 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.08  18:23:09
 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 = 6
   MAGMOM = 112*0.0000 1*1.0000 94*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  0.433  0.357  0.354- 176 2.93  86 2.94 144 2.95  96 3.00  89 3.09 192 3.15 124 3.16 140 3.17
                           160 3.32 108 3.35  18 3.61  64 3.67  46 3.67  33 3.75  60 3.82  29 3.83
   2  0.433  0.354  0.870-  88 2.88  97 2.97 193 2.98 177 2.99 125 3.00 145 3.01  87 3.02 141 3.34
                           109 3.39  32 3.55 161 3.59  28 3.63  19 3.68  65 3.69  61 3.74  47 3.79
   3  0.435  0.845  0.364- 146 2.85 126 2.93  98 2.94  91 2.95 194 3.04  84 3.10 178 3.16 110 3.33
                           142 3.41 162 3.52  66 3.55  35 3.62  31 3.63  62 3.66 208 3.79  44 3.90
   4  0.431  0.851  0.863- 147 2.95  99 2.96 179 2.98  90 2.99  85 3.02 127 3.03 195 3.05 143 3.36
                           111 3.38 163 3.49  67 3.60  34 3.65  17 3.66  30 3.70  63 3.75  45 3.80
   5  0.930  0.352  0.361- 180 2.96 100 2.97 148 2.98  93 2.99  82 3.02 196 3.07 120 3.10 136 3.32
                           104 3.41 164 3.44  68 3.63  22 3.66  37 3.67  25 3.73  42 3.78  56 3.79
   6  0.932  0.353  0.863-  92 2.96 101 2.97 149 2.98 181 2.99  83 3.00 121 3.05 197 3.05 137 3.34
                           105 3.38 165 3.44  69 3.63  36 3.65  23 3.67  24 3.69  57 3.76  43 3.78
   7  0.927  0.849  0.362- 150 2.92 182 2.93 102 2.96  95 2.97 198 3.01  80 3.08 122 3.09 138 3.34
                           106 3.39 166 3.47  70 3.59  39 3.63  20 3.70  27 3.72  58 3.80  40 3.83
   8  0.929  0.851  0.861- 151 2.95 183 2.96 103 2.96  94 3.00  81 3.04 199 3.06 123 3.09 139 3.36
                           107 3.38 167 3.43  71 3.60  21 3.67  38 3.67  26 3.71  59 3.78  41 3.82
   9  0.068  0.150  0.135- 152 2.94  81 2.96 184 2.97 104 2.97 116 2.99  94 3.06 200 3.07 132 3.37
                           100 3.38 168 3.51  72 3.62  41 3.65  21 3.66  26 3.69  52 3.72  38 3.82
  10  0.062  0.145  0.643- 105 2.94  95 3.00 185 3.01 117 3.02 153 3.03  80 3.07 201 3.15 133 3.17
                           101 3.24 169 3.32  73 3.65  53 3.66  27 3.69  39 3.70  20 3.76  40 3.78
  11  0.068  0.645  0.137- 186 2.95  83 2.98  92 2.99 106 3.00 202 3.04 118 3.05 154 3.06 134 3.30
                           102 3.39 170 3.46  24 3.64  43 3.65  74 3.66  23 3.70  36 3.76  54 3.77
  12  0.070  0.649  0.639- 155 2.94 187 2.97 107 2.98  82 2.99  93 3.02 203 3.05 119 3.07 135 3.31
                           103 3.38 171 3.44  75 3.61  42 3.66  25 3.67  22 3.72  55 3.77  37 3.77
  13  0.573  0.150  0.138- 156 2.94 188 2.95  85 2.96 108 2.98 204 3.01  90 3.05 112 3.11  96 3.40
                           128 3.42 172 3.49  76 3.61  45 3.63  30 3.68  17 3.71  48 3.83  34 3.84
  14  0.584  0.147  0.649- 189 2.80 109 2.91  91 2.99 157 3.03 205 3.05  84 3.07 173 3.28 113 3.31
                           129 3.34  31 3.55  77 3.61  97 3.67  44 3.75  61 3.79  35 3.80  69 3.85
  15  0.570  0.648  0.137- 158 2.96  87 2.96 110 2.97 190 2.97  88 3.01 206 3.04 114 3.09 130 3.33
                            98 3.42 174 3.47  78 3.60  47 3.64  28 3.67  19 3.71  32 3.78  50 3.80
  16  0.572  0.651  0.639- 159 2.93 111 2.95  86 2.98 191 3.00 207 3.01  89 3.06 115 3.10 131 3.34
                            99 3.41 175 3.45  79 3.58  46 3.63  29 3.70  18 3.73  33 3.78  51 3.80
  17  0.392  0.086  0.897- 112 1.73 145 1.74 179 1.74  85 1.75  65 3.04  75 3.13  45 3.19  48 3.22
                             4 3.66  13 3.71   2 4.26
  18  0.391  0.589  0.397- 115 1.74 176 1.75 146 1.75  86 1.76  66 3.06  72 3.13  46 3.21  51 3.24
                             1 3.61  16 3.73   3 4.13
  19  0.391  0.588  0.897- 114 1.74 177 1.75 147 1.75  87 1.75  67 3.07  73 3.13  47 3.20  50 3.25
                             2 3.68  15 3.71   4 4.24
  20  0.890  0.087  0.397- 117 1.74 148 1.74 182 1.74  80 1.75  68 3.05  78 3.10  40 3.17  53 3.24
                             7 3.70  10 3.76   5 4.28
  21  0.891  0.087  0.897- 116 1.74 183 1.74 149 1.75  81 1.75  69 3.05  79 3.12  41 3.20  52 3.24
                             9 3.66   8 3.67   6 4.28
  22  0.891  0.588  0.397- 119 1.74 180 1.75 150 1.75  82 1.75  70 3.05  76 3.13  42 3.20  55 3.24
                             5 3.66  12 3.72   7 4.22
  23  0.891  0.587  0.897- 118 1.74 151 1.75 181 1.75  83 1.76  71 3.05  77 3.14  43 3.20  54 3.24
                             6 3.67  11 3.70   8 4.26
  24  0.109  0.412  0.103- 121 1.74 186 1.74 152 1.75  92 1.75  72 3.06  66 3.13  36 3.20  57 3.25
                            11 3.64   6 3.69   9 4.22
  25  0.110  0.413  0.603- 120 1.74 187 1.74 153 1.75  93 1.75  73 3.05  67 3.13  37 3.19  56 3.25
                            12 3.67   5 3.73  10 4.36
  26  0.108  0.913  0.102- 123 1.73  94 1.75 184 1.75 154 1.75  74 3.10  64 3.12  38 3.20  59 3.24
                             9 3.69   8 3.71  11 4.32
  27  0.108  0.910  0.603- 122 1.74 155 1.74 185 1.75  95 1.75  75 3.05  65 3.12  39 3.20  58 3.25
                            10 3.69   7 3.72  12 4.23
  28  0.609  0.412  0.104- 190 1.74 125 1.74 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.24
                             2 3.63  15 3.67  13 4.23
  29  0.610  0.412  0.603- 191 1.74 124 1.74 157 1.75  89 1.76  77 3.05  71 3.13  33 3.21  60 3.23
                            16 3.70   1 3.83  14 4.38
  30  0.608  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.76  78 3.06  68 3.13  34 3.21  63 3.24
                            13 3.68   4 3.70  15 4.26
  31  0.609  0.912  0.603- 126 1.74 159 1.74 189 1.75  91 1.76  79 3.06  69 3.14  35 3.22  62 3.24
                            14 3.55   3 3.63  16 4.23
  32  0.383  0.402  0.085-  88 1.60 130 1.61 160 1.63 193 1.63  48 2.96  57 3.08  28 3.20   2 3.55
                            15 3.78
  33  0.384  0.403  0.583-  89 1.59 131 1.60 192 1.62 161 1.65  49 3.04  56 3.08  29 3.21   1 3.75
                            16 3.78
  34  0.382  0.900  0.085-  90 1.59 128 1.62 162 1.62 195 1.63  50 2.98  59 3.07  30 3.21   4 3.65
                            13 3.84
  35  0.382  0.901  0.584-  91 1.60 129 1.62 163 1.62 194 1.63  51 2.98  58 3.07  31 3.22   3 3.62
                            14 3.80
  36  0.883  0.400  0.085-  92 1.60 134 1.61 164 1.63 197 1.63  52 2.99  61 3.08  24 3.20   6 3.65
                            11 3.76
  37  0.885  0.401  0.587-  93 1.59 135 1.61 165 1.63 196 1.63  53 2.98  60 3.09  25 3.19   5 3.67
                            12 3.77
  38  0.882  0.900  0.086-  94 1.60 132 1.61 166 1.63 199 1.63  54 2.99  63 3.08  26 3.20   8 3.67
                             9 3.82
  39  0.883  0.900  0.586-  95 1.59 133 1.61 167 1.62 198 1.63  55 2.98  62 3.08  27 3.20   7 3.63
                            10 3.70
  40  0.113  0.100  0.414-  80 1.58 138 1.61 168 1.62 201 1.65  56 2.99  49 3.10  20 3.17  10 3.78
                             7 3.83
  41  0.117  0.100  0.912-  81 1.59 139 1.61 169 1.63 200 1.63  57 2.98  48 3.07  21 3.20   9 3.65
                             8 3.82
  42  0.117  0.599  0.415-  82 1.59 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.20  12 3.66
                             5 3.78
  43  0.117  0.599  0.914-  83 1.60 137 1.61 171 1.63 202 1.63  59 2.98  50 3.07  23 3.20  11 3.65
                             6 3.78
  44  0.625  0.101  0.417- 142 1.60  84 1.61 205 1.62 172 1.62  60 2.98  53 3.05  14 3.75   3 3.90

  45  0.618  0.099  0.914-  85 1.60 143 1.61 204 1.63 173 1.63  61 2.99  52 3.08  17 3.19  13 3.63
                             4 3.80
  46  0.617  0.600  0.416-  86 1.60 140 1.61 174 1.63 207 1.63  62 2.98  55 3.08  18 3.21  16 3.63
                             1 3.67
  47  0.617  0.600  0.915-  87 1.60 141 1.61 175 1.63 206 1.63  63 2.99  54 3.08  19 3.20  15 3.64
                             2 3.79
  48  0.328  0.200  0.074- 112 1.58  96 1.62 200 1.62 160 1.62  32 2.96  41 3.07  64 3.08  17 3.22
                            13 3.83   1 3.86   9 4.14
  49  0.319  0.203  0.588- 201 1.59  97 1.59 161 1.59 113 1.69  33 3.04  65 3.07  40 3.10   2 3.88
                            10 4.06  14 4.13
  50  0.327  0.698  0.078- 114 1.59  98 1.62 202 1.63 162 1.63  34 2.98  43 3.07  66 3.10  19 3.25
                            15 3.80   3 3.94  11 4.10
  51  0.328  0.700  0.578- 115 1.59 203 1.63  99 1.63 163 1.63  35 2.98  42 3.08  67 3.10  18 3.24
                            16 3.80   4 3.92  12 4.11
  52  0.828  0.198  0.078- 116 1.59 100 1.63 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.24
                             9 3.72   5 3.90  13 4.06
  53  0.832  0.200  0.581- 117 1.58 205 1.62 165 1.62 101 1.62  37 2.98  44 3.05  69 3.10  20 3.24
                            10 3.66   6 3.89  14 4.05
  54  0.828  0.698  0.078- 118 1.59 102 1.62 206 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.77   7 3.92  15 4.09
  55  0.828  0.698  0.579- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.98  46 3.08  71 3.10  22 3.24
                            12 3.77   8 3.90  16 4.07
  56  0.172  0.302  0.421- 120 1.58 104 1.62 192 1.63 168 1.63  40 2.99  33 3.08  72 3.09  25 3.25
                             5 3.79   9 3.94   1 4.20
  57  0.172  0.302  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.98  32 3.08  73 3.10  24 3.25
                             6 3.76  10 3.84   2 4.08
  58  0.172  0.800  0.422- 122 1.58 170 1.62 194 1.63 106 1.63  42 2.98  35 3.07  74 3.08  27 3.25
                             7 3.80  11 3.93   3 4.15
  59  0.172  0.802  0.922- 123 1.59 107 1.62 171 1.63 195 1.63  43 2.98  34 3.07  75 3.10  26 3.24
                             8 3.78  12 3.91   4 4.12
  60  0.673  0.302  0.423- 124 1.59 196 1.62 108 1.62 172 1.63  44 2.98  37 3.09  76 3.10  29 3.23
                             1 3.82  13 3.94   5 4.10
  61  0.672  0.302  0.923- 125 1.59 197 1.62 109 1.63 173 1.63  45 2.99  36 3.08  77 3.11  28 3.24
                             2 3.74  14 3.79   6 4.12
  62  0.672  0.801  0.422- 126 1.59 198 1.62 174 1.63 110 1.63  46 2.98  39 3.08  78 3.10  31 3.24
                             3 3.66  15 3.92   7 4.05
  63  0.672  0.802  0.922- 127 1.59 199 1.63 111 1.63 175 1.63  47 2.99  38 3.08  79 3.10  30 3.24
                             4 3.75  16 3.90   8 4.11
  64  0.320  0.084  0.193- 184 1.59 144 1.62  96 1.62 128 1.63 208 3.05  48 3.08  26 3.12   1 3.67
                            13 4.01   9 4.04
  65  0.320  0.082  0.701- 145 1.59 185 1.59 129 1.63  97 1.66  17 3.04  49 3.07  27 3.12   2 3.69
                            10 4.10  14 4.12
  66  0.322  0.584  0.199- 186 1.59 146 1.60 130 1.63  98 1.64  18 3.06  50 3.10  24 3.13   3 3.55
                            15 4.01  11 4.03
  67  0.323  0.585  0.699- 187 1.59 147 1.60 131 1.64  99 1.64  19 3.07  51 3.10  25 3.13   4 3.60
                            16 4.00  12 4.04
  68  0.822  0.083  0.199- 188 1.60 148 1.60 132 1.63 100 1.64  20 3.05  52 3.10  30 3.13   5 3.63
                             9 4.00  13 4.01
  69  0.824  0.083  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.14   6 3.63
                            10 3.83  14 3.85
  70  0.823  0.583  0.200- 190 1.60 150 1.60 134 1.63 102 1.64  22 3.05  54 3.10  28 3.13   7 3.59
                            11 3.97  15 4.04
  71  0.824  0.584  0.700- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.13   8 3.60
                            12 3.97  16 4.05
  72  0.178  0.417  0.301- 176 1.60 152 1.60 136 1.63 104 1.65  24 3.06  56 3.09  18 3.13   9 3.62
                             5 3.99   1 4.02
  73  0.178  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.64  25 3.05  57 3.10  19 3.13  10 3.65
                             6 4.00   2 4.07
  74  0.172  0.916  0.302- 154 1.59 138 1.62 178 1.62 106 1.63  58 3.08  26 3.10  11 3.66   7 3.96
                             3 4.23
  75  0.177  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.10  17 3.13  12 3.61
                             8 3.99   4 4.06
  76  0.677  0.417  0.302- 180 1.59 156 1.60 140 1.63 108 1.65  28 3.06  60 3.10  22 3.13  13 3.61
                             1 3.87   5 4.03
  77  0.676  0.416  0.800- 181 1.59 157 1.61 141 1.63 109 1.65  29 3.05  61 3.11  23 3.14  14 3.61
                             2 4.00   6 4.07
  78  0.679  0.915  0.300- 182 1.59 158 1.60 142 1.63 110 1.64  30 3.06  62 3.10  20 3.10  15 3.60
                             7 3.99   3 3.99
  79  0.678  0.916  0.800- 183 1.59 159 1.60 143 1.63 111 1.64  31 3.06  63 3.10  21 3.12  16 3.58
                             4 3.99   8 4.03
  80  0.008  0.076  0.425-  40 1.58  20 1.75  10 3.07   7 3.08
  81  0.010  0.075  0.923-  41 1.59  21 1.75   9 2.96   8 3.04
  82  0.009  0.575  0.425-  42 1.59  22 1.75  12 2.99   5 3.02
  83  0.009  0.574  0.923-  43 1.60  23 1.76  11 2.98   6 3.00
  84  0.518  0.074  0.429-  44 1.61 208 1.82  14 3.07   3 3.10
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.96   4 3.02
  86  0.509  0.576  0.425-  46 1.60  18 1.76   1 2.94  16 2.98
  87  0.510  0.576  0.925-  47 1.60  19 1.75  15 2.96   2 3.02
  88  0.491  0.426  0.076-  32 1.60  28 1.76   2 2.88  15 3.01
  89  0.491  0.424  0.574-  33 1.59  29 1.76  16 3.06   1 3.09
  90  0.490  0.925  0.077-  34 1.59  30 1.76   4 2.99  13 3.05
  91  0.491  0.926  0.576-  35 1.60  31 1.76   3 2.95  14 2.99
  92  0.990  0.424  0.075-  36 1.60  24 1.75   6 2.96  11 2.99
  93  0.992  0.425  0.575-  37 1.59  25 1.75   5 2.99  12 3.02
  94  0.990  0.925  0.076-  38 1.60  26 1.75   8 3.00   9 3.06
  95  0.990  0.923  0.575-  39 1.59  27 1.75   7 2.97  10 3.00
  96  0.354  0.172  0.162-  48 1.62  64 1.62   1 3.00  13 3.40
  97  0.349  0.176  0.674-  49 1.59  65 1.66   2 2.97  14 3.67
  98  0.353  0.673  0.168-  50 1.62  66 1.64   3 2.94  15 3.42
  99  0.355  0.674  0.668-  51 1.63  67 1.64   4 2.96  16 3.41
 100  0.854  0.172  0.168-  52 1.63  68 1.64   5 2.97   9 3.38
 101  0.857  0.173  0.670-  53 1.62  69 1.65   6 2.97  10 3.24
 102  0.854  0.672  0.168-  54 1.62  70 1.64   7 2.96  11 3.39
 103  0.855  0.672  0.668-  55 1.62  71 1.64   8 2.96  12 3.38
 104  0.146  0.327  0.331-  56 1.62  72 1.65   9 2.97   5 3.41
 105  0.146  0.328  0.831-  57 1.62  73 1.64  10 2.94   6 3.38
 106  0.142  0.826  0.331-  74 1.63  58 1.63  11 3.00   7 3.39
 107  0.145  0.828  0.833-  59 1.62  75 1.64  12 2.98   8 3.38
 108  0.647  0.328  0.333-  60 1.62  76 1.65  13 2.98   1 3.35
 109  0.645  0.328  0.832-  61 1.63  77 1.65  14 2.91   2 3.39
 110  0.646  0.826  0.331-  62 1.63  78 1.64  15 2.97   3 3.33
 111  0.645  0.827  0.832-  63 1.63  79 1.64  16 2.95   4 3.38
 112  0.387  0.162  0.006-  48 1.58  17 1.73  13 3.11
 113  0.379  0.156  0.514-  49 1.69 208 2.01  14 3.31
 114  0.384  0.660  0.008-  50 1.59  19 1.74  15 3.09
 115  0.385  0.662  0.508-  51 1.59  18 1.74  16 3.10
 116  0.886  0.158  0.009-  52 1.59  21 1.74   9 2.99
 117  0.887  0.159  0.509-  53 1.58  20 1.74  10 3.02
 118  0.886  0.658  0.009-  54 1.59  23 1.74  11 3.05
 119  0.885  0.660  0.508-  55 1.59  22 1.74  12 3.07
 120  0.117  0.341  0.492-  56 1.58  25 1.74   5 3.10
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.05
 122  0.115  0.840  0.492-  58 1.58  27 1.74   7 3.09
 123  0.115  0.840  0.993-  59 1.59  26 1.73   8 3.09
 124  0.614  0.338  0.492-  60 1.59  29 1.74   1 3.16
 125  0.614  0.341  0.992-  61 1.59  28 1.74   2 3.00
 126  0.614  0.840  0.491-  62 1.59  31 1.74   3 2.93
 127  0.613  0.841  0.991-  63 1.59  30 1.74   4 3.03
 128  0.372  0.003  0.155-  34 1.62  64 1.63  13 3.42
 129  0.373  0.006  0.650-  35 1.62  65 1.63  14 3.34
 130  0.374  0.504  0.153-  32 1.61  66 1.63  15 3.33
 131  0.375  0.504  0.652-  33 1.60  67 1.64  16 3.34
 132  0.874  0.003  0.155-  38 1.61  68 1.63   9 3.37
 133  0.876  0.004  0.655-  39 1.61  69 1.63  10 3.17
 134  0.875  0.503  0.155-  36 1.61  70 1.63  11 3.30
 135  0.877  0.504  0.656-  37 1.61  71 1.63  12 3.31
 136  0.125  0.496  0.346-  42 1.61  72 1.63   5 3.32
 137  0.126  0.497  0.845-  43 1.61  73 1.63   6 3.34
 138  0.122  0.996  0.347-  40 1.61  74 1.62   7 3.34
 139  0.126  0.997  0.844-  41 1.61  75 1.63   8 3.36
 140  0.624  0.496  0.347-  46 1.61  76 1.63   1 3.17
 141  0.624  0.496  0.845-  47 1.61  77 1.63   2 3.34
 142  0.631  0.997  0.347-  44 1.60  78 1.63   3 3.41
 143  0.627  0.997  0.845-  45 1.61  79 1.63   4 3.36
 144  0.371  0.143  0.310-  64 1.62 208 1.80   1 2.95
 145  0.374  0.135  0.816-  65 1.59  17 1.74   2 3.01
 146  0.373  0.637  0.315-  66 1.60  18 1.75   3 2.85
 147  0.374  0.637  0.815-  67 1.60  19 1.75   4 2.95
 148  0.871  0.137  0.316-  68 1.60  20 1.74   5 2.98
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.98
 150  0.873  0.637  0.316-  70 1.60  22 1.75   7 2.92
 151  0.873  0.637  0.816-  71 1.60  23 1.75   8 2.95
 152  0.128  0.364  0.184-  72 1.60  24 1.75   9 2.94
 153  0.129  0.363  0.684-  73 1.60  25 1.75  10 3.03
 154  0.131  0.868  0.187-  74 1.59  26 1.75  11 3.06
 155  0.128  0.862  0.685-  75 1.60  27 1.74  12 2.94
 156  0.626  0.363  0.185-  76 1.60  28 1.75  13 2.94
 157  0.625  0.362  0.684-  77 1.61  29 1.75  14 3.03
 158  0.628  0.862  0.184-  78 1.60  30 1.75  15 2.96
 159  0.628  0.863  0.684-  79 1.60  31 1.74  16 2.93
 160  0.364  0.322  0.127-  48 1.62  32 1.63   1 3.32
 161  0.366  0.321  0.626-  49 1.59  33 1.65   2 3.59
 162  0.362  0.820  0.128-  34 1.62  50 1.63   3 3.52
 163  0.362  0.822  0.627-  35 1.62  51 1.63   4 3.49
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.44
 165  0.868  0.322  0.630-  53 1.62  37 1.63   6 3.44
 166  0.864  0.820  0.127-  38 1.63  54 1.63   7 3.47
 167  0.863  0.820  0.628-  39 1.62  55 1.63   8 3.43
 168  0.137  0.180  0.373-  40 1.62  56 1.63   9 3.51
 169  0.135  0.180  0.870-  41 1.63  57 1.63  10 3.32
 170  0.136  0.679  0.372-  58 1.62  42 1.63  11 3.46
 171  0.136  0.680  0.872-  59 1.63  43 1.63  12 3.44
 172  0.639  0.179  0.373-  44 1.62  60 1.63  13 3.49
 173  0.635  0.180  0.872-  45 1.63  61 1.63  14 3.28
 174  0.637  0.679  0.373-  46 1.63  62 1.63  15 3.47
 175  0.636  0.680  0.873-  47 1.63  63 1.63  16 3.45
 176  0.298  0.469  0.344-  72 1.60  18 1.75   1 2.93
 177  0.299  0.468  0.843-  73 1.60  19 1.75   2 2.99
 178  0.295  0.971  0.353-  74 1.62 208 1.82   3 3.16
 179  0.298  0.967  0.844-  75 1.60  17 1.74   4 2.98
 180  0.798  0.469  0.344-  76 1.59  22 1.75   5 2.96
 181  0.797  0.468  0.842-  77 1.59  23 1.75   6 2.99
 182  0.800  0.966  0.343-  78 1.59  20 1.74   7 2.93
 183  0.798  0.967  0.843-  79 1.59  21 1.74   8 2.96
 184  0.200  0.033  0.153-  64 1.59  26 1.75   9 2.97
 185  0.201  0.030  0.657-  65 1.59  27 1.75  10 3.01
 186  0.202  0.532  0.156-  66 1.59  24 1.74  11 2.95
 187  0.203  0.533  0.656-  67 1.59  25 1.74  12 2.97
 188  0.701  0.032  0.156-  68 1.60  30 1.74  13 2.95
 189  0.703  0.031  0.655-  69 1.60  31 1.75  14 2.80
 190  0.702  0.532  0.157-  70 1.60  28 1.74  15 2.97
 191  0.703  0.531  0.656-  71 1.60  29 1.74  16 3.00
 192  0.295  0.349  0.476-  33 1.62  56 1.63   1 3.15
 193  0.295  0.350  0.977-  57 1.63  32 1.63   2 2.98
 194  0.294  0.850  0.476-  58 1.63  35 1.63   3 3.04
 195  0.294  0.850  0.978-  34 1.63  59 1.63   4 3.05
 196  0.795  0.350  0.480-  60 1.62  37 1.63   5 3.07
 197  0.794  0.349  0.978-  61 1.62  36 1.63   6 3.05
 198  0.794  0.850  0.479-  62 1.62  39 1.63   7 3.01
 199  0.794  0.850  0.978-  63 1.63  38 1.63   8 3.06
 200  0.206  0.152  0.019-  48 1.62  41 1.63   9 3.07
 201  0.202  0.150  0.523-  49 1.59  40 1.65  10 3.15
 202  0.204  0.650  0.022-  50 1.63  43 1.63  11 3.04
 203  0.205  0.651  0.522-  51 1.63  42 1.63  12 3.05
 204  0.706  0.150  0.022-  52 1.63  45 1.63  13 3.01
 205  0.710  0.152  0.525-  44 1.62  53 1.62  14 3.05
 206  0.706  0.649  0.022-  54 1.63  47 1.63  15 3.04
 207  0.705  0.650  0.523-  55 1.63  46 1.63  16 3.01
 208  0.397  0.087  0.388- 144 1.80  84 1.82 178 1.82 113 2.01  64 3.05   3 3.79  14 4.01


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)
     0.432527261  0.356849565  0.354138936
     0.433282670  0.354380437  0.869536140
     0.434816726  0.845212222  0.363923195
     0.431060888  0.851032597  0.862610692
     0.929657062  0.352269486  0.361098127
     0.931573707  0.352656016  0.863083610
     0.926728927  0.848767025  0.362118347
     0.929232245  0.850869653  0.861020251
     0.067775514  0.149602788  0.135230224
     0.062448780  0.145343687  0.643328184
     0.068114387  0.644956130  0.136571719
     0.069709686  0.648592160  0.638794987
     0.572937462  0.149827784  0.137589811
     0.583645682  0.147285517  0.649157945
     0.570304121  0.647962586  0.137477394
     0.571979404  0.650807293  0.639076400
     0.392180070  0.085973348  0.896893906
     0.391041780  0.588740410  0.397370842
     0.391410441  0.588114375  0.896970665
     0.889614636  0.087199373  0.396734770
     0.891204157  0.086954593  0.897113614
     0.891176347  0.587821297  0.397288443
     0.890909773  0.587037205  0.896750646
     0.108711189  0.412322161  0.102697078
     0.109803694  0.413109249  0.602994897
     0.107913180  0.913255268  0.102379716
     0.107750077  0.910206063  0.603136708
     0.608790432  0.412449561  0.103964920
     0.610023534  0.412343276  0.603191576
     0.608261495  0.912145881  0.102987144
     0.608997720  0.911776661  0.602707115
     0.382922017  0.401546314  0.084792253
     0.383937021  0.402764045  0.582943528
     0.382081175  0.899847946  0.085223684
     0.382384945  0.901058943  0.583771324
     0.882933054  0.399881019  0.085358155
     0.885120578  0.401296131  0.586817728
     0.882034846  0.899988921  0.085625018
     0.882787030  0.899523108  0.586027098
     0.113266754  0.099872521  0.413868722
     0.116519690  0.099901664  0.912342301
     0.116817304  0.599376194  0.414948955
     0.116679439  0.599350386  0.914108945
     0.625014793  0.100623721  0.417058703
     0.617628500  0.099476025  0.914480884
     0.617024020  0.599743741  0.415593829
     0.616857495  0.599888617  0.914752143
     0.327766089  0.200032422  0.074333504
     0.319087303  0.203327184  0.587617506
     0.326803214  0.698183331  0.077785934
     0.327582572  0.699997211  0.578221840
     0.828205782  0.197916559  0.078265238
     0.832474619  0.200298238  0.581140750
     0.827831781  0.697538981  0.077972836
     0.827646805  0.697982876  0.578535734
     0.172409880  0.301993955  0.420990188
     0.172181325  0.302111746  0.921171235
     0.171518598  0.800471357  0.421693957
     0.171699858  0.801570045  0.922133304
     0.673396704  0.301673885  0.423064783
     0.671939777  0.301899907  0.922553377
     0.672279679  0.801087671  0.421876700
     0.671507242  0.801851850  0.921918452
     0.319819417  0.084083807  0.192506993
     0.320478538  0.081912170  0.700508526
     0.321898151  0.583844834  0.198971752
     0.323119030  0.584901528  0.699007586
     0.821775061  0.083228467  0.199471442
     0.823805785  0.083337089  0.700121284
     0.822748798  0.583157974  0.199538888
     0.823800229  0.583662349  0.700081400
     0.177607656  0.416817869  0.300547949
     0.178189652  0.416959752  0.800172139
     0.172373731  0.915610210  0.301965362
     0.177466129  0.916059069  0.800837144
     0.677301639  0.416552043  0.301653854
     0.676210248  0.416256130  0.800415355
     0.679364064  0.914673914  0.299851647
     0.677850002  0.916206957  0.800453877
     0.007663774  0.075770073  0.425171139
     0.009678199  0.074985266  0.923461066
     0.009313639  0.575094139  0.424813619
     0.008872929  0.573698339  0.923447398
     0.517963747  0.074047904  0.429216290
     0.510238839  0.073640224  0.924647665
     0.509220510  0.575944467  0.425181210
     0.509638671  0.575709650  0.925401536
     0.490809066  0.425888864  0.075524214
     0.491327540  0.424378502  0.573815725
     0.490172241  0.925469643  0.076880746
     0.490927885  0.925652294  0.575642791
     0.990231557  0.424343489  0.074843714
     0.991657108  0.425453928  0.575016977
     0.989724240  0.924855456  0.075874068
     0.989937522  0.923024956  0.575311277
     0.354322113  0.171603439  0.162151368
     0.348598458  0.176277224  0.673947935
     0.353487252  0.673105224  0.168240150
     0.354784098  0.674186763  0.668266490
     0.853857671  0.172134702  0.168341661
     0.857447840  0.173263813  0.670327698
     0.854023250  0.671996273  0.168154246
     0.854696955  0.672212963  0.668416952
     0.146058839  0.326904208  0.330824019
     0.145926947  0.328246093  0.831454393
     0.142072695  0.825944949  0.331241056
     0.144806376  0.828115795  0.832817063
     0.646573286  0.327559533  0.333240963
     0.645294523  0.327682797  0.832390708
     0.646435048  0.826283356  0.331353198
     0.645498394  0.827495538  0.831713758
     0.386525205  0.162392695  0.005891740
     0.378882271  0.155948110  0.513685623
     0.384208820  0.659645880  0.007710283
     0.385144046  0.661632493  0.508211195
     0.885881760  0.158282454  0.008787278
     0.887243174  0.159243228  0.509469349
     0.885719058  0.658334074  0.008548181
     0.884898134  0.659687849  0.508296454
     0.116599610  0.341317623  0.492084695
     0.115359050  0.341052475  0.991667676
     0.115411438  0.840114773  0.492499267
     0.114666809  0.840173648  0.992579334
     0.613822889  0.337627317  0.491826031
     0.614430771  0.340558063  0.992469901
     0.613574342  0.840168351  0.490627333
     0.613405354  0.840798676  0.991221424
     0.372386853  0.002597556  0.155063288
     0.373423445  0.005716143  0.650131215
     0.374003974  0.504330141  0.153385323
     0.374621878  0.504266266  0.652398384
     0.873931932  0.003055147  0.155381123
     0.876289622  0.003811812  0.655454871
     0.874693557  0.503079238  0.154538177
     0.876679747  0.504234827  0.656002222
     0.125388749  0.496116409  0.346324819
     0.126270363  0.497044169  0.844820183
     0.122324140  0.996388024  0.347264200
     0.125804138  0.997057589  0.843951901
     0.624372354  0.495621935  0.346958958
     0.624175518  0.496264920  0.844942727
     0.631048086  0.997428634  0.346972176
     0.626544055  0.997023712  0.844878667
     0.371055289  0.143394029  0.309863094
     0.373685486  0.134612896  0.815514598
     0.372627931  0.637005542  0.315203315
     0.373789010  0.636752203  0.814915091
     0.871070639  0.136663680  0.315807081
     0.872045706  0.136519273  0.816158375
     0.873076880  0.636818695  0.315751585
     0.872944377  0.637269689  0.816210078
     0.127713393  0.363655357  0.184459376
     0.128770752  0.363310439  0.683847927
     0.130619472  0.867506246  0.186787684
     0.127762578  0.861563837  0.684573120
     0.626382263  0.363228907  0.185493419
     0.624672780  0.361746341  0.683862105
     0.627784040  0.862390896  0.183996401
     0.627675810  0.862937340  0.684152287
     0.363891974  0.322001209  0.127425051
     0.366153125  0.321400828  0.625783653
     0.362486990  0.820434515  0.127825683
     0.362329620  0.822218435  0.627007277
     0.864342219  0.319962556  0.127656422
     0.868444129  0.322076074  0.630268246
     0.863732308  0.819635974  0.127426064
     0.863078020  0.820077368  0.628489907
     0.136790377  0.179714758  0.372939986
     0.134837493  0.179731496  0.869798566
     0.136190674  0.678766820  0.371998718
     0.135998431  0.679669488  0.872347581
     0.638803156  0.179431382  0.373493291
     0.635461646  0.179555601  0.872059655
     0.636796984  0.679196664  0.372982888
     0.635857038  0.679798702  0.872524454
     0.298095020  0.468963035  0.344252504
     0.298706935  0.468151825  0.843139408
     0.294529233  0.971200742  0.353101531
     0.298065164  0.967275963  0.844376447
     0.797557526  0.468524475  0.344277204
     0.796529430  0.467777978  0.842261776
     0.799703833  0.965960743  0.342922251
     0.798286533  0.967276346  0.843351808
     0.200037066  0.033221208  0.152923099
     0.200542206  0.030360855  0.657085860
     0.201572320  0.532122844  0.156405323
     0.202925872  0.532580649  0.655992405
     0.701338492  0.031676832  0.156225871
     0.703175810  0.031159632  0.655388631
     0.702350224  0.531506579  0.157006234
     0.703346518  0.530907103  0.656162029
     0.295132062  0.348623931  0.476174063
     0.294744433  0.349641987  0.976975382
     0.294353933  0.849734070  0.475800282
     0.294233448  0.850187498  0.977956094
     0.795362841  0.350280183  0.480117391
     0.794229132  0.349474045  0.978100077
     0.794333187  0.850054441  0.478930133
     0.793785467  0.850171645  0.978410772
     0.205654509  0.151864403  0.019403411
     0.201606019  0.149861554  0.522766197
     0.204448061  0.649845226  0.021914929
     0.205255461  0.650835885  0.522419939
     0.705904473  0.150297537  0.021839772
     0.710348148  0.152491724  0.525233445
     0.705539715  0.649486594  0.021715426
     0.705128290  0.649931511  0.523006709
     0.396769805  0.086739617  0.388078961

  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=       6.0000    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) 
   0.43252726  0.35684956  0.35413894
   0.43328267  0.35438044  0.86953614
   0.43481673  0.84521222  0.36392320
   0.43106089  0.85103260  0.86261069
   0.92965706  0.35226949  0.36109813
   0.93157371  0.35265602  0.86308361
   0.92672893  0.84876703  0.36211835
   0.92923225  0.85086965  0.86102025
   0.06777551  0.14960279  0.13523022
   0.06244878  0.14534369  0.64332818
   0.06811439  0.64495613  0.13657172
   0.06970969  0.64859216  0.63879499
   0.57293746  0.14982778  0.13758981
   0.58364568  0.14728552  0.64915794
   0.57030412  0.64796259  0.13747739
   0.57197940  0.65080729  0.63907640
   0.39218007  0.08597335  0.89689391
   0.39104178  0.58874041  0.39737084
   0.39141044  0.58811437  0.89697066
   0.88961464  0.08719937  0.39673477
   0.89120416  0.08695459  0.89711361
   0.89117635  0.58782130  0.39728844
   0.89090977  0.58703720  0.89675065
   0.10871119  0.41232216  0.10269708
   0.10980369  0.41310925  0.60299490
   0.10791318  0.91325527  0.10237972
   0.10775008  0.91020606  0.60313671
   0.60879043  0.41244956  0.10396492
   0.61002353  0.41234328  0.60319158
   0.60826149  0.91214588  0.10298714
   0.60899772  0.91177666  0.60270712
   0.38292202  0.40154631  0.08479225
   0.38393702  0.40276405  0.58294353
   0.38208117  0.89984795  0.08522368
   0.38238495  0.90105894  0.58377132
   0.88293305  0.39988102  0.08535815
   0.88512058  0.40129613  0.58681773
   0.88203485  0.89998892  0.08562502
   0.88278703  0.89952311  0.58602710
   0.11326675  0.09987252  0.41386872
   0.11651969  0.09990166  0.91234230
   0.11681730  0.59937619  0.41494895
   0.11667944  0.59935039  0.91410895
   0.62501479  0.10062372  0.41705870
   0.61762850  0.09947602  0.91448088
   0.61702402  0.59974374  0.41559383
   0.61685749  0.59988862  0.91475214
   0.32776609  0.20003242  0.07433350
   0.31908730  0.20332718  0.58761751
   0.32680321  0.69818333  0.07778593
   0.32758257  0.69999721  0.57822184
   0.82820578  0.19791656  0.07826524
   0.83247462  0.20029824  0.58114075
   0.82783178  0.69753898  0.07797284
   0.82764680  0.69798288  0.57853573
   0.17240988  0.30199395  0.42099019
   0.17218132  0.30211175  0.92117123
   0.17151860  0.80047136  0.42169396
   0.17169986  0.80157005  0.92213330
   0.67339670  0.30167389  0.42306478
   0.67193978  0.30189991  0.92255338
   0.67227968  0.80108767  0.42187670
   0.67150724  0.80185185  0.92191845
   0.31981942  0.08408381  0.19250699
   0.32047854  0.08191217  0.70050853
   0.32189815  0.58384483  0.19897175
   0.32311903  0.58490153  0.69900759
   0.82177506  0.08322847  0.19947144
   0.82380579  0.08333709  0.70012128
   0.82274880  0.58315797  0.19953889
   0.82380023  0.58366235  0.70008140
   0.17760766  0.41681787  0.30054795
   0.17818965  0.41695975  0.80017214
   0.17237373  0.91561021  0.30196536
   0.17746613  0.91605907  0.80083714
   0.67730164  0.41655204  0.30165385
   0.67621025  0.41625613  0.80041535
   0.67936406  0.91467391  0.29985165
   0.67785000  0.91620696  0.80045388
   0.00766377  0.07577007  0.42517114
   0.00967820  0.07498527  0.92346107
   0.00931364  0.57509414  0.42481362
   0.00887293  0.57369834  0.92344740
   0.51796375  0.07404790  0.42921629
   0.51023884  0.07364022  0.92464766
   0.50922051  0.57594447  0.42518121
   0.50963867  0.57570965  0.92540154
   0.49080907  0.42588886  0.07552421
   0.49132754  0.42437850  0.57381573
   0.49017224  0.92546964  0.07688075
   0.49092789  0.92565229  0.57564279
   0.99023156  0.42434349  0.07484371
   0.99165711  0.42545393  0.57501698
   0.98972424  0.92485546  0.07587407
   0.98993752  0.92302496  0.57531128
   0.35432211  0.17160344  0.16215137
   0.34859846  0.17627722  0.67394794
   0.35348725  0.67310522  0.16824015
   0.35478410  0.67418676  0.66826649
   0.85385767  0.17213470  0.16834166
   0.85744784  0.17326381  0.67032770
   0.85402325  0.67199627  0.16815425
   0.85469696  0.67221296  0.66841695
   0.14605884  0.32690421  0.33082402
   0.14592695  0.32824609  0.83145439
   0.14207270  0.82594495  0.33124106
   0.14480638  0.82811580  0.83281706
   0.64657329  0.32755953  0.33324096
   0.64529452  0.32768280  0.83239071
   0.64643505  0.82628336  0.33135320
   0.64549839  0.82749554  0.83171376
   0.38652521  0.16239269  0.00589174
   0.37888227  0.15594811  0.51368562
   0.38420882  0.65964588  0.00771028
   0.38514405  0.66163249  0.50821120
   0.88588176  0.15828245  0.00878728
   0.88724317  0.15924323  0.50946935
   0.88571906  0.65833407  0.00854818
   0.88489813  0.65968785  0.50829645
   0.11659961  0.34131762  0.49208469
   0.11535905  0.34105248  0.99166768
   0.11541144  0.84011477  0.49249927
   0.11466681  0.84017365  0.99257933
   0.61382289  0.33762732  0.49182603
   0.61443077  0.34055806  0.99246990
   0.61357434  0.84016835  0.49062733
   0.61340535  0.84079868  0.99122142
   0.37238685  0.00259756  0.15506329
   0.37342344  0.00571614  0.65013122
   0.37400397  0.50433014  0.15338532
   0.37462188  0.50426627  0.65239838
   0.87393193  0.00305515  0.15538112
   0.87628962  0.00381181  0.65545487
   0.87469356  0.50307924  0.15453818
   0.87667975  0.50423483  0.65600222
   0.12538875  0.49611641  0.34632482
   0.12627036  0.49704417  0.84482018
   0.12232414  0.99638802  0.34726420
   0.12580414  0.99705759  0.84395190
   0.62437235  0.49562194  0.34695896
   0.62417552  0.49626492  0.84494273
   0.63104809  0.99742863  0.34697218
   0.62654405  0.99702371  0.84487867
   0.37105529  0.14339403  0.30986309
   0.37368549  0.13461290  0.81551460
   0.37262793  0.63700554  0.31520332
   0.37378901  0.63675220  0.81491509
   0.87107064  0.13666368  0.31580708
   0.87204571  0.13651927  0.81615837
   0.87307688  0.63681869  0.31575158
   0.87294438  0.63726969  0.81621008
   0.12771339  0.36365536  0.18445938
   0.12877075  0.36331044  0.68384793
   0.13061947  0.86750625  0.18678768
   0.12776258  0.86156384  0.68457312
   0.62638226  0.36322891  0.18549342
   0.62467278  0.36174634  0.68386210
   0.62778404  0.86239090  0.18399640
   0.62767581  0.86293734  0.68415229
   0.36389197  0.32200121  0.12742505
   0.36615312  0.32140083  0.62578365
   0.36248699  0.82043452  0.12782568
   0.36232962  0.82221844  0.62700728
   0.86434222  0.31996256  0.12765642
   0.86844413  0.32207607  0.63026825
   0.86373231  0.81963597  0.12742606
   0.86307802  0.82007737  0.62848991
   0.13679038  0.17971476  0.37293999
   0.13483749  0.17973150  0.86979857
   0.13619067  0.67876682  0.37199872
   0.13599843  0.67966949  0.87234758
   0.63880316  0.17943138  0.37349329
   0.63546165  0.17955560  0.87205966
   0.63679698  0.67919666  0.37298289
   0.63585704  0.67979870  0.87252445
   0.29809502  0.46896303  0.34425250
   0.29870693  0.46815183  0.84313941
   0.29452923  0.97120074  0.35310153
   0.29806516  0.96727596  0.84437645
   0.79755753  0.46852448  0.34427720
   0.79652943  0.46777798  0.84226178
   0.79970383  0.96596074  0.34292225
   0.79828653  0.96727635  0.84335181
   0.20003707  0.03322121  0.15292310
   0.20054221  0.03036085  0.65708586
   0.20157232  0.53212284  0.15640532
   0.20292587  0.53258065  0.65599241
   0.70133849  0.03167683  0.15622587
   0.70317581  0.03115963  0.65538863
   0.70235022  0.53150658  0.15700623
   0.70334652  0.53090710  0.65616203
   0.29513206  0.34862393  0.47617406
   0.29474443  0.34964199  0.97697538
   0.29435393  0.84973407  0.47580028
   0.29423345  0.85018750  0.97795609
   0.79536284  0.35028018  0.48011739
   0.79422913  0.34947405  0.97810008
   0.79433319  0.85005444  0.47893013
   0.79378547  0.85017164  0.97841077
   0.20565451  0.15186440  0.01940341
   0.20160602  0.14986155  0.52276620
   0.20444806  0.64984523  0.02191493
   0.20525546  0.65083588  0.52241994
   0.70590447  0.15029754  0.02183977
   0.71034815  0.15249172  0.52523344
   0.70553971  0.64948659  0.02171543
   0.70512829  0.64993151  0.52300671
   0.39676980  0.08673962  0.38807896

 position of ions in cartesian coordinates  (Angst):
   3.64600111  2.77985160  4.87214654
   1.62046076 -1.02072760 11.96284017
   1.88176381 10.05169971  5.00675569
  -0.17340821  6.49778106 11.86756175
  10.91811874  2.66016668  4.96788918
   8.95253412 -0.99954032 11.87406802
   9.08292354 10.11833079  4.98192508
   7.13199117  6.50694442 11.84568090
  -0.08257694  1.26205415  1.86046040
  -2.16180812 -2.51214072  8.85073304
  -1.86706257  8.70066749  1.87891632
  -3.85000262  5.08808547  8.78836655
   7.30816460  1.24820750  1.89292295
   5.44389890 -2.52551143  8.93093728
   5.47588651  8.73926097  1.89137635
   3.49944596  5.11933857  8.79223815
   1.87643501 -5.25641378 12.33922082
   2.03142963  5.95101044  5.46691925
   0.05628129  2.29349813 12.34027685
  11.14474921 -1.58579558  5.45816836
   9.18302223 -5.24326356 12.34224350
   9.36232959  5.93779182  5.46578564
   7.37899015  2.27890779 12.33724989
  -0.29997119  5.45000751  1.41287829
  -2.27237467  1.80864690  8.29583871
  -2.11462593 12.98463435  1.40851210
  -4.09342987  9.28223622  8.29778971
   7.02099018  5.44266532  1.43032091
   5.05811543  1.79569315  8.29854458
   5.21735311 12.96351753  1.41686893
   3.24618797  9.30898950  8.29187949
   3.82724911  5.41871765  1.16654860
   1.86067829  1.79950659  8.01997747
   2.01847289 12.90830845  1.17248411
   0.03993326  9.28610187  8.03136606
  11.15645385  5.38954510  1.17433412
   9.19322032  1.74914464  8.07327766
   9.34098464 12.90749767  1.17800556
   7.36769407  9.24653645  8.06240038
  -0.34284536 -1.52034789  5.69389258
  -2.27362735 -5.15978468 12.55175561
  -2.09418949  5.98257990  5.70875412
  -4.07717500  2.33730462 12.57606062
   7.13919536 -1.53234581  5.73777946
   5.06095390 -5.18180086 12.58117765
   5.23024691  5.98339765  5.71762613
   3.24623342  2.34070111 12.58490956
   3.78648868  2.46501264  1.02266000
   1.61035876 -1.23346681  8.08428078
   1.96447776  9.93027765  1.07015758
  -0.01675975  6.30334814  7.95501778
  11.11023804  2.40448767  1.07675172
   9.16839608 -1.23171820  7.99517535
   9.30641693  9.91922407  1.07272893
   7.31548165  6.27076741  7.95933625
  -0.23261339  1.46686143  5.79186775
  -2.22149711 -2.18371041 12.67322166
  -2.04384251  8.95710659  5.80155001
  -4.03128026  5.31939794 12.68645756
   7.10005440  1.44689990  5.82040946
   5.09553270 -2.19698820 12.69223680
   5.28965377  8.96503944  5.80406414
   3.29102660  5.32520419 12.68350167
   3.61867509 -0.14136315  2.64845851
   1.62000441 -3.88346563  9.63740452
   1.82347104  7.32611633  2.73739889
  -0.14698296  3.69072270  9.61675501
  10.94805778 -0.20507922  2.74427349
   8.99044629 -3.85921209  9.63207696
   9.16144762  7.31164706  2.74520139
   7.18848950  3.66424867  9.63152825
  -0.09201769  4.07289210  4.13485640
  -2.06690309  0.42674872 11.00854923
  -1.97083568 11.56266180  4.15435679
  -3.87776055  7.92662838 11.01769819
   7.22535837  4.06081963  4.15007114
   5.23095754  0.41439270 11.01189532
   5.46862899 11.56401758  4.12527687
   3.45414292  7.93165075 11.01242531
  -1.84803697 -1.96529646  5.84938813
  -3.79330337 -5.61563122 12.70472453
  -3.62087423  5.54542919  5.84446947
  -5.60127382  1.88339637 12.70453649
   5.61830313 -2.02072981  5.90504021
   3.54033651 -5.64452062 12.72104944
   3.69853090  5.55553104  5.84952669
   1.72023606  1.89937036 12.73142099
   5.35696487  5.85242140  1.03904146
   3.39238889  2.19116522  7.89439966
   3.54289897 13.35449105  1.05770425
   1.57383244  9.71525610  7.91953593
  12.68206186  5.83415333  1.02967933
  10.71386740  2.19856432  7.91092616
  10.86783397 13.35260661  1.04385465
   8.89539277  9.67817071  7.91497505
   3.92941303  1.39628888  2.23083413
   1.79751396 -2.27059352  9.27199119
   2.08674556  8.89268876  2.31460193
   0.11735271  5.25773805  9.19382742
  11.22141834  1.35907546  2.31599849
   9.27767503 -2.28946973  9.22218496
   9.42422437  8.87664122  2.31342009
   7.44787900  5.22696021  9.19589744
  -0.35054121  2.49982303  4.55138629
  -2.34420088 -1.13562365 11.43892192
  -2.20800288 10.00063260  4.55712377
  -4.16641894  6.37074559 11.45766915
   6.97033416  2.49202824  4.58463793
   4.97013760 -1.15093069 11.45180348
   5.17953528 10.00490221  4.55866659
   3.17562337  6.36947543 11.44249019
   5.05454249  2.39880535  0.08105695
   2.95045596 -1.40603127  7.06714617
   3.22241977  9.86250240  0.10607596
   1.24258567  6.23769552  6.99183050
  12.37371888  2.31585814  0.12089297
  10.40310450 -1.32569662  7.00913982
  10.57123603  9.83665897  0.11760354
   8.57093968  6.20783221  6.99300347
  -1.47405816  1.53901895  6.76996652
  -3.47401550 -2.11294387 13.64309240
  -3.28964077  9.03618375  6.77567008
  -5.28547230  5.38546337 13.65563475
   5.82487037  1.48541823  6.76640789
   3.83627261 -2.12623601 13.65412919
   4.01597210  9.05065832  6.74991653
   2.02447580  5.40477716 13.63695299
   4.83091566 -1.09322034  2.13331826
   2.87005191 -4.66133433  8.94432728
   3.05416442  6.46336309  2.11023329
   1.08297162  2.81858830  8.97551836
  12.17593348 -1.08866059  2.13769096
  10.22306456 -4.72884246  9.01756867
  10.38948825  6.43613563  2.12609393
   8.42422205  2.79180018  9.02509899
  -1.32434512  4.93100452  4.76464206
  -3.29319138  1.30492075 11.62280480
  -3.17481209 12.44650803  4.77756580
  -5.09748635  8.82974154 11.61085921
   5.98531937  4.91893884  4.77336635
   4.00372928  1.29230872 11.62449072
   4.27570085 12.46428759  4.77354821
   2.23508881  8.82246486 11.62360940
   3.68993024 -0.10648077  4.26301162
   1.75326932 -3.93080729 11.21962658
   1.91392355  7.27674260  4.33648092
  -0.05140206  3.62401689 11.21137873
  11.01609664 -0.25108529  4.34478737
   9.04511539 -3.90684283 11.22848349
   9.24428899  7.26992958  4.34402386
   7.25451127  3.62234204 11.22919480
  -0.17079040  4.12119458  2.53774159
  -2.13602293  0.46945201  9.40819256
  -1.95218722 11.68037603  2.56977382
  -3.94824280  7.95617249  9.41816957
   7.13243090  4.10723160  2.55196768
   5.13480764  0.44582984  9.40838762
   5.36106519 11.62384083  2.53137211
   3.37250028  7.97989819  9.41237987
   3.66574702  3.91132661  1.75307897
   1.72315850  0.26326351  8.60936018
   1.84835379 11.40312225  1.75859075
  -0.14152134  7.78490130  8.62619446
  11.00405885  3.87898282  1.75626211
   9.06178367  0.24067020  8.67105798
   9.19635162 11.39403297  1.75309290
   7.19656151  7.74188080  8.64659208
  -0.12334296 -0.02093216  5.13080623
  -2.12393898 -3.64876270 11.96645055
  -1.92584124  7.48996605  5.11785652
  -3.91768590  3.84997066 12.00151920
   7.23026118 -0.02923341  5.13841845
   5.20215604 -3.66791811 11.99755799
   5.40287847  7.48924297  5.13139646
   3.40436630  3.85062205 12.00395257
   1.31192583  4.53784338  4.73613171
  -0.65616233  0.88275247 11.59968115
  -0.58435669 12.02515358  4.85787420
  -2.46818176  8.37882835 11.61669999
   8.63082384  4.53106860  4.73647153
   6.64205665  0.88353959 11.58760693
   6.87601767 12.02069156  4.71783045
   4.86441769  8.38631606 11.60260329
   2.20408694 -0.61711828  2.10387413
   0.22087617 -4.34154581  9.04000737
   0.41585293  6.85921751  2.15178161
  -1.54871931  3.21809545  9.02496392
   9.54089908 -0.66445736  2.14931276
   7.58861003 -4.31714171  9.01665736
   7.75237547  6.84556311  2.16004879
   5.78808891  3.19169248  9.02729756
   1.17837676  1.76506077  6.55107240
  -0.81854172 -1.87650344 13.44095985
  -0.63640042  9.30276156  6.54593002
  -2.63274713  5.64281671 13.45445221
   8.48543329  1.76117076  6.60532362
   6.49534109 -1.88724127 13.45643309
   6.67501111  9.28472453  6.58898966
   4.68423332  5.63925826 13.46070755
   2.38897659  2.14183331  0.26694682
   0.33913893 -1.56385885  7.19207422
   0.56774408  9.61141136  0.30149960
  -1.41039185  5.97159886  7.18731050
   9.71390380  2.10048262  0.30046561
   7.77324214 -1.54232610  7.22601794
   7.91111198  9.60747556  0.29875489
   5.91396462  5.95371557  7.19538312
   3.96029449 -1.52950364  5.33908410



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


 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         1761
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   517271. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      19223. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      4.5638: real time      4.5817
 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    1123.9999942 magnetization       6.0000002
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          797 (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      0.0109: real time      0.0110


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




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


    POTLOK:  cpu time      0.2102: real time      0.2111
    SETDIJ:  cpu time      0.0987: real time      0.0990
    TRIAL :  cpu time     93.0359: real time     93.5789
    CORREC:  cpu time     85.1344: real time     85.5813
    CHARGE:  cpu time      0.2050: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time    178.6928: real time    179.6964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095419E+04  (-0.6744925E-07)
 number of electron    1123.9999942 magnetization       6.0000002
 augmentation part      142.0146684 magnetization       3.8390160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42400.15290229
  -Hartree energ DENC   =    -27103.41254748
  -exchange      EXHF   =      4801.82119860
  -V(xc)+E(xc)   XCENC  =      1967.23471637
  PAW double counting   =    318720.90371606  -317843.44840490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.14291930
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41942384 eV

  energy without entropy =    -2095.41942384  energy(sigma->0) =    -2095.41942384
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2104: real time      0.2115
    SETDIJ:  cpu time      0.0990: real time      0.0993
    TRIAL :  cpu time     93.0072: real time     93.5304
    CORREC:  cpu time     85.0181: real time     85.4886
    EDDIAG:  cpu time     84.4802: real time     84.9356
    CHARGE:  cpu time      0.2161: real time      0.2169
    --------------------------------------------
      LOOP:  cpu time    263.0320: real time    264.5055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6755727E-07  (-0.7577688E-07)
 number of electron    1123.9999942 magnetization       6.0000002
 augmentation part      142.0146659 magnetization       3.8390178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42400.15290229
  -Hartree energ DENC   =    -27103.41228493
  -exchange      EXHF   =      4801.82114690
  -V(xc)+E(xc)   XCENC  =      1967.23470724
  PAW double counting   =    318720.87964135  -317843.42432760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.14315361
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41942391 eV

  energy without entropy =    -2095.41942391  energy(sigma->0) =    -2095.41942391
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9910


 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  -5.2572       2  -5.1860       3  -5.2767       4  -5.1077       5  -5.1370
       6  -5.1203       7  -5.1342       8  -5.1016       9  -5.1306      10  -5.2500
      11  -5.1639      12  -5.0817      13  -5.1608      14  -5.3930      15  -5.1041
      16  -5.1631      17 -70.6871      18 -70.7467      19 -70.7092      20 -70.7287
      21 -70.6933      22 -70.6862      23 -70.6889      24 -70.7052      25 -70.7325
      26 -70.8595      27 -70.7562      28 -70.7272      29 -70.8197      30 -70.7269
      31 -70.8344      32 -81.9827      33 -82.3698      34 -82.0402      35 -82.1223
      36 -81.9457      37 -81.9914      38 -81.9490      39 -81.9942      40 -82.3420
      41 -81.9581      42 -81.9661      43 -81.9344      44 -82.1458      45 -81.9780
      46 -81.9892      47 -81.9382      48 -81.9511      49 -83.2289      50 -81.9493
      51 -81.9922      52 -81.9445      53 -82.0092      54 -81.9172      55 -81.9417
      56 -82.1190      57 -81.9639      58 -82.0733      59 -81.9516      60 -82.0493
      61 -81.9799      62 -82.0104      63 -81.9304      64 -81.8874      65 -81.8752
      66 -81.6211      67 -81.6946      68 -81.6082      69 -81.6957      70 -81.5766
      71 -81.6081      72 -81.6475      73 -81.5968      74 -82.0905      75 -81.6185
      76 -81.6449      77 -81.6588      78 -81.6641      79 -81.6121      80 -63.5620
      81 -63.3869      82 -63.3737      83 -63.3633      84 -64.0312      85 -63.4206
      86 -63.4275      87 -63.3675      88 -63.4238      89 -63.6413      90 -63.4312
      91 -63.5181      92 -63.3789      93 -63.4028      94 -63.4182      95 -63.4343
      96 -64.3843      97 -64.9653      98 -64.2204      99 -64.2592     100 -64.2104
     101 -64.3275     102 -64.1780     103 -64.2084     104 -64.3080     105 -64.2160
     106 -64.4915     107 -64.2103     108 -64.2780     109 -64.2646     110 -64.2899
     111 -64.2054     112 -63.3295     113 -67.0149     114 -63.2913     115 -63.3207
     116 -63.3022     117 -63.3823     118 -63.2719     119 -63.2827     120 -63.3971
     121 -63.3010     122 -63.3743     123 -63.3307     124 -63.4128     125 -63.3191
     126 -63.3889     127 -63.2806     128 -64.3431     129 -64.3351     130 -64.1344
     131 -64.3415     132 -64.0908     133 -64.1828     134 -64.0778     135 -64.1122
     136 -64.1201     137 -64.0801     138 -64.5336     139 -64.1057     140 -64.1483
     141 -64.1102     142 -64.2616     143 -64.1091     144 -63.8873     145 -63.2169
     146 -63.1219     147 -63.1058     148 -63.1016     149 -63.1027     150 -63.0466
     151 -63.0483     152 -63.0898     153 -63.0858     154 -63.4472     155 -63.0889
     156 -63.0997     157 -63.1835     158 -63.1221     159 -63.1136     160 -64.1649
     161 -65.1456     162 -64.1488     163 -64.1721     164 -64.0915     165 -64.1762
     166 -64.0809     167 -64.1185     168 -64.3952     169 -64.1225     170 -64.1537
     171 -64.0879     172 -64.2781     173 -64.1501     174 -64.1403     175 -64.0795
     176 -63.1163     177 -63.0611     178 -64.3173     179 -63.1029     180 -63.0760
     181 -63.0723     182 -63.1269     183 -63.0578     184 -63.3096     185 -63.2535
     186 -63.0713     187 -63.0972     188 -63.0600     189 -63.2047     190 -63.0386
     191 -63.1278     192 -64.4566     193 -64.2287     194 -64.3008     195 -64.2276
     196 -64.2492     197 -64.1873     198 -64.2426     199 -64.1637     200 -64.2210
     201 -65.1129     202 -64.1670     203 -64.1869     204 -64.2007     205 -64.3547
     206 -64.1609     207 -64.2016     208 -42.7095



 E-fermi :  -1.5089     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.5088968308

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9269      1.00000
      2     -23.8867      1.00000
      3     -23.7359      1.00000
      4     -23.6896      1.00000
      5     -23.6614      1.00000
      6     -23.6127      1.00000
      7     -23.5962      1.00000
      8     -23.5585      1.00000
      9     -23.5229      1.00000
     10     -23.4803      1.00000
     11     -23.4669      1.00000
     12     -23.3251      1.00000
     13     -23.2910      1.00000
     14     -23.2568      1.00000
     15     -23.2503      1.00000
     16     -23.2049      1.00000
     17     -23.1944      1.00000
     18     -23.1520      1.00000
     19     -23.1283      1.00000
     20     -23.0442      1.00000
     21     -22.9974      1.00000
     22     -22.9840      1.00000
     23     -22.9677      1.00000
     24     -22.9404      1.00000
     25     -22.9310      1.00000
     26     -22.9122      1.00000
     27     -22.8992      1.00000
     28     -22.8984      1.00000
     29     -22.8719      1.00000
     30     -22.8491      1.00000
     31     -22.6557      1.00000
     32     -22.5707      1.00000
     33     -22.5489      1.00000
     34     -22.4841      1.00000
     35     -22.4620      1.00000
     36     -22.4166      1.00000
     37     -22.3767      1.00000
     38     -22.3287      1.00000
     39     -22.3113      1.00000
     40     -22.2820      1.00000
     41     -22.2747      1.00000
     42     -22.2712      1.00000
     43     -22.2606      1.00000
     44     -22.2528      1.00000
     45     -22.2177      1.00000
     46     -22.1839      1.00000
     47     -22.1112      1.00000
     48     -21.9752      1.00000
     49     -21.9209      1.00000
     50     -21.8833      1.00000
     51     -21.8626      1.00000
     52     -21.8481      1.00000
     53     -21.8380      1.00000
     54     -21.7998      1.00000
     55     -21.7851      1.00000
     56     -21.7845      1.00000
     57     -21.7743      1.00000
     58     -21.7627      1.00000
     59     -21.7559      1.00000
     60     -21.7510      1.00000
     61     -21.7457      1.00000
     62     -21.7354      1.00000
     63     -21.7307      1.00000
     64     -21.7246      1.00000
     65     -21.7200      1.00000
     66     -21.7150      1.00000
     67     -21.7065      1.00000
     68     -21.6456      1.00000
     69     -21.6217      1.00000
     70     -21.5209      1.00000
     71     -21.5091      1.00000
     72     -21.4727      1.00000
     73     -21.4406      1.00000
     74     -21.4276      1.00000
     75     -21.4136      1.00000
     76     -21.3882      1.00000
     77     -21.3563      1.00000
     78     -21.3381      1.00000
     79     -21.3302      1.00000
     80     -21.3246      1.00000
     81     -21.3122      1.00000
     82     -21.2802      1.00000
     83     -21.2680      1.00000
     84     -21.1935      1.00000
     85     -21.1546      1.00000
     86     -21.1309      1.00000
     87     -21.1142      1.00000
     88     -21.0798      1.00000
     89     -21.0619      1.00000
     90     -21.0612      1.00000
     91     -21.0466      1.00000
     92     -21.0355      1.00000
     93     -21.0221      1.00000
     94     -21.0074      1.00000
     95     -21.0009      1.00000
     96     -20.9867      1.00000
     97     -20.9743      1.00000
     98     -20.9592      1.00000
     99     -20.9472      1.00000
    100     -20.9420      1.00000
    101     -20.9373      1.00000
    102     -20.9276      1.00000
    103     -20.9231      1.00000
    104     -20.9175      1.00000
    105     -20.9114      1.00000
    106     -20.8928      1.00000
    107     -20.8885      1.00000
    108     -20.8848      1.00000
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    703      11.2028      0.00000
    704      11.2169      0.00000
    705      11.2353      0.00000
    706      11.2465      0.00000
    707      11.2674      0.00000
    708      11.2954      0.00000
    709      11.3271      0.00000
    710      11.3427      0.00000
    711      11.3735      0.00000
    712      11.3872      0.00000
    713      11.4034      0.00000
    714      11.4370      0.00000
    715      11.4473      0.00000
    716      11.4614      0.00000
    717      11.4777      0.00000
    718      11.5133      0.00000
    719      11.5196      0.00000
    720      11.5342      0.00000
    721      11.5516      0.00000
    722      11.5858      0.00000
    723      11.5931      0.00000
    724      11.6163      0.00000
    725      11.6275      0.00000
    726      11.6369      0.00000
    727      11.6553      0.00000
    728      11.6861      0.00000
    729      11.7292      0.00000
    730      11.7611      0.00000
    731      11.7861      0.00000
    732      11.7935      0.00000
    733      11.8237      0.00000
    734      11.8364      0.00000
    735      11.8479      0.00000
    736      11.8587      0.00000
    737      11.8677      0.00000
    738      11.8797      0.00000
    739      11.8980      0.00000
    740      11.9162      0.00000
    741      11.9204      0.00000
    742      11.9344      0.00000
    743      11.9455      0.00000
    744      11.9822      0.00000
    745      11.9900      0.00000
    746      12.0061      0.00000
    747      12.0161      0.00000
    748      12.0281      0.00000
    749      12.0338      0.00000
    750      12.0566      0.00000
    751      12.0620      0.00000
    752      12.0661      0.00000
    753      12.0777      0.00000
    754      12.0994      0.00000
    755      12.1194      0.00000
    756      12.1218      0.00000
    757      12.1488      0.00000
    758      12.1600      0.00000
    759      12.1753      0.00000
    760      12.1914      0.00000
    761      12.2051      0.00000
    762      12.2124      0.00000
    763      12.2206      0.00000
    764      12.2272      0.00000
    765      12.2609      0.00000
    766      12.2741      0.00000
    767      12.2798      0.00000
    768      12.3024      0.00000
 Fermi energy:        -1.5088968308

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2638      1.00000
      2     -23.7230      1.00000
      3     -23.6832      1.00000
      4     -23.6483      1.00000
      5     -23.6115      1.00000
      6     -23.5693      1.00000
      7     -23.5533      1.00000
      8     -23.5464      1.00000
      9     -23.5222      1.00000
     10     -23.4678      1.00000
     11     -23.3044      1.00000
     12     -23.2863      1.00000
     13     -23.2436      1.00000
     14     -23.2119      1.00000
     15     -23.2034      1.00000
     16     -23.1930      1.00000
     17     -23.1520      1.00000
     18     -23.1240      1.00000
     19     -23.0682      1.00000
     20     -22.9921      1.00000
     21     -22.9748      1.00000
     22     -22.9601      1.00000
     23     -22.9349      1.00000
     24     -22.9298      1.00000
     25     -22.9118      1.00000
     26     -22.8983      1.00000
     27     -22.8720      1.00000
     28     -22.8615      1.00000
     29     -22.8488      1.00000
     30     -22.6164      1.00000
     31     -22.5595      1.00000
     32     -22.5336      1.00000
     33     -22.4800      1.00000
     34     -22.4613      1.00000
     35     -22.4409      1.00000
     36     -22.3728      1.00000
     37     -22.3186      1.00000
     38     -22.3087      1.00000
     39     -22.2696      1.00000
     40     -22.2678      1.00000
     41     -22.2581      1.00000
     42     -22.2489      1.00000
     43     -22.2413      1.00000
     44     -22.2172      1.00000
     45     -22.1838      1.00000
     46     -22.1009      1.00000
     47     -21.9970      1.00000
     48     -21.9417      1.00000
     49     -21.8806      1.00000
     50     -21.8609      1.00000
     51     -21.8453      1.00000
     52     -21.8378      1.00000
     53     -21.7996      1.00000
     54     -21.7876      1.00000
     55     -21.7846      1.00000
     56     -21.7739      1.00000
     57     -21.7628      1.00000
     58     -21.7557      1.00000
     59     -21.7510      1.00000
     60     -21.7456      1.00000
     61     -21.7353      1.00000
     62     -21.7304      1.00000
     63     -21.7202      1.00000
     64     -21.7159      1.00000
     65     -21.7067      1.00000
     66     -21.6936      1.00000
     67     -21.5473      1.00000
     68     -21.5278      1.00000
     69     -21.5064      1.00000
     70     -21.4695      1.00000
     71     -21.4407      1.00000
     72     -21.4193      1.00000
     73     -21.3891      1.00000
     74     -21.3579      1.00000
     75     -21.3550      1.00000
     76     -21.3361      1.00000
     77     -21.3245      1.00000
     78     -21.3193      1.00000
     79     -21.3068      1.00000
     80     -21.2812      1.00000
     81     -21.2681      1.00000
     82     -21.2535      1.00000
     83     -21.2054      1.00000
     84     -21.1659      1.00000
     85     -21.1351      1.00000
     86     -21.1259      1.00000
     87     -21.0808      1.00000
     88     -21.0765      1.00000
     89     -21.0588      1.00000
     90     -21.0464      1.00000
     91     -21.0321      1.00000
     92     -21.0192      1.00000
     93     -21.0092      1.00000
     94     -21.0015      1.00000
     95     -20.9831      1.00000
     96     -20.9766      1.00000
     97     -20.9714      1.00000
     98     -20.9474      1.00000
     99     -20.9437      1.00000
    100     -20.9372      1.00000
    101     -20.9303      1.00000
    102     -20.9218      1.00000
    103     -20.9159      1.00000
    104     -20.9097      1.00000
    105     -20.9020      1.00000
    106     -20.8918      1.00000
    107     -20.8847      1.00000
    108     -20.8773      1.00000
    109     -20.8737      1.00000
    110     -20.8622      1.00000
    111     -20.8564      1.00000
    112     -20.8367      1.00000
    113     -20.8202      1.00000
    114     -20.8163      1.00000
    115     -20.8018      1.00000
    116     -20.7211      1.00000
    117     -20.7111      1.00000
    118     -20.6932      1.00000
    119     -20.6886      1.00000
    120     -20.6766      1.00000
    121     -20.6600      1.00000
    122     -20.5756      1.00000
    123     -20.5343      1.00000
    124     -20.5251      1.00000
    125     -20.5213      1.00000
    126     -20.5187      1.00000
    127     -20.5020      1.00000
    128     -20.4834      1.00000
    129     -13.6904      1.00000
    130     -13.6324      1.00000
    131     -13.6025      1.00000
    132     -13.5530      1.00000
    133     -13.5386      1.00000
    134     -13.5304      1.00000
    135     -13.5246      1.00000
    136     -13.5101      1.00000
    137     -13.5042      1.00000
    138     -13.4972      1.00000
    139     -13.4688      1.00000
    140     -13.4662      1.00000
    141     -13.4560      1.00000
    142     -13.4509      1.00000
    143     -13.4462      1.00000
    144     -13.4458      1.00000
    145     -13.4405      1.00000
    146     -13.4240      1.00000
    147     -13.4176      1.00000
    148     -13.4160      1.00000
    149     -13.4150      1.00000
    150     -13.4115      1.00000
    151     -13.4095      1.00000
    152     -13.4010      1.00000
    153     -13.3957      1.00000
    154     -13.3901      1.00000
    155     -13.3887      1.00000
    156     -13.3876      1.00000
    157     -13.3863      1.00000
    158     -13.3824      1.00000
    159     -13.3815      1.00000
    160     -13.3745      1.00000
    161     -13.3708      1.00000
    162     -13.3689      1.00000
    163     -13.3642      1.00000
    164     -13.3616      1.00000
    165     -13.3595      1.00000
    166     -13.3580      1.00000
    167     -13.3527      1.00000
    168     -13.3409      1.00000
    169     -13.3388      1.00000
    170     -13.3354      1.00000
    171     -13.3340      1.00000
    172     -13.3239      1.00000
    173     -13.3141      1.00000
    174     -13.3085      1.00000
    175     -13.3032      1.00000
    176     -13.2867      1.00000
    177     -11.7830      1.00000
    178     -11.4496      1.00000
    179     -11.3784      1.00000
    180     -11.2757      1.00000
    181     -11.0851      1.00000
    182     -10.9308      1.00000
    183     -10.8743      1.00000
    184     -10.8667      1.00000
    185     -10.8212      1.00000
    186     -10.7437      1.00000
    187     -10.6841      1.00000
    188     -10.6505      1.00000
    189     -10.6167      1.00000
    190     -10.5976      1.00000
    191     -10.5447      1.00000
    192     -10.4430      1.00000
    193     -10.2499      1.00000
    194     -10.1455      1.00000
    195     -10.1078      1.00000
    196     -10.0675      1.00000
    197     -10.0411      1.00000
    198     -10.0050      1.00000
    199      -9.9448      1.00000
    200      -9.8765      1.00000
    201      -9.8632      1.00000
    202      -9.8057      1.00000
    203      -9.7499      1.00000
    204      -9.7014      1.00000
    205      -9.3297      1.00000
    206      -9.1679      1.00000
    207      -9.0011      1.00000
    208      -8.9656      1.00000
    209      -8.8901      1.00000
    210      -8.8831      1.00000
    211      -8.8299      1.00000
    212      -8.8152      1.00000
    213      -8.8044      1.00000
    214      -8.7749      1.00000
    215      -8.7615      1.00000
    216      -8.6637      1.00000
    217      -8.5727      1.00000
    218      -8.5608      1.00000
    219      -8.4207      1.00000
    220      -8.3826      1.00000
    221      -8.3132      1.00000
    222      -8.2730      1.00000
    223      -8.1908      1.00000
    224      -8.1273      1.00000
    225      -8.0701      1.00000
    226      -8.0199      1.00000
    227      -7.9808      1.00000
    228      -7.9648      1.00000
    229      -7.9344      1.00000
    230      -7.9273      1.00000
    231      -7.9120      1.00000
    232      -7.8989      1.00000
    233      -7.8861      1.00000
    234      -7.8599      1.00000
    235      -7.8268      1.00000
    236      -7.8171      1.00000
    237      -7.7958      1.00000
    238      -7.7683      1.00000
    239      -7.7475      1.00000
    240      -7.7201      1.00000
    241      -7.7021      1.00000
    242      -7.6861      1.00000
    243      -7.6603      1.00000
    244      -7.6388      1.00000
    245      -7.5917      1.00000
    246      -7.5327      1.00000
    247      -7.5284      1.00000
    248      -7.5192      1.00000
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    250      -7.4501      1.00000
    251      -7.4451      1.00000
    252      -7.3966      1.00000
    253      -7.3616      1.00000
    254      -7.3265      1.00000
    255      -7.2956      1.00000
    256      -7.2648      1.00000
    257      -7.1242      1.00000
    258      -6.8785      1.00000
    259      -6.8703      1.00000
    260      -6.8103      1.00000
    261      -6.7955      1.00000
    262      -6.7882      1.00000
    263      -6.7591      1.00000
    264      -6.7498      1.00000
    265      -6.7208      1.00000
    266      -6.6992      1.00000
    267      -6.6883      1.00000
    268      -6.6835      1.00000
    269      -6.6667      1.00000
    270      -6.6447      1.00000
    271      -6.6281      1.00000
    272      -6.6050      1.00000
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    276      -6.5207      1.00000
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    280      -6.4295      1.00000
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    300      -6.0666      1.00000
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    304      -5.9842      1.00000
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    517      -2.5430      1.00000
    518      -2.5281      1.00000
    519      -2.5214      1.00000
    520      -2.5091      1.00000
    521      -2.5040      1.00000
    522      -2.4895      1.00000
    523      -2.4769      1.00000
    524      -2.4693      1.00000
    525      -2.4480      1.00000
    526      -2.4367      1.00000
    527      -2.4256      1.00000
    528      -2.4123      1.00000
    529      -2.3998      1.00000
    530      -2.3870      1.00000
    531      -2.3773      1.00000
    532      -2.3699      1.00000
    533      -2.3399      1.00000
    534      -2.3283      1.00000
    535      -2.3118      1.00000
    536      -2.2910      1.00000
    537      -2.2770      1.00000
    538      -2.2648      1.00000
    539      -2.2077      1.00000
    540      -2.1946      1.00000
    541      -2.1772      1.00000
    542      -2.1403      1.00000
    543      -2.1037      1.00000
    544      -2.0816      1.00000
    545      -2.0778      1.00000
    546      -2.0371      1.00000
    547      -1.9992      1.00000
    548      -1.9722      1.00000
    549      -1.9413      1.00000
    550      -1.9245      1.00000
    551      -1.9224      1.00000
    552      -1.8949      1.00000
    553      -1.8838      1.00000
    554      -1.8698      1.00000
    555      -1.8548      1.00000
    556      -1.8421      1.00000
    557      -1.8077      1.00000
    558      -1.7856      1.00000
    559      -1.7637      1.00000
    560       0.1794      0.00000
    561       3.7198      0.00000
    562       3.8628      0.00000
    563       4.2443      0.00000
    564       4.5215      0.00000
    565       4.6542      0.00000
    566       5.8297      0.00000
    567       7.0015      0.00000
    568       7.0859      0.00000
    569       7.1474      0.00000
    570       7.1954      0.00000
    571       7.2200      0.00000
    572       7.2727      0.00000
    573       7.3273      0.00000
    574       7.3845      0.00000
    575       7.4398      0.00000
    576       7.5123      0.00000
    577       7.5657      0.00000
    578       7.5871      0.00000
    579       7.9235      0.00000
    580       8.2890      0.00000
    581       8.3221      0.00000
    582       8.3749      0.00000
    583       8.3916      0.00000
    584       8.4336      0.00000
    585       8.4486      0.00000
    586       8.4665      0.00000
    587       8.5247      0.00000
    588       8.5642      0.00000
    589       8.6104      0.00000
    590       8.6578      0.00000
    591       8.6982      0.00000
    592       8.8016      0.00000
    593       8.8287      0.00000
    594       8.8738      0.00000
    595       8.9011      0.00000
    596       8.9824      0.00000
    597       9.0133      0.00000
    598       9.0435      0.00000
    599       9.1162      0.00000
    600       9.1496      0.00000
    601       9.1734      0.00000
    602       9.1901      0.00000
    603       9.2153      0.00000
    604       9.2192      0.00000
    605       9.2532      0.00000
    606       9.2903      0.00000
    607       9.2969      0.00000
    608       9.3116      0.00000
    609       9.3223      0.00000
    610       9.3394      0.00000
    611       9.3781      0.00000
    612       9.4060      0.00000
    613       9.4068      0.00000
    614       9.4246      0.00000
    615       9.4418      0.00000
    616       9.4563      0.00000
    617       9.4953      0.00000
    618       9.5045      0.00000
    619       9.5143      0.00000
    620       9.5585      0.00000
    621       9.5761      0.00000
    622       9.5901      0.00000
    623       9.6070      0.00000
    624       9.6355      0.00000
    625       9.6798      0.00000
    626       9.6857      0.00000
    627       9.7147      0.00000
    628       9.7306      0.00000
    629       9.7492      0.00000
    630       9.7578      0.00000
    631       9.7757      0.00000
    632       9.7866      0.00000
    633       9.7886      0.00000
    634       9.8287      0.00000
    635       9.8337      0.00000
    636       9.8378      0.00000
    637       9.8451      0.00000
    638       9.8579      0.00000
    639       9.8687      0.00000
    640       9.8919      0.00000
    641       9.9333      0.00000
    642       9.9500      0.00000
    643       9.9646      0.00000
    644       9.9895      0.00000
    645      10.0179      0.00000
    646      10.0643      0.00000
    647      10.0696      0.00000
    648      10.0848      0.00000
    649      10.1113      0.00000
    650      10.1477      0.00000
    651      10.1950      0.00000
    652      10.1990      0.00000
    653      10.2194      0.00000
    654      10.2398      0.00000
    655      10.2608      0.00000
    656      10.2669      0.00000
    657      10.2795      0.00000
    658      10.3163      0.00000
    659      10.3297      0.00000
    660      10.3456      0.00000
    661      10.3614      0.00000
    662      10.3653      0.00000
    663      10.3764      0.00000
    664      10.4062      0.00000
    665      10.4214      0.00000
    666      10.4378      0.00000
    667      10.4828      0.00000
    668      10.5060      0.00000
    669      10.5174      0.00000
    670      10.5572      0.00000
    671      10.5628      0.00000
    672      10.5797      0.00000
    673      10.5938      0.00000
    674      10.6005      0.00000
    675      10.6211      0.00000
    676      10.6393      0.00000
    677      10.6663      0.00000
    678      10.6730      0.00000
    679      10.6890      0.00000
    680      10.7013      0.00000
    681      10.7276      0.00000
    682      10.7337      0.00000
    683      10.7475      0.00000
    684      10.7630      0.00000
    685      10.8057      0.00000
    686      10.8642      0.00000
    687      10.8883      0.00000
    688      10.8929      0.00000
    689      10.9027      0.00000
    690      10.9223      0.00000
    691      10.9470      0.00000
    692      10.9646      0.00000
    693      10.9805      0.00000
    694      11.0048      0.00000
    695      11.0432      0.00000
    696      11.0440      0.00000
    697      11.0486      0.00000
    698      11.0636      0.00000
    699      11.1485      0.00000
    700      11.1740      0.00000
    701      11.1792      0.00000
    702      11.1928      0.00000
    703      11.2181      0.00000
    704      11.2274      0.00000
    705      11.2459      0.00000
    706      11.2642      0.00000
    707      11.2760      0.00000
    708      11.3045      0.00000
    709      11.3526      0.00000
    710      11.3708      0.00000
    711      11.3942      0.00000
    712      11.4029      0.00000
    713      11.4121      0.00000
    714      11.4449      0.00000
    715      11.4543      0.00000
    716      11.4787      0.00000
    717      11.4935      0.00000
    718      11.5238      0.00000
    719      11.5308      0.00000
    720      11.5526      0.00000
    721      11.5648      0.00000
    722      11.6005      0.00000
    723      11.6131      0.00000
    724      11.6269      0.00000
    725      11.6343      0.00000
    726      11.6475      0.00000
    727      11.6641      0.00000
    728      11.6994      0.00000
    729      11.7459      0.00000
    730      11.7795      0.00000
    731      11.7946      0.00000
    732      11.8026      0.00000
    733      11.8335      0.00000
    734      11.8498      0.00000
    735      11.8683      0.00000
    736      11.8820      0.00000
    737      11.8926      0.00000
    738      11.9012      0.00000
    739      11.9062      0.00000
    740      11.9300      0.00000
    741      11.9353      0.00000
    742      11.9472      0.00000
    743      11.9624      0.00000
    744      11.9891      0.00000
    745      11.9997      0.00000
    746      12.0201      0.00000
    747      12.0284      0.00000
    748      12.0353      0.00000
    749      12.0450      0.00000
    750      12.0697      0.00000
    751      12.0701      0.00000
    752      12.0766      0.00000
    753      12.0837      0.00000
    754      12.1087      0.00000
    755      12.1312      0.00000
    756      12.1375      0.00000
    757      12.1641      0.00000
    758      12.1795      0.00000
    759      12.1901      0.00000
    760      12.2072      0.00000
    761      12.2175      0.00000
    762      12.2246      0.00000
    763      12.2272      0.00000
    764      12.2424      0.00000
    765      12.2682      0.00000
    766      12.2897      0.00000
    767      12.2975      0.00000
    768      12.3159      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
-14.279   0.001  -0.014 -13.309   0.001  -0.013  -0.001   0.001
  0.001 -14.301  -0.003   0.001 -13.330  -0.003  -0.001   0.001
 -0.014  -0.003 -14.305  -0.013  -0.003 -13.333   0.001  -0.002
-13.309   0.001  -0.013 -12.404   0.001  -0.012  -0.001   0.001
  0.001 -13.330  -0.003   0.001 -12.423  -0.002  -0.001   0.001
 -0.013  -0.003 -13.333  -0.012  -0.002 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.001  -0.002   0.001   0.001  -0.002  -3.606  13.705
 -0.002   0.000   0.003  -0.002   0.000   0.003   0.003  -0.007
  0.002   0.001   0.000   0.002   0.001   0.000  -0.000   0.000
 -0.002   0.002   0.002  -0.002   0.002   0.002   0.001  -0.003
  0.000  -0.002   0.003   0.000  -0.001   0.003   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.006
 pseudopotential strength for first ion, spin component:           2
-14.278   0.001  -0.014 -13.309   0.001  -0.013  -0.001   0.001
  0.001 -14.301  -0.003   0.001 -13.330  -0.003  -0.001   0.001
 -0.014  -0.003 -14.305  -0.013  -0.003 -13.333   0.001  -0.002
-13.309   0.001  -0.013 -12.404   0.001  -0.012  -0.001   0.001
  0.001 -13.330  -0.003   0.001 -12.423  -0.002  -0.001   0.001
 -0.013  -0.003 -13.333  -0.012  -0.002 -12.426   0.001  -0.002
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.001   0.001  -0.002   0.001   0.001  -0.002  -3.606  13.705
 -0.002   0.000   0.003  -0.002   0.000   0.003   0.003  -0.007
  0.002   0.001   0.000   0.002   0.001   0.000  -0.000   0.000
 -0.002   0.002   0.002  -0.002   0.002   0.002   0.001  -0.003
  0.000  -0.002   0.003   0.000  -0.001   0.003   0.001  -0.002
 -0.001   0.001  -0.003  -0.001   0.001  -0.003   0.002  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.841   0.108  -0.141  -0.849  -0.110   0.129  -0.031   0.000   0.010  -0.006   0.024  -0.003  -0.002
  0.108   2.533  -0.014  -0.110  -0.558   0.011  -0.035   0.000  -0.004   0.018  -0.002  -0.001  -0.002
 -0.141  -0.014   2.497   0.129   0.011  -0.526   0.035  -0.000  -0.029  -0.003  -0.012  -0.015   0.009
 -0.849  -0.110   0.129   0.867   0.112  -0.116   0.035   0.002  -0.008   0.005  -0.021   0.003   0.002
 -0.110  -0.558   0.011   0.112   0.595  -0.007   0.038   0.002   0.003  -0.017   0.001   0.002   0.001
  0.129   0.011  -0.526  -0.116  -0.007   0.567  -0.038  -0.002   0.025   0.003   0.010   0.012  -0.006
 -0.031  -0.035   0.035   0.035   0.038  -0.038   0.232   0.012  -0.009   0.009  -0.006  -0.000  -0.012
  0.000   0.000  -0.000   0.002   0.002  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.004  -0.029  -0.008   0.003   0.025  -0.009  -0.000   0.008   0.000   0.001  -0.002  -0.001
 -0.006   0.018  -0.003   0.005  -0.017   0.003   0.009   0.000   0.000   0.007  -0.001  -0.001  -0.004
  0.024  -0.002  -0.012  -0.021   0.001   0.010  -0.006  -0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.003  -0.001  -0.015   0.003   0.002   0.012  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
 -0.002  -0.002   0.009   0.002   0.001  -0.006  -0.012  -0.001  -0.001  -0.004   0.001  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.008   0.003   0.001  -0.008  -0.003  -0.001   0.003   0.000   0.000   0.001  -0.001   0.000  -0.001
  0.003   0.000   0.000  -0.003  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.008  -0.003  -0.001   0.008   0.003   0.001  -0.003  -0.000  -0.000  -0.001   0.001  -0.000   0.001
 -0.003  -0.000  -0.000   0.003   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -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
 -0.001  -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        0.032   6.032   0.031   6.095
    2        0.035   6.039   0.034   6.109
    3        0.035   6.038   0.034   6.107
    4        0.034   6.035   0.032   6.100
    5        0.032   6.032   0.031   6.095
    6        0.033   6.034   0.031   6.099
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.034   6.035   0.032   6.101
   10        0.032   6.032   0.031   6.095
   11        0.033   6.032   0.031   6.096
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.034   6.037   0.033   6.104
   15        0.033   6.034   0.032   6.100
   16        0.033   6.033   0.031   6.097
   17        0.426   0.474   0.000   0.901
   18        0.423   0.467   0.000   0.890
   19        0.422   0.466   0.000   0.889
   20        0.426   0.473   0.000   0.899
   21        0.424   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.890
   23        0.423   0.467   0.000   0.889
   24        0.423   0.467   0.000   0.890
   25        0.423   0.468   0.000   0.891
   26        0.422   0.467   0.000   0.889
   27        0.424   0.469   0.000   0.893
   28        0.423   0.466   0.000   0.889
   29        0.424   0.469   0.000   0.893
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.887
   32        0.665   1.028   0.000   1.692
   33        0.663   1.026   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.680
   36        0.663   1.024   0.000   1.687
   37        0.663   1.025   0.000   1.688
   38        0.663   1.025   0.000   1.688
   39        0.664   1.027   0.000   1.691
   40        0.665   1.032   0.000   1.697
   41        0.664   1.026   0.000   1.690
   42        0.663   1.025   0.000   1.688
   43        0.663   1.024   0.000   1.688
   44        0.669   1.036   0.000   1.704
   45        0.664   1.025   0.000   1.688
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.688
   48        0.670   1.038   0.000   1.707
   49        0.672   1.043   0.000   1.714
   50        0.665   1.026   0.000   1.691
   51        0.664   1.023   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.668   1.034   0.000   1.703
   54        0.665   1.026   0.000   1.691
   55        0.665   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.693
   57        0.665   1.025   0.000   1.691
   58        0.665   1.025   0.000   1.690
   59        0.665   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.025   0.000   1.690
   62        0.665   1.026   0.000   1.692
   63        0.665   1.025   0.000   1.690
   64        0.671   1.036   0.000   1.707
   65        0.669   1.030   0.000   1.699
   66        0.667   1.026   0.000   1.693
   67        0.666   1.023   0.000   1.689
   68        0.666   1.025   0.000   1.691
   69        0.667   1.025   0.000   1.692
   70        0.666   1.025   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.666   1.025   0.000   1.691
   73        0.667   1.025   0.000   1.692
   74        0.668   1.031   0.000   1.699
   75        0.666   1.025   0.000   1.692
   76        0.666   1.024   0.000   1.690
   77        0.666   1.023   0.000   1.689
   78        0.668   1.029   0.000   1.697
   79        0.667   1.025   0.000   1.692
   80        1.560   3.707   0.000   5.267
   81        1.557   3.698   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.556   3.697   0.000   5.253
   84        1.563   3.646   0.000   5.209
   85        1.557   3.698   0.000   5.255
   86        1.556   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.557   3.697   0.000   5.253
   91        1.556   3.695   0.000   5.251
   92        1.556   3.697   0.000   5.254
   93        1.557   3.698   0.000   5.255
   94        1.556   3.699   0.000   5.255
   95        1.557   3.699   0.000   5.256
   96        1.560   3.743   0.000   5.303
   97        1.560   3.733   0.000   5.294
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.729   0.000   5.286
  103        1.557   3.731   0.000   5.288
  104        1.558   3.730   0.000   5.287
  105        1.557   3.731   0.000   5.288
  106        1.558   3.730   0.000   5.288
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.728   0.000   5.285
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.559   3.708   0.000   5.267
  113        1.592   3.382   0.000   4.974
  114        1.557   3.701   0.000   5.258
  115        1.557   3.701   0.000   5.259
  116        1.557   3.702   0.000   5.260
  117        1.558   3.705   0.000   5.263
  118        1.557   3.701   0.000   5.258
  119        1.557   3.702   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.262
  123        1.557   3.705   0.000   5.262
  124        1.558   3.699   0.000   5.257
  125        1.557   3.702   0.000   5.259
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.259
  128        1.556   3.744   0.000   5.299
  129        1.555   3.743   0.000   5.298
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.302
  132        1.556   3.746   0.000   5.301
  133        1.556   3.746   0.000   5.302
  134        1.556   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.555   3.747   0.000   5.303
  138        1.557   3.754   0.000   5.311
  139        1.556   3.747   0.000   5.303
  140        1.556   3.745   0.000   5.301
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.566   3.632   0.000   5.198
  145        1.562   3.694   0.000   5.256
  146        1.559   3.688   0.000   5.247
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.560   3.688   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.560   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.247
  153        1.559   3.684   0.000   5.243
  154        1.560   3.685   0.000   5.245
  155        1.559   3.688   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.681   0.000   5.240
  158        1.559   3.686   0.000   5.245
  159        1.559   3.687   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.562   3.720   0.000   5.283
  162        1.561   3.723   0.000   5.285
  163        1.561   3.721   0.000   5.282
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.286
  168        1.561   3.726   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.286
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.722   0.000   5.283
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.252
  177        1.559   3.692   0.000   5.252
  178        1.568   3.603   0.000   5.171
  179        1.559   3.693   0.000   5.252
  180        1.559   3.694   0.000   5.253
  181        1.559   3.692   0.000   5.251
  182        1.560   3.695   0.000   5.255
  183        1.560   3.694   0.000   5.253
  184        1.560   3.694   0.000   5.254
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.560   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.694   0.000   5.253
  190        1.559   3.694   0.000   5.254
  191        1.559   3.696   0.000   5.255
  192        1.560   3.735   0.000   5.294
  193        1.559   3.731   0.000   5.291
  194        1.559   3.729   0.000   5.288
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.733   0.000   5.292
  200        1.560   3.736   0.000   5.296
  201        1.561   3.737   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.559   3.733   0.000   5.292
  204        1.559   3.734   0.000   5.293
  205        1.562   3.739   0.000   5.301
  206        1.559   3.734   0.000   5.293
  207        1.559   3.733   0.000   5.292
  208        0.444   0.674   5.799   6.917
--------------------------------------------------
tot        238.814 628.476   6.306 873.597



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.001
   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  -0.001
   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        0.002   0.004   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.002  -0.007   0.000  -0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.002   0.003   0.000   0.005
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.002   0.000   0.002
   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        0.008   0.131   0.000   0.139
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.006   0.000   0.006
   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   0.004   0.000   0.004
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.021   0.715   0.000   0.736
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  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   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.001   0.000   0.001
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  143       -0.000  -0.000   0.000  -0.000
  144        0.008   0.152   0.000   0.160
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.010   0.000   0.011
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.002   0.000   0.002
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.001   0.044   0.000   0.045
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.013   0.246   0.000   0.260
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.001   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  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.022   0.000   0.022
  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   0.002   0.000   0.003
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.016   0.059   4.156   4.231
--------------------------------------------------
tot          0.072   1.411   4.156   5.638

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    174.0917: real time    175.0391
    FORNL :  cpu time      8.6475: real time      8.6903
    STRESS:  cpu time     27.4537: real time     27.6644
    FORCOR:  cpu time      0.1906: real time      0.1914
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14541.10162-13271.57949-14588.13317   365.27067  -253.89476   973.08821
  Hartree  8688.95999  9782.22124  8632.23075   216.97580  -198.75979   744.83080
  E(xc)   -3261.28076 -3257.49493 -3260.13090    -1.16270    -0.03563    -0.03811
  Local   -9991.36290-12327.08504 -9864.70387  -573.29563   465.59585 -1714.07763
  n-local  -529.89124  -577.19314  -547.95223    16.49570     0.94032     1.75681
  augment   651.64551   657.28988   652.93095    -4.18346    -1.40437    -0.60897
  Kinetic 19624.37614 19626.76304 19625.46223   -16.53646    -3.71293    -5.49980
  Fock    -3085.10606 -3081.95170 -3085.39877    -0.41682    -0.37261     0.02813
  -------------------------------------------------------------------------------------
  Total     -46.54056   -51.80976   -38.47462     3.14710     8.35607    -0.52056
  in kB     -24.60324   -27.38875   -20.33925     1.66369     4.41736    -0.27519
  external pressure =      -24.11 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
 -----------------------------------------------------------------------------------------------
   0.104E+02 -.203E+01 0.148E+02   -.107E+02 0.229E+01 -.145E+02   0.221E+00 -.189E+00 -.198E+00
   0.256E+00 -.117E+02 0.395E+02   -.587E+00 0.115E+02 -.384E+02   0.246E+00 0.215E+00 -.786E+00
   0.958E+01 -.949E+01 0.376E+02   -.938E+01 0.831E+01 -.369E+02   -.153E+00 0.873E+00 -.484E+00
   0.545E+01 -.615E+01 0.285E+02   -.568E+01 0.581E+01 -.280E+02   0.165E+00 0.254E+00 -.387E+00
   0.230E+01 -.447E+01 0.265E+02   -.263E+01 0.430E+01 -.260E+02   0.243E+00 0.126E+00 -.356E+00
   0.811E+01 -.764E+01 0.239E+02   -.833E+01 0.741E+01 -.233E+02   0.166E+00 0.171E+00 -.447E+00
   -.397E+00 -.671E+01 0.295E+02   -.771E-01 0.627E+01 -.291E+02   0.351E+00 0.323E+00 -.335E+00
   0.409E+01 -.342E+01 0.225E+02   -.443E+01 0.312E+01 -.221E+02   0.250E+00 0.224E+00 -.303E+00
   -.286E+01 0.101E+02 -.292E+02   0.302E+01 -.966E+01 0.285E+02   -.123E+00 -.344E+00 0.482E+00
   -.204E+02 -.404E+01 -.176E+02   0.203E+02 0.411E+01 0.174E+02   0.908E-01 -.463E-01 0.178E+00
   -.236E+01 -.190E+01 -.277E+02   0.268E+01 0.182E+01 0.270E+02   -.242E+00 0.607E-01 0.502E+00
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   -.588E+00 0.728E+02 0.942E+02   0.591E-01 -.865E+02 -.114E+03   0.420E+00 0.111E+02 0.158E+02
   0.422E-01 0.754E+02 0.861E+02   -.216E+00 -.894E+02 -.105E+03   0.135E+00 0.114E+02 0.152E+02
   0.151E+02 0.803E+01 -.148E+03   -.206E+02 -.904E+01 0.174E+03   0.447E+01 0.811E+00 -.208E+02
   0.210E+01 -.286E+01 -.148E+03   -.190E+01 0.808E+01 0.172E+03   -.166E+00 -.426E+01 -.187E+02
   0.107E+02 0.142E+02 -.142E+03   -.162E+02 -.153E+02 0.167E+03   0.449E+01 0.933E+00 -.201E+02
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   0.119E+02 0.843E+01 -.148E+03   -.169E+02 -.912E+01 0.172E+03   0.409E+01 0.560E+00 -.200E+02
   0.102E+02 0.331E+01 -.149E+03   -.148E+02 -.345E+01 0.174E+03   0.375E+01 0.111E+00 -.203E+02
   0.101E+02 0.992E+01 -.142E+03   -.152E+02 -.108E+02 0.167E+03   0.409E+01 0.727E+00 -.199E+02
   0.137E+02 0.129E+02 -.148E+03   -.194E+02 -.140E+02 0.173E+03   0.461E+01 0.838E+00 -.203E+02
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   -.123E+02 -.540E+01 0.150E+03   0.178E+02 0.558E+01 -.175E+03   -.452E+01 -.133E+00 0.204E+02
   -.134E+02 -.989E+01 0.147E+03   0.187E+02 0.105E+02 -.172E+03   -.434E+01 -.530E+00 0.201E+02
   -.244E+02 -.194E+02 0.152E+03   0.290E+02 0.208E+02 -.177E+03   -.370E+01 -.118E+01 0.204E+02
   -.958E+01 -.803E+01 0.141E+03   0.143E+02 0.886E+01 -.166E+03   -.385E+01 -.662E+00 0.199E+02
   -.159E+02 -.646E+01 0.149E+03   0.216E+02 0.701E+01 -.174E+03   -.455E+01 -.441E+00 0.201E+02
   -.136E+02 -.852E+01 0.147E+03   0.190E+02 0.931E+01 -.172E+03   -.430E+01 -.634E+00 0.200E+02
   -.102E+03 0.409E+02 -.917E+01   0.122E+03 -.474E+02 0.129E+02   -.161E+02 0.527E+01 -.302E+01
   -.110E+03 0.397E+02 -.467E+01   0.130E+03 -.464E+02 0.810E+01   -.164E+02 0.547E+01 -.276E+01
   -.547E+02 0.122E+03 0.176E+02   0.719E+02 -.129E+03 -.886E+01   -.140E+02 0.559E+01 -.709E+01
   -.110E+03 0.464E+02 -.763E+01   0.129E+03 -.533E+02 0.113E+02   -.159E+02 0.564E+01 -.296E+01
   -.109E+03 0.413E+02 -.596E+01   0.129E+03 -.476E+02 0.949E+01   -.163E+02 0.513E+01 -.285E+01
   -.106E+03 0.402E+02 -.708E+01   0.126E+03 -.463E+02 0.102E+02   -.163E+02 0.502E+01 -.248E+01
   -.111E+03 0.436E+02 -.207E+01   0.132E+03 -.505E+02 0.552E+01   -.169E+02 0.561E+01 -.277E+01
   -.107E+03 0.461E+02 -.921E+01   0.127E+03 -.528E+02 0.126E+02   -.163E+02 0.550E+01 -.274E+01
   0.119E+03 -.435E+02 0.180E+02   -.140E+03 0.498E+02 -.214E+02   0.171E+02 -.511E+01 0.278E+01
   0.107E+03 -.400E+02 0.619E+01   -.128E+03 0.462E+02 -.100E+02   0.169E+02 -.510E+01 0.310E+01
   0.109E+03 -.416E+02 0.638E+01   -.129E+03 0.480E+02 -.973E+01   0.164E+02 -.523E+01 0.270E+01
   0.106E+03 -.427E+02 0.523E+01   -.127E+03 0.491E+02 -.886E+01   0.164E+02 -.521E+01 0.292E+01
   0.106E+03 -.428E+02 0.102E+02   -.126E+03 0.495E+02 -.138E+02   0.162E+02 -.542E+01 0.288E+01
   0.998E+02 -.340E+02 0.577E+01   -.119E+03 0.401E+02 -.995E+01   0.155E+02 -.498E+01 0.338E+01
   0.105E+03 -.420E+02 0.597E+01   -.125E+03 0.486E+02 -.931E+01   0.161E+02 -.537E+01 0.269E+01
   0.108E+03 -.418E+02 0.528E+01   -.128E+03 0.487E+02 -.876E+01   0.158E+02 -.560E+01 0.281E+01
   -.731E+02 -.513E+02 0.739E+02   0.866E+02 0.568E+02 -.886E+02   -.110E+02 -.447E+01 0.119E+02
   -.712E+02 -.498E+02 0.747E+02   0.850E+02 0.560E+02 -.883E+02   -.111E+02 -.509E+01 0.110E+02
   -.732E+02 -.387E+02 0.751E+02   0.872E+02 0.458E+02 -.890E+02   -.113E+02 -.576E+01 0.113E+02
   -.762E+02 -.478E+02 0.792E+02   0.898E+02 0.550E+02 -.931E+02   -.110E+02 -.580E+01 0.112E+02
   -.742E+02 -.533E+02 0.717E+02   0.877E+02 0.600E+02 -.845E+02   -.109E+02 -.542E+01 0.104E+02
   -.733E+02 -.495E+02 0.728E+02   0.872E+02 0.562E+02 -.861E+02   -.113E+02 -.549E+01 0.108E+02
   -.721E+02 -.459E+02 0.730E+02   0.857E+02 0.532E+02 -.859E+02   -.110E+02 -.584E+01 0.105E+02
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   0.757E+02 0.489E+02 -.733E+02   -.897E+02 -.555E+02 0.868E+02   0.114E+02 0.536E+01 -.109E+02
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   0.750E+02 0.484E+02 -.735E+02   -.891E+02 -.554E+02 0.870E+02   0.114E+02 0.565E+01 -.109E+02
   0.737E+02 0.517E+02 -.761E+02   -.875E+02 -.587E+02 0.896E+02   0.112E+02 0.562E+01 -.109E+02
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   0.709E+02 0.475E+02 -.716E+02   -.844E+02 -.545E+02 0.849E+02   0.110E+02 0.565E+01 -.108E+02
   0.724E+02 0.504E+02 -.758E+02   -.861E+02 -.574E+02 0.895E+02   0.111E+02 0.561E+01 -.111E+02
   -.379E+02 -.308E+02 -.207E+02   0.387E+02 0.293E+02 0.172E+02   -.807E+00 0.143E+01 0.349E+01
 -----------------------------------------------------------------------------------------------
   -.302E+01 -.837E+01 0.276E+01   0.874E-12 0.355E-13 -.167E-12   0.314E+01 0.662E+01 -.205E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.64600      2.77985      4.87215         0.001476      0.000818     -0.000505
      1.62046     -1.02073     11.96284         0.001087      0.000026      0.000090
      1.88176     10.05170      5.00676        -0.000863      0.002339     -0.000789
     -0.17341      6.49778     11.86756        -0.000220      0.000830     -0.000685
     10.91812      2.66017      4.96789        -0.000522      0.000057      0.000151
      8.95253     -0.99954     11.87407        -0.000233      0.000299     -0.000335
      9.08292     10.11833      4.98193        -0.000238      0.000263     -0.000244
      7.13199      6.50694     11.84568         0.000075     -0.000118      0.000860
     -0.08258      1.26205      1.86046         0.000443      0.001366     -0.000265
     -2.16181     -2.51214      8.85073        -0.003687     -0.000208      0.000230
     -1.86706      8.70067      1.87892         0.000029      0.000704      0.000393
     -3.85000      5.08809      8.78837        -0.000626      0.000001      0.000882
      7.30816      1.24821      1.89292         0.000072     -0.000450     -0.000919
      5.44390     -2.52551      8.93094        -0.000758      0.000446      0.000680
      5.47589      8.73926      1.89138        -0.000602      0.000145      0.000300
      3.49945      5.11934      8.79224         0.000600      0.001115      0.000354
      1.87644     -5.25641     12.33922         0.001694     -0.004152     -0.000077
      2.03143      5.95101      5.46692        -0.001107     -0.000910      0.000069
      0.05628      2.29350     12.34028         0.000859     -0.002409      0.000114
     11.14475     -1.58580      5.45817        -0.001923      0.004432     -0.001600
      9.18302     -5.24326     12.34224         0.001615      0.001642     -0.000512
      9.36233      5.93779      5.46579        -0.000731      0.000073      0.000410
      7.37899      2.27891     12.33725        -0.000829     -0.000051     -0.002548
     -0.29997      5.45001      1.41288         0.001413      0.002326     -0.000047
     -2.27237      1.80865      8.29584        -0.002829     -0.001853      0.001543
     -2.11463     12.98463      1.40851         0.000071     -0.004037      0.002680
     -4.09343      9.28224      8.29779        -0.000679     -0.004191     -0.006230
      7.02099      5.44267      1.43032        -0.000751      0.001103      0.001015
      5.05812      1.79569      8.29854         0.001023     -0.001830      0.001794
      5.21735     12.96352      1.41687        -0.000653      0.001557     -0.000634
      3.24619      9.30899      8.29188         0.000751      0.000313     -0.000006
      3.82725      5.41872      1.16655         0.000313      0.001838     -0.000813
      1.86068      1.79951      8.01998        -0.002358     -0.003510      0.001184
      2.01847     12.90831      1.17248        -0.000568     -0.000464     -0.000994
      0.03993      9.28610      8.03137         0.002228     -0.002042     -0.002823
     11.15645      5.38955      1.17433         0.000728      0.001320      0.000485
      9.19322      1.74914      8.07328         0.000846      0.002110      0.000438
      9.34098     12.90750      1.17801        -0.000144      0.001822      0.000804
      7.36769      9.24654      8.06240         0.000007      0.001906     -0.000065
     -0.34285     -1.52035      5.69389        -0.000259     -0.003046      0.001636
     -2.27363     -5.15978     12.55176        -0.000708      0.000186     -0.000953
     -2.09419      5.98258      5.70875        -0.000857     -0.000205      0.000323
     -4.07717      2.33730     12.57606         0.000661     -0.002085     -0.001523
      7.13920     -1.53235      5.73778        -0.006757      0.000849      0.002063
      5.06095     -5.18180     12.58118        -0.001452     -0.000103     -0.000741
      5.23025      5.98340      5.71763         0.000239     -0.000541     -0.000857
      3.24623      2.34070     12.58491         0.001573     -0.001610     -0.001888
      3.78649      2.46501      1.02266         0.002091      0.001948     -0.004006
      1.61036     -1.23347      8.08428         0.000815      0.000638     -0.003907
      1.96448      9.93028      1.07016         0.000115     -0.000866     -0.001095
     -0.01676      6.30335      7.95502        -0.000372     -0.001082     -0.000541
     11.11024      2.40449      1.07675         0.000637      0.000378      0.000378
      9.16840     -1.23172      7.99518         0.000054     -0.000456      0.001333
      9.30642      9.91922      1.07273        -0.000797     -0.000917      0.000241
      7.31548      6.27077      7.95934        -0.000953     -0.000129      0.001585
     -0.23261      1.46686      5.79187        -0.003720     -0.002275      0.001030
     -2.22150     -2.18371     12.67322         0.000349      0.000388     -0.001148
     -2.04384      8.95711      5.80155         0.000658     -0.000732     -0.000723
     -4.03128      5.31940     12.68646        -0.003292     -0.000277     -0.000773
      7.10005      1.44690      5.82041         0.000829     -0.000064     -0.000076
      5.09553     -2.19699     12.69224        -0.000116      0.000727     -0.000224
      5.28965      8.96504      5.80406         0.001145     -0.001617      0.002996
      3.29103      5.32520     12.68350        -0.001354     -0.002146      0.001471
      3.61868     -0.14136      2.64846        -0.001853      0.001706      0.003489
      1.62000     -3.88347      9.63740        -0.000142      0.002503      0.002523
      1.82347      7.32612      2.73740         0.001052      0.001491     -0.000630
     -0.14698      3.69072      9.61676        -0.003068      0.000859      0.000797
     10.94806     -0.20508      2.74427        -0.002198     -0.000409     -0.000061
      8.99045     -3.85921      9.63208        -0.001578     -0.002602     -0.000106
      9.16145      7.31165      2.74520        -0.000388     -0.001113      0.000671
      7.18849      3.66425      9.63153        -0.000139     -0.000591      0.000447
     -0.09202      4.07289      4.13486         0.000352      0.001968     -0.002924
     -2.06690      0.42675     11.00855         0.000423      0.000545     -0.002676
     -1.97084     11.56266      4.15436        -0.004640     -0.002756     -0.000970
     -3.87776      7.92663     11.01770         0.000507      0.002605      0.000317
      7.22536      4.06082      4.15007         0.001550     -0.000685     -0.000421
      5.23096      0.41439     11.01190         0.001126     -0.000379     -0.000326
      5.46863     11.56402      4.12528         0.000208     -0.000089      0.001041
      3.45414      7.93165     11.01243         0.001697     -0.000510     -0.001535
     -1.84804     -1.96530      5.84939        -0.002210      0.002073      0.006692
     -3.79330     -5.61563     12.70472         0.000052     -0.000612     -0.001444
     -3.62087      5.54543      5.84447        -0.000198     -0.004172      0.001488
     -5.60127      1.88340     12.70454        -0.000292      0.000827     -0.001201
      5.61830     -2.02073      5.90504        -0.005437      0.003471      0.001164
      3.54034     -5.64452     12.72105        -0.001479      0.000643     -0.001600
      3.69853      5.55553      5.84953         0.000241     -0.001767     -0.000182
      1.72024      1.89937     12.73142         0.000776      0.003753      0.001040
      5.35696      5.85242      1.03904         0.000666      0.000723     -0.001110
      3.39239      2.19117      7.89440        -0.000690     -0.000630      0.000158
      3.54290     13.35449      1.05770        -0.000249      0.002889     -0.002794
      1.57383      9.71526      7.91954         0.002012      0.000316      0.002722
     12.68206      5.83415      1.02968         0.001104      0.000509      0.000081
     10.71387      2.19856      7.91093         0.000875     -0.002202      0.002315
     10.86783     13.35261      1.04385         0.000609      0.001212     -0.000176
      8.89539      9.67817      7.91498        -0.000667      0.002431     -0.000877
      3.92941      1.39629      2.23083         0.002324      0.001426     -0.002584
      1.79751     -2.27059      9.27199         0.001133      0.004021      0.002154
      2.08675      8.89269      2.31460         0.000470      0.000807     -0.000281
      0.11735      5.25774      9.19383        -0.000599      0.000127     -0.000594
     11.22142      1.35908      2.31600        -0.000339     -0.001473     -0.000179
      9.27768     -2.28947      9.22218        -0.000806     -0.000895      0.002877
      9.42422      8.87664      2.31342         0.001483     -0.000976      0.001422
      7.44788      5.22696      9.19590        -0.001400     -0.001327      0.000331
     -0.35054      2.49982      4.55139         0.002886      0.002370      0.001859
     -2.34420     -1.13562     11.43892        -0.001056      0.001976     -0.000568
     -2.20800     10.00063      4.55712         0.004804      0.000678      0.004110
     -4.16642      6.37075     11.45767        -0.000234      0.001754      0.000035
      6.97033      2.49203      4.58464         0.001415     -0.000978     -0.001942
      4.97014     -1.15093     11.45180        -0.000071      0.000768     -0.000090
      5.17954     10.00490      4.55867         0.001455     -0.002616      0.000472
      3.17562      6.36948     11.44249        -0.000484     -0.000059      0.002663
      5.05454      2.39881      0.08106         0.002562      0.002248     -0.003979
      2.95046     -1.40603      7.06715        -0.005410      0.003388      0.005362
      3.22242      9.86250      0.10608        -0.001135      0.004112     -0.002470
      1.24259      6.23770      6.99183         0.002214     -0.007027      0.003024
     12.37372      2.31586      0.12089         0.001265      0.000186      0.000330
     10.40310     -1.32570      7.00914        -0.001958     -0.001788     -0.001301
     10.57124      9.83666      0.11760         0.000200     -0.000244     -0.000096
      8.57094      6.20783      6.99300        -0.001143      0.002198      0.000739
     -1.47406      1.53902      6.76997        -0.004149      0.002829      0.001243
     -3.47402     -2.11294     13.64309         0.000180     -0.001278     -0.000564
     -3.28964      9.03618      6.77567         0.003921     -0.001941     -0.000718
     -5.28547      5.38546     13.65563        -0.001104      0.000250      0.002288
      5.82487      1.48542      6.76641        -0.000876     -0.000771     -0.001460
      3.83627     -2.12624     13.65413         0.000194     -0.002419      0.001545
      4.01597      9.05066      6.74992        -0.000036     -0.001969      0.001280
      2.02448      5.40478     13.63695        -0.000421      0.000534      0.002093
      4.83092     -1.09322      2.13332        -0.000711      0.000080      0.000854
      2.87005     -4.66133      8.94433         0.002436      0.000656     -0.000757
      3.05416      6.46336      2.11023         0.000519      0.001668     -0.000850
      1.08297      2.81859      8.97552         0.001047      0.003108      0.001198
     12.17593     -1.08866      2.13769        -0.001742     -0.000368      0.002146
     10.22306     -4.72884      9.01757        -0.000069      0.001230     -0.000538
     10.38949      6.43614      2.12609        -0.000152     -0.000025      0.001312
      8.42422      2.79180      9.02510        -0.000093      0.001541     -0.000343
     -1.32435      4.93100      4.76464        -0.002808     -0.001721     -0.001114
     -3.29319      1.30492     11.62280         0.002544      0.000296     -0.000718
     -3.17481     12.44651      4.77757         0.002726      0.000963     -0.000286
     -5.09749      8.82974     11.61086        -0.001007      0.000391     -0.001311
      5.98532      4.91894      4.77337         0.001608     -0.000883     -0.000048
      4.00373      1.29231     11.62449         0.000519     -0.002179     -0.000166
      4.27570     12.46429      4.77355        -0.001418      0.001064      0.001997
      2.23509      8.82246     11.62361         0.001765      0.001222     -0.000335
      3.68993     -0.10648      4.26301        -0.000054     -0.001785      0.003058
      1.75327     -3.93081     11.21963         0.001020      0.001165      0.004809
      1.91392      7.27674      4.33648         0.001122     -0.000258     -0.001074
     -0.05140      3.62402     11.21138         0.004138     -0.000294      0.001082
     11.01610     -0.25109      4.34479        -0.001452      0.001588     -0.000866
      9.04512     -3.90684     11.22848         0.001286     -0.000528     -0.000929
      9.24429      7.26993      4.34402         0.000699     -0.000251      0.000194
      7.25451      3.62234     11.22919        -0.000263      0.000779      0.000036
     -0.17079      4.12119      2.53774        -0.000461     -0.000245     -0.003531
     -2.13602      0.46945      9.40819         0.001051      0.004655     -0.000235
     -1.95219     11.68038      2.56977         0.001443      0.001631      0.001418
     -3.94824      7.95617      9.41817         0.000326      0.000251      0.000392
      7.13243      4.10723      2.55197         0.002136      0.001908     -0.000028
      5.13481      0.44583      9.40839         0.001652     -0.000994      0.001065
      5.36107     11.62384      2.53137        -0.002746     -0.000581     -0.000674
      3.37250      7.97990      9.41238         0.001262     -0.000021     -0.002134
      3.66575      3.91133      1.75308        -0.000160      0.001904     -0.002386
      1.72316      0.26326      8.60936        -0.000760     -0.003443      0.002058
      1.84835     11.40312      1.75859        -0.000544     -0.001288      0.001071
     -0.14152      7.78490      8.62619         0.000414     -0.001312      0.000897
     11.00406      3.87898      1.75626        -0.000604      0.001091      0.000628
      9.06178      0.24067      8.67106        -0.001892      0.001565     -0.000545
      9.19635     11.39403      1.75309         0.000778     -0.000011      0.001454
      7.19656      7.74188      8.64659        -0.001237      0.001477     -0.002184
     -0.12334     -0.02093      5.13081         0.006588     -0.003578      0.002048
     -2.12394     -3.64876     11.96645         0.000848      0.000319     -0.000936
     -1.92584      7.48997      5.11786         0.000183      0.000313      0.000875
     -3.91769      3.84997     12.00152        -0.002067     -0.000933     -0.000259
      7.23026     -0.02923      5.13842        -0.001050     -0.000099     -0.000471
      5.20216     -3.66792     11.99756         0.002318      0.000241      0.000567
      5.40288      7.48924      5.13140         0.002997     -0.000249     -0.002002
      3.40437      3.85062     12.00395         0.001150     -0.001408      0.000259
      1.31193      4.53784      4.73613        -0.000258      0.000808     -0.000811
     -0.65616      0.88275     11.59968        -0.002634      0.002526      0.000045
     -0.58436     12.02515      4.85787        -0.007767      0.000845     -0.000769
     -2.46818      8.37883     11.61670         0.000299      0.002073     -0.000191
      8.63082      4.53107      4.73647         0.001345      0.000146     -0.001067
      6.64206      0.88354     11.58761        -0.000066     -0.002165      0.003111
      6.87602     12.02069      4.71783         0.002281     -0.001527      0.000971
      4.86442      8.38632     11.60260         0.002071     -0.001284      0.000555
      2.20409     -0.61712      2.10387        -0.000932      0.000295     -0.000266
      0.22088     -4.34155      9.04001        -0.001208      0.002424     -0.001467
      0.41585      6.85922      2.15178         0.000539      0.003135     -0.000486
     -1.54872      3.21810      9.02496        -0.000005     -0.002949     -0.002697
      9.54090     -0.66446      2.14931        -0.000630     -0.001774     -0.000672
      7.58861     -4.31714      9.01666        -0.000442     -0.003686      0.001083
      7.75238      6.84556      2.16005        -0.000257     -0.000217      0.000556
      5.78809      3.19169      9.02730         0.001577     -0.001733      0.000313
      1.17838      1.76506      6.55107         0.002279     -0.007652     -0.003565
     -0.81854     -1.87650     13.44096         0.002018     -0.001900     -0.001685
     -0.63640      9.30276      6.54593        -0.003656     -0.002363      0.001556
     -2.63275      5.64282     13.45445        -0.001150      0.001419     -0.002414
      8.48543      1.76117      6.60532         0.001863     -0.000374     -0.000077
      6.49534     -1.88724     13.45643         0.000691     -0.001551      0.000304
      6.67501      9.28472      6.58899         0.002974      0.000661     -0.001214
      4.68423      5.63926     13.46071        -0.000768     -0.000748      0.000565
      2.38898      2.14183      0.26695        -0.000004      0.001842     -0.001041
      0.33914     -1.56386      7.19207         0.000950      0.001956     -0.003145
      0.56774      9.61141      0.30150        -0.000588      0.002490     -0.000608
     -1.41039      5.97160      7.18731        -0.001117     -0.002991      0.000995
      9.71390      2.10048      0.30047        -0.000149      0.000201     -0.000727
      7.77324     -1.54233      7.22602        -0.000537     -0.001754      0.000301
      7.91111      9.60748      0.29875        -0.002020      0.000088      0.000614
      5.91396      5.95372      7.19538        -0.000382     -0.000996      0.000298
      3.96029     -1.52950      5.33908         0.005553      0.000593     -0.004970
 -----------------------------------------------------------------------------------
    total drift:                               -0.003751      0.004752      0.001277


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.41942391 eV

  energy  without entropy=    -2095.41942391  energy(sigma->0) =    -2095.41942391



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


    POTLOK:  cpu time      0.3138: real time      0.3149


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


 writing wavefunctions
     LOOP+:  cpu time    669.4278: real time    683.6031
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.032   0.031   6.095
    2        0.035   6.039   0.034   6.109
    3        0.035   6.038   0.034   6.107
    4        0.034   6.035   0.032   6.100
    5        0.032   6.032   0.031   6.095
    6        0.033   6.034   0.031   6.099
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.097
    9        0.034   6.035   0.032   6.101
   10        0.032   6.032   0.031   6.095
   11        0.033   6.032   0.031   6.096
   12        0.033   6.034   0.031   6.098
   13        0.033   6.034   0.031   6.098
   14        0.034   6.037   0.033   6.104
   15        0.033   6.034   0.032   6.100
   16        0.033   6.033   0.031   6.097
   17        0.426   0.474   0.000   0.901
   18        0.423   0.467   0.000   0.890
   19        0.422   0.466   0.000   0.889
   20        0.426   0.473   0.000   0.899
   21        0.424   0.469   0.000   0.893
   22        0.423   0.467   0.000   0.890
   23        0.423   0.467   0.000   0.889
   24        0.423   0.467   0.000   0.890
   25        0.423   0.468   0.000   0.891
   26        0.422   0.467   0.000   0.889
   27        0.424   0.469   0.000   0.893
   28        0.423   0.466   0.000   0.889
   29        0.424   0.469   0.000   0.893
   30        0.422   0.466   0.000   0.888
   31        0.422   0.465   0.000   0.887
   32        0.665   1.028   0.000   1.692
   33        0.663   1.026   0.000   1.689
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.680
   36        0.663   1.024   0.000   1.687
   37        0.663   1.025   0.000   1.688
   38        0.663   1.025   0.000   1.688
   39        0.664   1.027   0.000   1.691
   40        0.665   1.032   0.000   1.697
   41        0.664   1.026   0.000   1.690
   42        0.663   1.025   0.000   1.688
   43        0.663   1.024   0.000   1.688
   44        0.669   1.036   0.000   1.704
   45        0.664   1.025   0.000   1.688
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.688
   48        0.670   1.038   0.000   1.707
   49        0.672   1.043   0.000   1.714
   50        0.665   1.026   0.000   1.691
   51        0.664   1.023   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.668   1.034   0.000   1.703
   54        0.665   1.026   0.000   1.691
   55        0.665   1.027   0.000   1.692
   56        0.666   1.028   0.000   1.693
   57        0.665   1.025   0.000   1.691
   58        0.665   1.025   0.000   1.690
   59        0.665   1.027   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.025   0.000   1.690
   62        0.665   1.026   0.000   1.692
   63        0.665   1.025   0.000   1.690
   64        0.671   1.036   0.000   1.707
   65        0.669   1.030   0.000   1.699
   66        0.667   1.026   0.000   1.693
   67        0.666   1.023   0.000   1.689
   68        0.666   1.025   0.000   1.691
   69        0.667   1.025   0.000   1.692
   70        0.666   1.025   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.666   1.025   0.000   1.691
   73        0.667   1.025   0.000   1.692
   74        0.668   1.031   0.000   1.699
   75        0.666   1.025   0.000   1.692
   76        0.666   1.024   0.000   1.690
   77        0.666   1.023   0.000   1.689
   78        0.668   1.029   0.000   1.697
   79        0.667   1.025   0.000   1.692
   80        1.560   3.707   0.000   5.267
   81        1.557   3.698   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.556   3.697   0.000   5.253
   84        1.563   3.646   0.000   5.209
   85        1.557   3.698   0.000   5.255
   86        1.556   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.697   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.557   3.697   0.000   5.253
   91        1.556   3.695   0.000   5.251
   92        1.556   3.697   0.000   5.254
   93        1.557   3.698   0.000   5.255
   94        1.556   3.699   0.000   5.255
   95        1.557   3.699   0.000   5.256
   96        1.560   3.743   0.000   5.303
   97        1.560   3.733   0.000   5.294
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.729   0.000   5.286
  103        1.557   3.731   0.000   5.288
  104        1.558   3.730   0.000   5.287
  105        1.557   3.731   0.000   5.288
  106        1.558   3.730   0.000   5.288
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.728   0.000   5.285
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.559   3.708   0.000   5.267
  113        1.592   3.382   0.000   4.974
  114        1.557   3.701   0.000   5.258
  115        1.557   3.701   0.000   5.259
  116        1.557   3.702   0.000   5.260
  117        1.558   3.705   0.000   5.263
  118        1.557   3.701   0.000   5.258
  119        1.557   3.702   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.262
  123        1.557   3.705   0.000   5.262
  124        1.558   3.699   0.000   5.257
  125        1.557   3.702   0.000   5.259
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.259
  128        1.556   3.744   0.000   5.299
  129        1.555   3.743   0.000   5.298
  130        1.556   3.749   0.000   5.305
  131        1.555   3.746   0.000   5.302
  132        1.556   3.746   0.000   5.301
  133        1.556   3.746   0.000   5.302
  134        1.556   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.555   3.747   0.000   5.303
  138        1.557   3.754   0.000   5.311
  139        1.556   3.747   0.000   5.303
  140        1.556   3.745   0.000   5.301
  141        1.556   3.746   0.000   5.302
  142        1.557   3.752   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.566   3.632   0.000   5.198
  145        1.562   3.694   0.000   5.256
  146        1.559   3.688   0.000   5.247
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.560   3.688   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.560   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.247
  153        1.559   3.684   0.000   5.243
  154        1.560   3.685   0.000   5.245
  155        1.559   3.688   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.681   0.000   5.240
  158        1.559   3.686   0.000   5.245
  159        1.559   3.687   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.562   3.720   0.000   5.283
  162        1.561   3.723   0.000   5.285
  163        1.561   3.721   0.000   5.282
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.286
  168        1.561   3.726   0.000   5.287
  169        1.561   3.722   0.000   5.283
  170        1.561   3.724   0.000   5.286
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.722   0.000   5.283
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.252
  177        1.559   3.692   0.000   5.252
  178        1.568   3.603   0.000   5.171
  179        1.559   3.693   0.000   5.252
  180        1.559   3.694   0.000   5.253
  181        1.559   3.692   0.000   5.251
  182        1.560   3.695   0.000   5.255
  183        1.560   3.694   0.000   5.253
  184        1.560   3.694   0.000   5.254
  185        1.560   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.560   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.694   0.000   5.253
  190        1.559   3.694   0.000   5.254
  191        1.559   3.696   0.000   5.255
  192        1.560   3.735   0.000   5.294
  193        1.559   3.731   0.000   5.291
  194        1.559   3.729   0.000   5.288
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.733   0.000   5.292
  200        1.560   3.736   0.000   5.296
  201        1.561   3.737   0.000   5.298
  202        1.559   3.732   0.000   5.291
  203        1.559   3.733   0.000   5.292
  204        1.559   3.734   0.000   5.293
  205        1.562   3.739   0.000   5.301
  206        1.559   3.734   0.000   5.293
  207        1.559   3.733   0.000   5.292
  208        0.444   0.674   5.799   6.917
--------------------------------------------------
tot        238.814 628.476   6.306 873.597



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.001
   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  -0.001
   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        0.002   0.004   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.002  -0.007   0.000  -0.010
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.002   0.003   0.000   0.005
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.002   0.000   0.002
   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        0.008   0.131   0.000   0.139
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.006   0.000   0.006
   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   0.004   0.000   0.004
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.021   0.715   0.000   0.736
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.001   0.000   0.001
  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   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.001   0.000   0.001
  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   0.003   0.000   0.003
  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   0.002   0.000   0.002
  143       -0.000  -0.000   0.000  -0.000
  144        0.008   0.152   0.000   0.160
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.010   0.000   0.011
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.002   0.000   0.002
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.001   0.044   0.000   0.045
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.013   0.246   0.000   0.260
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.001   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  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.022   0.000   0.022
  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   0.002   0.000   0.003
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.016   0.059   4.156   4.231
--------------------------------------------------
tot          0.072   1.411   4.156   5.638


 total amount of memory used by VASP MPI-rank0  1186736. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      77237. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      696.861
                            User time (sec):      672.749
                          System time (sec):       24.111
                         Elapsed time (sec):      724.557
  
                   Maximum memory used (kb):     1919640.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1278031
                          Major page faults:           31
                 Voluntary context switches:       101602
