -10.6419      1.00000
    189     -10.6086      1.00000
    190     -10.5976      1.00000
    191     -10.5336      1.00000
    192     -10.4578      1.00000
    193     -10.2479      1.00000
    194     -10.1496      1.00000
    195     -10.1126      1.00000
    196     -10.0708      1.00000
    197     -10.0366      1.00000
    198     -10.0097      1.00000
    199      -9.9564      1.00000
    200      -9.8771      1.00000
    201      -9.8506      1.00000
    202      -9.7908      1.00000
    203      -9.7633      1.00000
    204      -9.7082      1.00000
    205      -9.5489      1.00000
    206      -9.1786      1.00000
    207      -9.0549      1.00000
    208      -9.0020      1.00000
    209      -8.9335      1.00000
    210      -8.8996      1.00000
    211      -8.8440      1.00000
    212      -8.8312      1.00000
    213      -8.8068      1.00000
    214      -8.7817      1.00000
    215      -8.7603      1.00000
    216      -8.6883      1.00000
    217      -8.6270      1.00000
    218      -8.5831      1.00000
    219      -8.4927      1.00000
    220      -8.4131      1.00000
    221      -8.3882      1.00000
    222      -8.3060      1.00000
    223      -8.2593      1.00000
    224      -8.1916      1.00000
    225      -8.0859      1.00000
    226      -8.0319      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
-14.193  -0.001  -0.015 -13.233  -0.001  -0.014   0.001  -0.002
 -0.001 -14.216  -0.004  -0.001 -13.254  -0.003  -0.001   0.002
 -0.015  -0.004 -14.225  -0.014  -0.003 -13.262   0.001  -0.002
-13.233  -0.001  -0.014 -12.337  -0.001  -0.012   0.001  -0.002
 -0.001 -13.254  -0.003  -0.001 -12.355  -0.003  -0.001   0.002
 -0.014  -0.003 -13.262  -0.012  -0.003 -12.363   0.001  -0.002
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.603
 -0.002   0.002  -0.002  -0.002   0.002  -0.002  -3.603  13.683
 -0.003   0.000  -0.001  -0.003   0.000  -0.001   0.003  -0.008
  0.003  -0.003   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.193  -0.001  -0.015 -13.233  -0.001  -0.014   0.001  -0.002
 -0.001 -14.216  -0.004  -0.001 -13.254  -0.003  -0.001   0.002
 -0.015  -0.004 -14.225  -0.014  -0.003 -13.262   0.001  -0.002
-13.233  -0.001  -0.014 -12.337  -0.001  -0.012   0.001  -0.002
 -0.001 -13.254  -0.003  -0.001 -12.355  -0.003  -0.001   0.002
 -0.014  -0.003 -13.262  -0.012  -0.003 -12.363   0.001  -0.002
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.603
 -0.002   0.002  -0.002  -0.002   0.002  -0.002  -3.603  13.683
 -0.003   0.000  -0.001  -0.003   0.000  -0.001   0.003  -0.008
  0.003  -0.003   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.818   0.077  -0.151  -0.825  -0.080   0.139   0.040  -0.001   0.012   0.005   0.012  -0.005  -0.020
  0.077   2.589  -0.018  -0.080  -0.614   0.014  -0.054   0.001  -0.005   0.030  -0.016  -0.000  -0.012
 -0.151  -0.018   2.470   0.139   0.014  -0.503   0.038  -0.001  -0.012  -0.005  -0.012  -0.024   0.009
 -0.825  -0.080   0.139   0.840   0.084  -0.124  -0.044  -0.002  -0.009  -0.006  -0.012   0.004   0.016
 -0.080  -0.614   0.014   0.084   0.651  -0.009   0.060   0.003   0.004  -0.026   0.014   0.001   0.010
  0.139   0.014  -0.503  -0.124  -0.009   0.548  -0.042  -0.002   0.012   0.004   0.010   0.019  -0.006
  0.040  -0.054   0.038  -0.044   0.060  -0.042   0.234   0.012  -0.010   0.007  -0.002  -0.001  -0.012
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.012  -0.005  -0.012  -0.009   0.004   0.012  -0.010  -0.001   0.007   0.000   0.002  -0.002  -0.001
  0.005   0.030  -0.005  -0.006  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.012  -0.016  -0.012  -0.012   0.014   0.010  -0.002  -0.000   0.002  -0.001   0.011  -0.001   0.002
 -0.005  -0.000  -0.024   0.004   0.001   0.019  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.020  -0.012   0.009   0.016   0.010  -0.006  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003   0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.003  -0.000   0.006   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.096
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.035   6.115
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.034   0.032   6.099
    7        0.037   6.043   0.036   6.115
    8        0.033   6.033   0.031   6.096
    9        0.033   6.034   0.032   6.099
   10        0.032   6.032   0.031   6.095
   11        0.034   6.035   0.032   6.100
   12        0.033   6.034   0.031   6.098
   13        0.034   6.035   0.032   6.102
   14        0.034   6.035   0.032   6.100
   15        0.034   6.035   0.033   6.102
   16        0.033   6.033   0.031   6.096
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.889
   19        0.423   0.467   0.000   0.889
   20        0.428   0.471   0.000   0.898
   21        0.424   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.892
   23        0.423   0.467   0.000   0.890
   24        0.422   0.467   0.000   0.889
   25        0.424   0.467   0.000   0.891
   26        0.423   0.468   0.000   0.891
   27        0.424   0.469   0.000   0.893
   28        0.423   0.468   0.000   0.891
   29        0.423   0.468   0.000   0.891
   30        0.422   0.468   0.000   0.890
   31        0.422   0.466   0.000   0.888
   32        0.664   1.026   0.000   1.690
   33        0.663   1.025   0.000   1.688
   34        0.663   1.025   0.000   1.688
   35        0.663   1.022   0.000   1.684
   36        0.664   1.025   0.000   1.689
   37        0.663   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.663   1.024   0.000   1.687
   40        0.664   1.028   0.000   1.693
   41        0.664   1.026   0.000   1.690
   42        0.664   1.026   0.000   1.690
   43        0.664   1.025   0.000   1.689
   44        0.668   1.035   0.000   1.703
   45        0.663   1.024   0.000   1.687
   46        0.663   1.024   0.000   1.687
   47        0.663   1.025   0.000   1.688
   48        0.668   1.033   0.000   1.701
   49        0.669   1.033   0.000   1.702
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.666   1.027   0.000   1.693
   53        0.666   1.031   0.000   1.697
   54        0.665   1.025   0.000   1.691
   55        0.665   1.026   0.000   1.692
   56        0.665   1.026   0.000   1.691
   57        0.665   1.025   0.000   1.690
   58        0.666   1.028   0.000   1.694
   59        0.666   1.027   0.000   1.693
   60        0.665   1.026   0.000   1.692
   61        0.665   1.026   0.000   1.691
   62        0.665   1.024   0.000   1.689
   63        0.665   1.027   0.000   1.692
   64        0.669   1.029   0.000   1.698
   65        0.668   1.028   0.000   1.696
   66        0.667   1.025   0.000   1.692
   67        0.667   1.025   0.000   1.692
   68        0.667   1.031   0.000   1.698
   69        0.667   1.025   0.000   1.692
   70        0.666   1.025   0.000   1.691
   71        0.666   1.023   0.000   1.689
   72        0.667   1.025   0.000   1.691
   73        0.667   1.025   0.000   1.692
   74        0.670   1.030   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.690
   77        0.667   1.025   0.000   1.692
   78        0.671   1.040   0.000   1.711
   79        0.666   1.025   0.000   1.691
   80        1.558   3.705   0.000   5.262
   81        1.557   3.698   0.000   5.255
   82        1.556   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.562   3.654   0.000   5.216
   85        1.556   3.697   0.000   5.253
   86        1.557   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.556   3.698   0.000   5.254
   89        1.556   3.698   0.000   5.255
   90        1.556   3.701   0.000   5.257
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.698   0.000   5.255
   95        1.557   3.697   0.000   5.253
   96        1.558   3.736   0.000   5.294
   97        1.558   3.732   0.000   5.291
   98        1.557   3.729   0.000   5.286
   99        1.557   3.729   0.000   5.286
  100        1.558   3.731   0.000   5.289
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.729   0.000   5.286
  104        1.557   3.729   0.000   5.286
  105        1.557   3.730   0.000   5.287
  106        1.558   3.727   0.000   5.285
  107        1.557   3.731   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.558   3.732   0.000   5.290
  111        1.557   3.730   0.000   5.287
  112        1.558   3.706   0.000   5.264
  113        1.562   3.654   0.000   5.216
  114        1.557   3.699   0.000   5.257
  115        1.557   3.701   0.000   5.258
  116        1.558   3.703   0.000   5.260
  117        1.557   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.703   0.000   5.260
  120        1.558   3.697   0.000   5.255
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.262
  123        1.558   3.704   0.000   5.262
  124        1.558   3.702   0.000   5.260
  125        1.557   3.704   0.000   5.261
  126        1.558   3.701   0.000   5.259
  127        1.557   3.706   0.000   5.263
  128        1.556   3.745   0.000   5.300
  129        1.555   3.744   0.000   5.299
  130        1.556   3.746   0.000   5.302
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.746   0.000   5.302
  134        1.556   3.747   0.000   5.303
  135        1.555   3.746   0.000   5.301
  136        1.556   3.746   0.000   5.302
  137        1.556   3.747   0.000   5.303
  138        1.556   3.750   0.000   5.306
  139        1.556   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.557   3.763   0.000   5.320
  143        1.556   3.747   0.000   5.303
  144        1.564   3.636   0.000   5.200
  145        1.560   3.692   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.693   0.000   5.252
  149        1.560   3.688   0.000   5.248
  150        1.559   3.688   0.000   5.247
  151        1.559   3.687   0.000   5.246
  152        1.559   3.686   0.000   5.245
  153        1.559   3.684   0.000   5.243
  154        1.560   3.687   0.000   5.246
  155        1.560   3.688   0.000   5.248
  156        1.559   3.688   0.000   5.247
  157        1.559   3.687   0.000   5.246
  158        1.564   3.665   0.000   5.229
  159        1.559   3.687   0.000   5.246
  160        1.562   3.725   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.722   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.728   0.000   5.289
  166        1.561   3.722   0.000   5.283
  167        1.561   3.725   0.000   5.286
  168        1.562   3.724   0.000   5.285
  169        1.561   3.722   0.000   5.283
  170        1.562   3.725   0.000   5.286
  171        1.561   3.724   0.000   5.286
  172        1.562   3.725   0.000   5.286
  173        1.561   3.723   0.000   5.284
  174        1.561   3.723   0.000   5.284
  175        1.561   3.725   0.000   5.286
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.564   3.642   0.000   5.206
  179        1.559   3.693   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.252
  182        1.594   3.377   0.000   4.971
  183        1.559   3.693   0.000   5.253
  184        1.559   3.694   0.000   5.253
  185        1.559   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.695   0.000   5.254
  188        1.560   3.698   0.000   5.258
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.693   0.000   5.253
  192        1.559   3.734   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.732   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.560   3.727   0.000   5.287
  199        1.560   3.735   0.000   5.294
  200        1.560   3.736   0.000   5.295
  201        1.560   3.735   0.000   5.294
  202        1.559   3.733   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.559   3.733   0.000   5.292
  205        1.561   3.741   0.000   5.302
  206        1.559   3.732   0.000   5.291
  207        1.560   3.734   0.000   5.293
  208        0.443   0.678   5.760   6.881
--------------------------------------------------
tot        238.805 628.483   6.272 873.561



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.001
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.002   0.004   0.000   0.007
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.001
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.008
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.001
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.002   0.005   0.000   0.007
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.004   0.012   0.000   0.016
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.001   0.000  -0.001
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.009   0.096   0.000   0.104
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.001   0.000  -0.001
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.003   0.000   0.003
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.014   0.000  -0.014
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.009   0.106   0.000   0.116
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.001  -0.024   0.000  -0.025
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.005   0.000  -0.005
  143        0.000   0.000   0.000   0.000
  144        0.008   0.121   0.000   0.130
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.021   0.000  -0.022
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   0.000   0.003
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.002  -0.074   0.000  -0.076
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.002   0.000   0.003
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.002   0.000  -0.002
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.009   0.121   0.000   0.130
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.014  -0.695   0.000  -0.709
  183       -0.000   0.000   0.000  -0.000
  184        0.000   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.001   0.000   0.001
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.001   0.000  -0.001
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.001   0.000   0.001
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.001   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.008   0.068   4.207   4.283
--------------------------------------------------
tot          0.047  -0.273   4.207   3.981

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    175.4409: real time    176.8324
    FORNL :  cpu time      8.6285: real time      8.7121
    STRESS:  cpu time     27.1285: real time     27.4901
    FORCOR:  cpu time      0.2062: real time      0.2073
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14561.53832-13302.98260-14525.96768   316.30642  -232.89319   864.95058
  Hartree  8670.22947  9783.63687  8663.50091   203.10191  -170.46464   702.18945
  E(xc)   -3261.19768 -3257.17540 -3260.37204    -0.92136     0.10474     0.39101
  Local   -9954.06072-12307.49575 -9946.75748  -513.83772   403.81651 -1567.18938
  n-local  -530.07097  -580.97133  -543.36081    12.56852    -2.51297    -4.84332
  augment   651.75615   658.93150   652.00849    -3.57173     0.79424    -0.07632
  Kinetic 19624.70423 19639.32190 19609.78969   -10.85234    12.18154     3.32601
  Fock    -3085.19622 -3082.41932 -3084.99883    -0.23984    -1.11971     0.40482
  -------------------------------------------------------------------------------------
  Total     -48.15368   -51.93375   -38.93738     2.55387     9.90651    -0.84714
  in kB     -25.45599   -27.45430   -20.58388     1.35008     5.23699    -0.44783
  external pressure =      -24.50 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
 -----------------------------------------------------------------------------------------------
   0.187E+01 -.235E+02 0.269E+02   -.223E+01 0.231E+02 -.265E+02   0.262E+00 0.273E+00 -.342E+00
   0.261E+01 -.939E+01 0.178E+02   -.291E+01 0.907E+01 -.175E+02   0.226E+00 0.237E+00 -.274E+00
   -.309E+02 0.969E+01 0.411E+02   0.300E+02 -.101E+02 -.404E+02   0.612E+00 0.305E+00 -.528E+00
   0.543E+00 -.292E+01 0.192E+02   -.908E+00 0.267E+01 -.189E+02   0.271E+00 0.179E+00 -.186E+00
   0.721E+01 0.157E+02 0.241E+02   -.755E+01 -.153E+02 -.236E+02   0.251E+00 -.334E+00 -.367E+00
   0.544E+01 -.715E+01 0.304E+02   -.574E+01 0.688E+01 -.298E+02   0.218E+00 0.202E+00 -.478E+00
   0.445E+02 -.315E+02 0.282E+02   -.438E+02 0.300E+02 -.276E+02   -.548E+00 0.111E+01 -.398E+00
   0.666E+01 -.605E+01 0.269E+02   -.694E+01 0.573E+01 -.265E+02   0.208E+00 0.235E+00 -.361E+00
   0.614E+01 0.104E+02 -.289E+02   -.577E+01 -.994E+01 0.283E+02   -.274E+00 -.318E+00 0.469E+00
   0.904E+01 -.546E+01 -.526E+01   -.849E+01 0.537E+01 0.539E+01   -.407E+00 0.665E-01 -.917E-01
   -.392E+01 0.781E+01 -.244E+02   0.422E+01 -.764E+01 0.237E+02   -.218E+00 -.134E+00 0.516E+00
   -.186E+00 0.977E+01 -.271E+02   0.523E+00 -.944E+01 0.267E+02   -.249E+00 -.240E+00 0.350E+00
   -.137E+02 0.135E+02 -.292E+02   0.139E+02 -.129E+02 0.286E+02   -.115E+00 -.481E+00 0.451E+00
   -.217E+02 0.919E+01 -.461E+02   0.219E+02 -.887E+01 0.456E+02   -.803E-01 -.239E+00 0.338E+00
   0.583E+00 -.188E+02 -.431E+02   -.783E-01 0.181E+02 0.420E+02   -.374E+00 0.487E+00 0.800E+00
   -.808E+01 0.798E+00 -.243E+02   0.835E+01 -.577E+00 0.239E+02   -.198E+00 -.164E+00 0.307E+00
   -.144E+02 -.278E+01 -.619E+01   0.135E+02 0.257E+01 0.541E+01   0.985E+00 0.236E+00 0.810E+00
   -.137E+02 -.618E+01 -.627E+01   0.129E+02 0.554E+01 0.542E+01   0.822E+00 0.689E+00 0.881E+00
   -.115E+02 -.900E+01 -.710E+01   0.107E+02 0.827E+01 0.627E+01   0.808E+00 0.792E+00 0.867E+00
   -.895E+01 -.653E+01 -.338E+01   0.101E+02 0.841E+01 0.414E+01   -.124E+01 -.198E+01 -.824E+00
   -.110E+02 -.462E+01 -.671E+01   0.104E+02 0.407E+01 0.588E+01   0.718E+00 0.596E+00 0.866E+00
   -.101E+02 -.564E+01 -.591E+01   0.934E+01 0.496E+01 0.524E+01   0.816E+00 0.731E+00 0.687E+00
   -.119E+02 -.728E+01 -.486E+01   0.112E+02 0.661E+01 0.404E+01   0.787E+00 0.735E+00 0.852E+00
   0.120E+02 0.764E+01 0.545E+01   -.113E+02 -.693E+01 -.468E+01   -.830E+00 -.778E+00 -.802E+00
   0.131E+02 0.642E+01 0.614E+01   -.124E+02 -.580E+01 -.530E+01   -.721E+00 -.666E+00 -.872E+00
   0.147E+02 0.621E+01 0.888E+01   -.140E+02 -.554E+01 -.839E+01   -.761E+00 -.729E+00 -.497E+00
   0.146E+02 0.911E+01 0.493E+01   -.137E+02 -.854E+01 -.395E+01   -.898E+00 -.625E+00 -.102E+01
   0.114E+02 0.755E+01 0.447E+01   -.105E+02 -.690E+01 -.380E+01   -.890E+00 -.706E+00 -.685E+00
   0.988E+01 0.132E+01 0.280E+01   -.911E+01 -.741E+00 -.198E+01   -.820E+00 -.637E+00 -.861E+00
   0.143E+02 0.107E+02 0.401E+01   -.136E+02 -.869E+01 -.451E+01   -.690E+00 -.212E+01 0.544E+00
   0.996E+01 0.886E+01 0.484E+01   -.924E+01 -.835E+01 -.378E+01   -.755E+00 -.557E+00 -.110E+01
   -.178E+02 -.132E+02 -.192E+02   0.198E+02 0.132E+02 0.188E+02   -.199E+01 -.652E-01 0.447E+00
   -.169E+02 -.173E+02 -.197E+02   0.191E+02 0.178E+02 0.193E+02   -.214E+01 -.492E+00 0.413E+00
   -.245E+02 -.111E+02 -.131E+02   0.262E+02 0.111E+02 0.125E+02   -.164E+01 -.239E-01 0.565E+00
   -.199E+02 -.543E+01 -.242E+02   0.222E+02 0.551E+01 0.239E+02   -.223E+01 -.854E-01 0.398E+00
   -.185E+02 -.119E+02 -.177E+02   0.207E+02 0.121E+02 0.171E+02   -.211E+01 -.263E+00 0.633E+00
   -.190E+02 -.124E+02 -.166E+02   0.213E+02 0.132E+02 0.159E+02   -.228E+01 -.754E+00 0.675E+00
   -.178E+02 -.132E+02 -.179E+02   0.203E+02 0.133E+02 0.171E+02   -.238E+01 -.887E-01 0.810E+00
   -.165E+02 -.104E+02 -.143E+02   0.189E+02 0.106E+02 0.143E+02   -.230E+01 -.208E+00 0.415E-01
   0.314E+02 0.113E+02 0.191E+02   -.327E+02 -.111E+02 -.186E+02   0.128E+01 -.173E+00 -.478E+00
   0.208E+02 0.131E+02 0.185E+02   -.229E+02 -.135E+02 -.178E+02   0.205E+01 0.407E+00 -.722E+00
   0.185E+02 0.148E+02 0.178E+02   -.205E+02 -.150E+02 -.172E+02   0.199E+01 0.231E+00 -.560E+00
   0.185E+02 0.120E+02 0.184E+02   -.206E+02 -.123E+02 -.181E+02   0.208E+01 0.266E+00 -.359E+00
   -.967E+00 0.955E+01 0.208E+02   -.287E+01 -.933E+01 -.191E+02   0.377E+01 -.208E+00 -.170E+01
   0.177E+02 0.132E+02 0.165E+02   -.198E+02 -.134E+02 -.161E+02   0.206E+01 0.287E+00 -.402E+00
   0.192E+02 0.941E+01 0.186E+02   -.214E+02 -.102E+02 -.177E+02   0.217E+01 0.828E+00 -.856E+00
   0.185E+02 0.952E+01 0.162E+02   -.206E+02 -.992E+01 -.157E+02   0.211E+01 0.395E+00 -.499E+00
   -.675E+01 0.613E+01 -.228E+02   0.920E+01 -.625E+01 0.205E+02   -.242E+01 0.128E+00 0.230E+01
   0.687E+01 0.286E+01 -.377E+02   -.371E+01 -.299E+01 0.352E+02   -.313E+01 0.135E+00 0.242E+01
   -.118E+02 0.963E+01 -.234E+02   0.141E+02 -.957E+01 0.209E+02   -.229E+01 -.641E-01 0.251E+01
   -.105E+02 0.103E+02 -.266E+02   0.127E+02 -.103E+02 0.239E+02   -.223E+01 0.296E-01 0.261E+01
   -.818E+01 0.102E+02 -.255E+02   0.105E+02 -.979E+01 0.227E+02   -.232E+01 -.387E+00 0.284E+01
   -.169E+02 0.409E+01 -.269E+02   0.175E+02 -.409E+01 0.253E+02   -.591E+00 0.374E-03 0.153E+01
   -.516E+01 0.857E+01 -.260E+02   0.757E+01 -.848E+01 0.232E+02   -.237E+01 -.955E-01 0.278E+01
   -.689E+01 0.100E+02 -.265E+02   0.922E+01 -.996E+01 0.238E+02   -.229E+01 -.631E-01 0.270E+01
   0.144E+02 -.128E+02 0.266E+02   -.166E+02 0.128E+02 -.240E+02   0.220E+01 0.425E-02 -.253E+01
   0.935E+01 -.107E+02 0.218E+02   -.117E+02 0.106E+02 -.193E+02   0.235E+01 0.109E+00 -.251E+01
   0.650E+01 -.291E+01 0.242E+02   -.888E+01 0.244E+01 -.217E+02   0.236E+01 0.468E+00 -.249E+01
   0.715E+01 -.890E+01 0.264E+02   -.967E+01 0.863E+01 -.240E+02   0.248E+01 0.276E+00 -.238E+01
   0.623E+00 -.153E+02 0.263E+02   -.313E+01 0.155E+02 -.234E+02   0.248E+01 -.949E-01 -.284E+01
   0.656E+01 -.935E+01 0.236E+02   -.891E+01 0.921E+01 -.210E+02   0.232E+01 0.133E+00 -.253E+01
   0.622E+01 -.920E+01 0.303E+02   -.874E+01 0.767E+01 -.261E+02   0.248E+01 0.150E+01 -.411E+01
   0.833E+01 -.877E+01 0.249E+02   -.103E+02 0.863E+01 -.226E+02   0.195E+01 0.138E+00 -.222E+01
   0.150E+01 -.216E+02 0.796E+01   -.482E+01 0.203E+02 -.578E+01   0.326E+01 0.126E+01 -.216E+01
   0.996E-01 -.102E+02 -.147E+02   -.330E+01 0.842E+01 0.171E+02   0.316E+01 0.178E+01 -.242E+01
   -.162E+01 -.148E+02 -.117E+02   -.171E+01 0.129E+02 0.136E+02   0.327E+01 0.185E+01 -.185E+01
   0.273E+01 -.170E+02 -.139E+02   -.582E+01 0.149E+02 0.158E+02   0.305E+01 0.205E+01 -.183E+01
   -.119E+01 -.185E+02 -.151E+02   -.198E+01 0.168E+02 0.155E+02   0.313E+01 0.167E+01 -.346E+00
   0.158E+01 -.147E+02 -.117E+02   -.489E+01 0.127E+02 0.140E+02   0.326E+01 0.198E+01 -.227E+01
   0.368E+01 -.158E+02 -.106E+02   -.685E+01 0.139E+02 0.124E+02   0.311E+01 0.194E+01 -.180E+01
   -.391E+00 -.175E+02 -.117E+02   -.308E+01 0.156E+02 0.139E+02   0.342E+01 0.191E+01 -.211E+01
   -.108E+01 0.160E+02 0.134E+02   0.435E+01 -.140E+02 -.153E+02   -.322E+01 -.197E+01 0.190E+01
   0.707E+00 0.138E+02 0.129E+02   0.250E+01 -.118E+02 -.147E+02   -.316E+01 -.201E+01 0.174E+01
   0.147E+02 0.240E+02 0.248E+02   -.110E+02 -.223E+02 -.269E+02   -.367E+01 -.172E+01 0.209E+01
   -.171E+00 0.184E+02 0.104E+02   0.336E+01 -.167E+02 -.123E+02   -.314E+01 -.171E+01 0.190E+01
   -.109E+01 0.157E+02 0.109E+02   0.436E+01 -.138E+02 -.129E+02   -.322E+01 -.191E+01 0.203E+01
   -.338E+01 0.142E+02 0.880E+01   0.669E+01 -.123E+02 -.109E+02   -.326E+01 -.190E+01 0.202E+01
   -.283E+01 0.235E+02 0.142E+02   0.370E+00 -.230E+02 -.181E+02   0.243E+01 -.536E+00 0.389E+01
   -.174E+01 0.174E+02 0.126E+02   0.497E+01 -.154E+02 -.145E+02   -.318E+01 -.203E+01 0.183E+01
   0.790E+02 0.710E+02 -.165E+02   -.885E+02 -.861E+02 0.227E+02   0.774E+01 0.123E+02 -.499E+01
   0.663E+02 0.689E+02 -.202E+02   -.787E+02 -.820E+02 0.267E+02   0.101E+02 0.106E+02 -.526E+01
   0.666E+02 0.650E+02 -.222E+02   -.793E+02 -.774E+02 0.287E+02   0.102E+02 0.101E+02 -.532E+01
   0.646E+02 0.640E+02 -.188E+02   -.773E+02 -.766E+02 0.258E+02   0.103E+02 0.102E+02 -.566E+01
   -.277E+02 0.966E+02 -.331E+02   0.119E+02 -.113E+03 0.390E+02   0.129E+02 0.130E+02 -.483E+01
   0.607E+02 0.680E+02 -.219E+02   -.732E+02 -.808E+02 0.287E+02   0.101E+02 0.104E+02 -.553E+01
   0.625E+02 0.615E+02 -.207E+02   -.755E+02 -.740E+02 0.273E+02   0.105E+02 0.101E+02 -.529E+01
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 -----------------------------------------------------------------------------------------------
   -.210E+01 -.321E+01 0.425E+01   -.231E-12 -.284E-12 -.853E-13   0.244E+01 0.205E+01 -.372E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58650      2.65723      4.96864        -0.000355      0.000602      0.000428
      1.61386     -1.00324     11.86875        -0.000463      0.000988      0.001290
      1.68572     10.09231      4.99952        -0.000159      0.003933      0.003407
     -0.20404      6.52360     11.82434         0.001332     -0.001921     -0.001458
     10.94544      2.75755      4.93756        -0.000339      0.000756     -0.000223
      8.94686     -1.00429     11.88087        -0.000266     -0.000642     -0.000732
      9.33296     10.00901      5.00564        -0.000727      0.002472     -0.000444
      7.14832      6.50804     11.84161        -0.000187     -0.000173      0.001413
     -0.01765      1.26046      1.87070        -0.000148     -0.000386     -0.000360
     -1.99253     -2.50507      8.91216        -0.000337     -0.000033      0.000198
     -1.86439      8.71881      1.87282         0.000092     -0.001403     -0.000525
     -3.83872      5.09233      8.79545        -0.000291     -0.001368      0.000070
      7.22235      1.27417      1.88648         0.001254      0.001400     -0.000752
      5.24946     -2.44157      8.82746        -0.001101     -0.002582     -0.002753
      5.47524      8.62192      1.82705        -0.000640      0.001917      0.001160
      3.46757      5.07542      8.78725         0.001363      0.000168     -0.000331
      1.86905     -5.25260     12.34638         0.000398     -0.002345      0.001530
      2.03186      5.94606      5.46811        -0.000695      0.000222     -0.000092
      0.04798      2.29856     12.33526         0.000247     -0.001300      0.000019
     11.26169     -1.44839      5.51387        -0.006312     -0.002203      0.001339
      9.18636     -5.23980     12.33928         0.000380     -0.000596      0.001127
      9.36120      5.93751      5.45832         0.000760      0.000420     -0.000674
      7.37845      2.28629     12.34421        -0.000948      0.002756     -0.000395
     -0.29572      5.44683      1.41804        -0.000761     -0.001178      0.000039
     -2.27478      1.81014      8.29006        -0.005571      0.003091     -0.000431
     -2.12390     12.95629      1.40631        -0.000082      0.000963      0.005812
     -4.07835      9.28671      8.31078         0.000761     -0.003038      0.000819
      7.02517      5.42948      1.41506         0.002388      0.000446      0.000580
      5.03964      1.79035      8.30998         0.003363     -0.001124     -0.004317
      5.22741     13.02358      1.36794        -0.001872     -0.005298      0.004440
      3.23117      9.33476      8.29557         0.006623      0.000344      0.001341
      3.83055      5.39970      1.16427        -0.000997      0.000080     -0.001160
      1.83869      1.76176      8.07662         0.001343     -0.005965      0.004932
      2.01476     12.90727      1.18009         0.000293      0.002203      0.002670
      0.03216      9.28932      8.04532        -0.005451     -0.001572      0.001380
     11.16103      5.39881      1.16971         0.000997      0.000149      0.000093
      9.19629      1.75801      8.04772        -0.000065     -0.003961      0.001333
      9.34313     12.90710      1.15460        -0.000188     -0.001004     -0.000749
      7.37747      9.25947      8.06316        -0.003971      0.001341     -0.002151
     -0.24911     -1.51893      5.72201        -0.000744     -0.004368      0.004798
     -2.27135     -5.16571     12.55636         0.001912     -0.000380     -0.000092
     -2.09225      5.98181      5.71159         0.000314     -0.000176     -0.000049
     -4.08016      2.33888     12.58578        -0.000539      0.000469     -0.000667
      7.06508     -1.51232      5.76296         0.002159     -0.000161     -0.001856
      5.05954     -5.18696     12.58685         0.000459     -0.000365     -0.000705
      5.23108      5.98510      5.71195        -0.000469     -0.000101     -0.002711
      3.24319      2.33510     12.57659         0.000369      0.000745      0.000883
      3.77703      2.43048      1.04744        -0.001180     -0.001665      0.002509
      1.74746     -1.21811      8.04155        -0.002679     -0.002914     -0.000884
      1.98077      9.92805      1.07519         0.000016      0.000683      0.000480
     -0.01862      6.30187      7.95800         0.001192     -0.002985     -0.002100
     11.11750      2.42490      1.06953        -0.001448      0.001819     -0.002637
      9.14542     -1.24932      7.98716         0.005074      0.002461     -0.000708
      9.28633      9.92780      1.07006        -0.000011     -0.001064      0.000637
      7.31619      6.27004      7.95153         0.000162      0.000739     -0.001337
     -0.23222      1.45784      5.80988         0.002445     -0.004078     -0.001482
     -2.22390     -2.18765     12.67636        -0.001743     -0.000139     -0.000046
     -2.04242      8.95691      5.80415        -0.002423      0.001207     -0.001059
     -4.03307      5.31395     12.68777         0.000644      0.000681      0.000927
      7.08792      1.46213      5.81945         0.003786      0.004119      0.002935
      5.10850     -2.20614     12.68419         0.001828     -0.002509      0.000891
      5.29236      8.96300      5.82956         0.000424      0.000835     -0.002965
      3.30285      5.32114     12.65478        -0.001305      0.001191     -0.001213
      3.61669     -0.18210      2.70455        -0.001412      0.000019     -0.003190
      1.62950     -3.85177      9.64192        -0.001295      0.005494     -0.001720
      1.83849      7.31837      2.73893        -0.000849     -0.000662      0.001548
     -0.14712      3.69481      9.62330         0.003800      0.000683      0.001372
     10.95222     -0.17852      2.69541        -0.000966      0.002298      0.000801
      8.98486     -3.85592      9.63219         0.003633      0.005963     -0.001686
      9.15220      7.31246      2.73277         0.001004     -0.000956     -0.000510
      7.17830      3.65939      9.62263         0.002215     -0.000369     -0.003390
     -0.09307      4.06620      4.14242         0.001629      0.001268     -0.000092
     -2.08842      0.42727     11.00945        -0.000227     -0.000296      0.000258
     -1.92789     11.54201      4.11388        -0.003127      0.000542      0.002352
     -3.87218      7.92483     11.02231         0.000085     -0.000419      0.000173
      7.22653      4.06514      4.14045         0.000559     -0.002990      0.002022
      5.25142      0.40983     11.02429        -0.000234     -0.001355      0.000687
      5.34763     11.55555      4.10771         0.006604     -0.003608      0.000014
      3.45154      7.93496     11.00600         0.000827      0.002326      0.002607
     -1.78705     -1.95966      5.83020        -0.001817      0.002613      0.000945
     -3.79246     -5.62095     12.69975         0.001669     -0.000448     -0.001325
     -3.62234      5.54837      5.83882         0.000447     -0.000253      0.000082
     -5.60614      1.90054     12.73816        -0.001118      0.000453     -0.000210
      5.58695     -2.06442      5.88215        -0.003321      0.000465      0.002301
      3.53614     -5.63862     12.73392         0.001562      0.000976     -0.001894
      3.70217      5.55994      5.84502        -0.000742      0.000373     -0.003382
      1.71549      1.89628     12.71128         0.000733     -0.000466      0.000611
      5.36053      5.83609      1.02903        -0.000507      0.000918     -0.001071
      3.37176      2.16880      7.92610         0.000350     -0.000541      0.002697
      3.54763     13.34117      1.05522        -0.001053      0.000284      0.000960
      1.56334      9.71805      7.91263        -0.002991      0.002729      0.000132
     12.68698      5.84272      1.03854         0.000515     -0.000190      0.000336
     10.71381      2.22081      7.89616        -0.003635     -0.000417     -0.002540
     10.86309     13.36171      1.02980         0.000489      0.002677     -0.003162
      8.90672      9.68484      7.91658        -0.002648      0.000714     -0.002027
      3.89268      1.37069      2.26622        -0.001490     -0.002132     -0.000311
      1.82176     -2.25995      9.27985        -0.001629      0.000670     -0.005982
      2.10501      8.88587      2.31570         0.001218     -0.000534      0.000895
      0.10437      5.26638      9.20452         0.001490      0.000769      0.001114
     11.24478      1.38073      2.31594         0.000607      0.002702     -0.003430
      9.27944     -2.28765      9.21666        -0.001304      0.001110     -0.005403
      9.40503      8.88320      2.31092        -0.001207     -0.000590      0.000836
      7.45206      5.22293      9.18431        -0.000098      0.002181      0.001143
     -0.35145      2.49754      4.56933        -0.000307      0.000375     -0.000454
     -2.34653     -1.13963     11.44063        -0.002183     -0.000384     -0.000462
     -2.22786      9.98674      4.55616         0.003967      0.002545      0.001569
     -4.15919      6.36784     11.45980        -0.000703     -0.001239     -0.002203
      6.96309      2.50072      4.57867        -0.003006     -0.000479      0.001197
      4.98208     -1.15577     11.45179         0.000276     -0.001380      0.001980
      5.20065     10.02980      4.57434         0.000771      0.000561      0.003185
      3.18709      6.36326     11.41687         0.002683      0.002013     -0.000583
      5.04847      2.35182      0.10570        -0.001161     -0.003689      0.003510
      3.04011     -1.33198      7.13057        -0.003476     -0.000914      0.000762
      3.24938      9.86160      0.12300         0.000553      0.001399      0.000827
      1.23994      6.22849      6.99401         0.000722      0.000110     -0.001989
     12.38042      2.33429      0.11719         0.000861      0.001690      0.000633
     10.36128     -1.42116      6.96088         0.000196     -0.000196      0.000281
     10.54477      9.85534      0.11015        -0.000422      0.001068     -0.000823
      8.56941      6.21256      6.98177         0.002222      0.000031      0.000158
     -1.51315      1.50100      6.74922         0.000557     -0.003140     -0.000655
     -3.47884     -2.12205     13.64392         0.001088     -0.001240      0.003075
     -3.29548      9.02461      6.77624        -0.000592     -0.003772      0.000147
     -5.29454      5.37808     13.64603        -0.004457     -0.002543     -0.001585
      5.83101      1.52306      6.78062        -0.001092      0.006147     -0.003279
      3.85369     -2.13675     13.65171        -0.000004      0.002503     -0.002459
      4.01861      9.07816      6.75532         0.001166     -0.000881     -0.002114
      2.04129      5.41423     13.61836         0.002109      0.002190      0.002486
      4.85227     -1.07889      2.13074        -0.002991     -0.001603      0.003497
      2.86997     -4.67389      8.97232        -0.001953      0.001250      0.002725
      3.07290      6.45476      2.11520         0.000685      0.002820     -0.001255
      1.09923      2.84452      9.00823         0.004625      0.002042     -0.001264
     12.15586     -1.09248      2.10774         0.000562      0.000203      0.000728
     10.21875     -4.72723      9.01519        -0.001500      0.002566     -0.001810
     10.38353      6.44791      2.11096         0.000349     -0.000126     -0.002179
      8.40416      2.77402      9.00708         0.004190      0.002579     -0.004745
     -1.33148      4.92341      4.76774         0.000124     -0.001856      0.001528
     -3.32294      1.28986     11.63009         0.000746      0.000423      0.000340
     -3.09935     12.45266      4.78739        -0.002397     -0.001952      0.001257
     -5.09393      8.82624     11.61330         0.001637      0.000051      0.000622
      6.00069      4.94568      4.75672        -0.000348     -0.001154     -0.002167
      4.02111      1.28419     11.64125         0.000824      0.000307      0.000040
      7.89758     -2.53228      4.81031         0.002274     -0.000080     -0.005886
      2.22409      8.80027     11.63799         0.000030      0.001779     -0.000944
      3.68187     -0.16204      4.30686         0.002115      0.004167     -0.002583
      1.73837     -3.92615     11.23195        -0.000125     -0.002798     -0.003457
      1.91906      7.27322      4.33802         0.002601     -0.000121      0.001341
     -0.07964      3.63834     11.22205         0.002975      0.000146      0.001396
     11.00404     -0.27726      4.30225         0.001613      0.002608      0.003123
      9.05043     -3.90307     11.22696        -0.000607     -0.002680     -0.002958
      9.24361      7.26970      4.33305        -0.001345     -0.001675     -0.001023
      7.26174      3.61752     11.22014        -0.000717      0.000685     -0.002706
     -0.17518      4.11659      2.54439        -0.001891      0.001631      0.000164
     -2.17093      0.47382      9.40964        -0.001455      0.000201     -0.000254
     -2.04151     11.61412      2.52310        -0.000550      0.001842      0.004496
     -3.94598      7.95365      9.42232         0.000357     -0.001392      0.000707
      7.13979      4.10142      2.54232         0.001092      0.002320      0.003380
      5.17189      0.45584      9.42616        -0.000512     -0.001444     -0.000886
      5.45528     11.70668      2.54664        -0.002433      0.005227      0.002779
      3.36751      8.00064      9.40846        -0.000039     -0.004642      0.001772
      3.66620      3.89371      1.74862         0.001722     -0.000897     -0.000565
      1.63357      0.26736      8.68922        -0.004178     -0.007577     -0.002642
      1.87319     11.39912      1.76965         0.001982      0.001379     -0.000071
     -0.14239      7.78246      8.62813        -0.001136     -0.003624      0.000792
     11.00564      3.89122      1.76237         0.001844      0.000821     -0.001553
      9.10579      0.23566      8.62273         0.000073     -0.000239      0.000640
      9.17273     11.40433      1.75312        -0.002860     -0.001372      0.001747
      7.19556      7.74869      8.62496        -0.000646      0.001075     -0.001347
     -0.10115     -0.01841      5.12763        -0.002941     -0.006598     -0.002210
     -2.11942     -3.65409     11.97196         0.000805      0.000099      0.001098
     -1.91962      7.48760      5.12276         0.000685      0.000741      0.004722
     -3.91623      3.84581     11.99864         0.002361      0.000076     -0.002219
      7.19516     -0.02272      5.14830         0.003947      0.002832     -0.002387
      5.21392     -3.67907     11.99803        -0.002540     -0.001224     -0.000156
      5.40519      7.50474      5.13740        -0.001677      0.001093      0.001669
      3.40287      3.84301     11.98891         0.000817      0.000249      0.000572
      1.30927      4.53644      4.73876         0.000950      0.000218      0.001189
     -0.68480      0.89731     11.60282        -0.001138     -0.001319      0.001546
     -0.49049     11.94923      4.67583        -0.000676     -0.002765      0.000495
     -2.46227      8.37519     11.61927        -0.000480      0.000098     -0.000707
      8.63672      4.53047      4.72483         0.001116      0.001277     -0.003498
      6.65897      0.87406     11.61469         0.000705     -0.000752      0.000445
      6.89263     12.03756      4.68272        -0.006984      0.001885     -0.000109
      4.85772      8.39167     11.60526         0.002219      0.001851     -0.001257
      2.21387     -0.67320      2.12932        -0.000158     -0.001290     -0.001399
      0.23073     -4.33708      9.04582         0.001028     -0.002500      0.001490
      0.43234      6.85387      2.14821         0.000392     -0.001019     -0.002576
     -1.53921      3.21387      9.01014         0.004324     -0.001708     -0.000373
      9.53428     -0.61506      2.11646        -0.002427      0.001980      0.001913
      7.58285     -4.29879      9.01394         0.003428      0.002590      0.003387
      7.74306      6.84145      2.15190         0.000839     -0.000164      0.002097
      5.76935      3.20013      9.03278        -0.001443      0.001887      0.000782
      1.14912      1.77599      6.59980         0.002021      0.002111      0.001908
     -0.82349     -1.87812     13.44426        -0.001678     -0.001062     -0.001490
     -0.64603      9.30694      6.55855        -0.003005     -0.002215     -0.000812
     -2.63595      5.62812     13.46250         0.001927      0.001568      0.000853
      8.49450      1.76075      6.57790         0.001621     -0.000203      0.004109
      6.51008     -1.89485     13.44927         0.001130      0.002113      0.000388
      6.68575      9.32753      6.57904        -0.002341      0.000420     -0.002107
      4.69387      5.63118     13.43577        -0.001407     -0.000644      0.000116
      2.38123      2.12479      0.27564         0.001241     -0.000363     -0.000347
      0.38122     -1.53857      7.21637         0.001912      0.001802      0.000910
      0.58724      9.61734      0.30125        -0.001069     -0.001336      0.000171
     -1.41389      5.96785      7.19097         0.000396      0.000789     -0.000989
      9.72168      2.10056      0.30514         0.000172      0.000011     -0.002079
      7.74250     -1.53324      7.23248         0.002857     -0.003344      0.001701
      7.88440      9.61868      0.30491         0.000943      0.000090      0.000227
      5.91486      5.95719      7.18804        -0.000943      0.000680     -0.001108
      3.82752     -1.58095      5.47867        -0.007103     -0.001818      0.004069
 -----------------------------------------------------------------------------------
    total drift:                                0.007542      0.008805      0.007023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.48720443 eV

  energy  without entropy=    -2095.48720443  energy(sigma->0) =    -2095.48720443



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


    POTLOK:  cpu time      0.3233: real time      0.3251


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


 writing wavefunctions
     LOOP+:  cpu time   2098.1081: real time   2123.3712
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.096
    2        0.034   6.036   0.032   6.102
    3        0.037   6.043   0.035   6.115
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.096
    6        0.033   6.034   0.032   6.099
    7        0.037   6.043   0.036   6.115
    8        0.033   6.033   0.031   6.096
    9        0.033   6.034   0.032   6.099
   10        0.032   6.032   0.031   6.095
   11        0.034   6.035   0.032   6.100
   12        0.033   6.034   0.031   6.098
   13        0.034   6.035   0.032   6.102
   14        0.034   6.035   0.032   6.100
   15        0.034   6.035   0.033   6.102
   16        0.033   6.033   0.031   6.096
   17        0.425   0.472   0.000   0.897
   18        0.423   0.467   0.000   0.889
   19        0.423   0.467   0.000   0.889
   20        0.428   0.471   0.000   0.898
   21        0.424   0.469   0.000   0.893
   22        0.423   0.468   0.000   0.892
   23        0.423   0.467   0.000   0.890
   24        0.422   0.467   0.000   0.889
   25        0.424   0.467   0.000   0.891
   26        0.423   0.468   0.000   0.891
   27        0.424   0.469   0.000   0.893
   28        0.423   0.468   0.000   0.891
   29        0.423   0.468   0.000   0.891
   30        0.422   0.468   0.000   0.890
   31        0.422   0.466   0.000   0.888
   32        0.664   1.026   0.000   1.690
   33        0.663   1.025   0.000   1.688
   34        0.663   1.025   0.000   1.688
   35        0.663   1.022   0.000   1.684
   36        0.664   1.025   0.000   1.689
   37        0.663   1.025   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.663   1.024   0.000   1.687
   40        0.664   1.028   0.000   1.693
   41        0.664   1.026   0.000   1.690
   42        0.664   1.026   0.000   1.690
   43        0.664   1.025   0.000   1.689
   44        0.668   1.035   0.000   1.703
   45        0.663   1.024   0.000   1.687
   46        0.663   1.024   0.000   1.687
   47        0.663   1.025   0.000   1.688
   48        0.668   1.033   0.000   1.701
   49        0.669   1.033   0.000   1.702
   50        0.665   1.026   0.000   1.691
   51        0.665   1.024   0.000   1.689
   52        0.666   1.027   0.000   1.693
   53        0.666   1.031   0.000   1.697
   54        0.665   1.025   0.000   1.691
   55        0.665   1.026   0.000   1.692
   56        0.665   1.026   0.000   1.691
   57        0.665   1.025   0.000   1.690
   58        0.666   1.028   0.000   1.694
   59        0.666   1.027   0.000   1.693
   60        0.665   1.026   0.000   1.692
   61        0.665   1.026   0.000   1.691
   62        0.665   1.024   0.000   1.689
   63        0.665   1.027   0.000   1.692
   64        0.669   1.029   0.000   1.698
   65        0.668   1.028   0.000   1.696
   66        0.667   1.025   0.000   1.692
   67        0.667   1.025   0.000   1.692
   68        0.667   1.031   0.000   1.698
   69        0.667   1.025   0.000   1.692
   70        0.666   1.025   0.000   1.691
   71        0.666   1.023   0.000   1.689
   72        0.667   1.025   0.000   1.691
   73        0.667   1.025   0.000   1.692
   74        0.670   1.030   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.690
   77        0.667   1.025   0.000   1.692
   78        0.671   1.040   0.000   1.711
   79        0.666   1.025   0.000   1.691
   80        1.558   3.705   0.000   5.262
   81        1.557   3.698   0.000   5.255
   82        1.556   3.698   0.000   5.255
   83        1.557   3.697   0.000   5.254
   84        1.562   3.654   0.000   5.216
   85        1.556   3.697   0.000   5.253
   86        1.557   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.556   3.698   0.000   5.254
   89        1.556   3.698   0.000   5.255
   90        1.556   3.701   0.000   5.257
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.698   0.000   5.255
   95        1.557   3.697   0.000   5.253
   96        1.558   3.736   0.000   5.294
   97        1.558   3.732   0.000   5.291
   98        1.557   3.729   0.000   5.286
   99        1.557   3.729   0.000   5.286
  100        1.558   3.731   0.000   5.289
  101        1.558   3.731   0.000   5.289
  102        1.557   3.728   0.000   5.285
  103        1.557   3.729   0.000   5.286
  104        1.557   3.729   0.000   5.286
  105        1.557   3.730   0.000   5.287
  106        1.558   3.727   0.000   5.285
  107        1.557   3.731   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.558   3.732   0.000   5.290
  111        1.557   3.730   0.000   5.287
  112        1.558   3.706   0.000   5.264
  113        1.562   3.654   0.000   5.216
  114        1.557   3.699   0.000   5.257
  115        1.557   3.701   0.000   5.258
  116        1.558   3.703   0.000   5.260
  117        1.557   3.704   0.000   5.261
  118        1.557   3.702   0.000   5.260
  119        1.557   3.703   0.000   5.260
  120        1.558   3.697   0.000   5.255
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.262
  123        1.558   3.704   0.000   5.262
  124        1.558   3.702   0.000   5.260
  125        1.557   3.704   0.000   5.261
  126        1.558   3.701   0.000   5.259
  127        1.557   3.706   0.000   5.263
  128        1.556   3.745   0.000   5.300
  129        1.555   3.744   0.000   5.299
  130        1.556   3.746   0.000   5.302
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.746   0.000   5.302
  134        1.556   3.747   0.000   5.303
  135        1.555   3.746   0.000   5.301
  136        1.556   3.746   0.000   5.302
  137        1.556   3.747   0.000   5.303
  138        1.556   3.750   0.000   5.306
  139        1.556   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.557   3.763   0.000   5.320
  143        1.556   3.747   0.000   5.303
  144        1.564   3.636   0.000   5.200
  145        1.560   3.692   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.686   0.000   5.245
  148        1.559   3.693   0.000   5.252
  149        1.560   3.688   0.000   5.248
  150        1.559   3.688   0.000   5.247
  151        1.559   3.687   0.000   5.246
  152        1.559   3.686   0.000   5.245
  153        1.559   3.684   0.000   5.243
  154        1.560   3.687   0.000   5.246
  155        1.560   3.688   0.000   5.248
  156        1.559   3.688   0.000   5.247
  157        1.559   3.687   0.000   5.246
  158        1.564   3.665   0.000   5.229
  159        1.559   3.687   0.000   5.246
  160        1.562   3.725   0.000   5.286
  161        1.561   3.723   0.000   5.284
  162        1.561   3.722   0.000   5.284
  163        1.561   3.723   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.728   0.000   5.289
  166        1.561   3.722   0.000   5.283
  167        1.561   3.725   0.000   5.286
  168        1.562   3.724   0.000   5.285
  169        1.561   3.722   0.000   5.283
  170        1.562   3.725   0.000   5.286
  171        1.561   3.724   0.000   5.286
  172        1.562   3.725   0.000   5.286
  173        1.561   3.723   0.000   5.284
  174        1.561   3.723   0.000   5.284
  175        1.561   3.725   0.000   5.286
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.564   3.642   0.000   5.206
  179        1.559   3.693   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.252
  182        1.594   3.377   0.000   4.971
  183        1.559   3.693   0.000   5.253
  184        1.559   3.694   0.000   5.253
  185        1.559   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.253
  187        1.559   3.695   0.000   5.254
  188        1.560   3.698   0.000   5.258
  189        1.559   3.693   0.000   5.252
  190        1.559   3.694   0.000   5.253
  191        1.559   3.693   0.000   5.253
  192        1.559   3.734   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.732   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.560   3.727   0.000   5.287
  199        1.560   3.735   0.000   5.294
  200        1.560   3.736   0.000   5.295
  201        1.560   3.735   0.000   5.294
  202        1.559   3.733   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.559   3.733   0.000   5.292
  205        1.561   3.741   0.000   5.302
  206        1.559   3.732   0.000   5.291
  207        1.560   3.734   0.000   5.293
  208        0.443   0.678   5.760   6.881
--------------------------------------------------
tot        238.805 628.483   6.272 873.561



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.001
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.002   0.004   0.000   0.007
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.001
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.008
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.001
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.002   0.005   0.000   0.007
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.004   0.012   0.000   0.016
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.001   0.000  -0.001
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.009   0.096   0.000   0.104
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.001   0.000  -0.001
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.003   0.000   0.003
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.014   0.000  -0.014
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.009   0.106   0.000   0.116
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.001  -0.024   0.000  -0.025
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.005   0.000  -0.005
  143        0.000   0.000   0.000   0.000
  144        0.008   0.121   0.000   0.130
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.021   0.000  -0.022
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   0.000   0.003
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.002  -0.074   0.000  -0.076
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.002   0.000   0.003
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.002   0.000  -0.002
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.009   0.121   0.000   0.130
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.014  -0.695   0.000  -0.709
  183       -0.000   0.000   0.000  -0.000
  184        0.000   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.001   0.000   0.001
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.001   0.000  -0.001
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.001   0.000   0.001
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.001   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.008   0.068   4.207   4.283
--------------------------------------------------
tot          0.047  -0.273   4.207   3.981


 total amount of memory used by VASP MPI-rank0  1186858. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      77359. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2125.191
                            User time (sec):     2044.387
                          System time (sec):       80.803
                         Elapsed time (sec):     2160.388
  
                   Maximum memory used (kb):     2021812.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3262457
                          Major page faults:           33
                 Voluntary context switches:       120874
