 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.10.27  08:13:28
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   96 groups


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


 INCAR:
   AEXX = 0.385000
   ENCUT = 520.000000
   HFSCREEN = 0.200000
   NELECT = 1124.000000
   SIGMA = 0.050000
   EDIFF = 1.00e-06
   ALGO = All
   PREC = Normal
   PRECFOCK = Fast
   IBRION = -1
   ICHARG = 1
   ISIF = 2
   ISMEAR = 0
   ISPIN = 2
   ISTART = 1
   ISYM = 0
   KPAR = 1
   LORBIT = 11
   NELM = 100
   NSW = 0
   NUPDOWN = 4
   MAGMOM = 86*0.0000 1*-1.0000 120*0.0000 1*5.0000
   LCHARG = .TRUE.
   LHFCALC = .TRUE.
   LWAVE = .TRUE.
   LREAL = .FALSE.

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

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

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

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

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

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

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

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

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

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

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

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

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


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



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


 ion  position               nearest neighbor table
   1  0.429  0.351  0.360- 144 2.89 176 2.97  96 3.00  89 3.02  86 3.04 192 3.06 124 3.09 140 3.34
                           108 3.40 160 3.43  64 3.62  33 3.68  18 3.68  29 3.74  60 3.80  46 3.80
   2  0.425  0.336  0.865- 145 2.76  97 2.83  88 2.91 193 2.92 125 2.97 177 3.13  87 3.31 109 3.40
                            65 3.46 141 3.49  32 3.54 161 3.57  28 3.65  61 3.72  49 3.88  57 3.99
   3  0.431  0.853  0.363- 178 2.91  91 2.95  84 2.96 146 2.97  98 2.99 194 3.03 126 3.06 110 3.42
                           142 3.42 162 3.46  35 3.62  66 3.63 208 3.66  31 3.69  62 3.78  44 3.81
   4  0.430  0.855  0.860- 179 2.91  85 2.96  99 2.96 147 2.98  90 3.02 195 3.07 127 3.11 143 3.30
                           111 3.38 163 3.43  17 3.60  67 3.64  34 3.68  45 3.74  30 3.77  63 3.79
   5  0.930  0.352  0.362- 100 2.96 180 2.97 148 2.97  93 2.98  82 3.03 120 3.05 196 3.06 136 3.33
                           104 3.41 164 3.46  68 3.61  37 3.66  22 3.67  25 3.70  56 3.78  42 3.79
   6  0.930  0.349  0.862- 149 2.92 101 2.95  92 2.96 121 3.03 197 3.04  83 3.06 181 3.07 137 3.37
                           105 3.41 165 3.46  69 3.59  36 3.64  24 3.69  23 3.72  57 3.75  43 3.82
   7  0.932  0.853  0.365- 182 2.93  95 2.96 150 2.97 102 2.99  80 3.02 122 3.04 198 3.05 106 3.32
                           138 3.37 166 3.50  70 3.64  39 3.65  20 3.66  27 3.68  58 3.73  40 3.80
   8  0.932  0.853  0.860- 103 2.97 183 2.98 151 2.99  94 3.00  81 3.01 123 3.09 199 3.10 139 3.29
                           107 3.34 167 3.38  71 3.63  21 3.67  38 3.70  26 3.73  41 3.75  59 3.77
   9  0.070  0.149  0.138- 104 2.96 152 2.97 184 2.98  81 3.00  94 3.04 200 3.04 116 3.06 132 3.31
                           100 3.42 168 3.46  72 3.61  41 3.66  26 3.69  21 3.72  38 3.78  52 3.78
  10  0.069  0.145  0.637- 185 2.96  80 2.98 105 2.99 153 3.01  95 3.01 117 3.02 201 3.03 133 3.33
                           101 3.36 169 3.44  73 3.63  40 3.65  27 3.66  20 3.70  53 3.73  39 3.77
  11  0.070  0.647  0.141- 186 2.94 106 2.94 154 2.98  92 3.00  83 3.02 202 3.10 118 3.11 134 3.30
                           170 3.39 102 3.41  74 3.59  24 3.64  43 3.69  23 3.75  36 3.77  54 3.78
  12  0.069  0.649  0.637- 155 2.93  82 2.97 107 2.98 187 2.99  93 3.01 119 3.04 203 3.05 135 3.36
                           103 3.38 171 3.47  75 3.61  42 3.65  25 3.68  22 3.69  55 3.75  37 3.79
  13  0.571  0.149  0.140- 156 2.96 108 2.97 188 2.98  85 3.00  90 3.04 204 3.05 112 3.12 128 3.32
                            96 3.38 172 3.44  76 3.61  45 3.67  30 3.69  17 3.74  34 3.79  48 3.81
  14  0.570  0.146  0.636-  84 2.92 189 2.95 113 2.98 157 2.98  91 3.00 109 3.02 205 3.08 129 3.30
                           173 3.48  97 3.52  77 3.62  31 3.63  44 3.65 208 3.68  35 3.77  49 3.82
  15  0.570  0.645  0.164- 110 2.79 190 2.89  88 2.93 174 3.03 130 3.09 158 3.11  98 3.27 114 3.29
                            87 3.39 206 3.39  28 3.58  78 3.60  62 3.60  32 3.64  66 3.77  50 3.86
  16  0.570  0.650  0.635-  86 2.93 159 2.94 207 3.00 191 3.00 111 3.00 115 3.04  89 3.07 131 3.34
                            99 3.41 175 3.48  46 3.60  79 3.62  18 3.67  29 3.71  51 3.78  33 3.82
  17  0.391  0.086  0.897- 112 1.74 145 1.74 179 1.74  85 1.75  65 3.07  75 3.12  45 3.20  48 3.23
                             4 3.60  13 3.74   2 4.02
  18  0.391  0.588  0.397- 115 1.74 176 1.74 146 1.75  86 1.76  66 3.05  72 3.13  46 3.21  51 3.24
                            16 3.67   1 3.68   3 4.25
  19  0.379  0.590  0.894- 114 1.71 147 1.71 177 1.71  87 1.95  67 3.03  73 3.05  50 3.18   2 4.01
                            15 4.17   4 4.26
  20  0.893  0.087  0.397- 117 1.74 148 1.75 182 1.75  80 1.75  68 3.06  78 3.11  40 3.20  53 3.24
                             7 3.66  10 3.70   5 4.27
  21  0.891  0.088  0.897- 116 1.74 183 1.75 149 1.75  81 1.75  69 3.05  79 3.12  41 3.20  52 3.24
                             8 3.67   9 3.72   6 4.21
  22  0.891  0.588  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.05  76 3.13  42 3.20  55 3.24
                             5 3.67  12 3.69   7 4.25
  23  0.892  0.588  0.898- 151 1.74 118 1.74 181 1.75  83 1.76  71 3.05  77 3.17  43 3.20  54 3.26
                             6 3.72  11 3.75   8 4.29
  24  0.109  0.412  0.102- 152 1.74 121 1.74 186 1.75  92 1.76  72 3.06  66 3.13  36 3.21  57 3.24
                            11 3.64   6 3.69   9 4.26
  25  0.108  0.413  0.602- 120 1.74 187 1.75 153 1.75  93 1.75  73 3.06  67 3.14  37 3.19  56 3.24
                            12 3.68   5 3.70  10 4.31
  26  0.108  0.911  0.102- 123 1.74 184 1.74 154 1.75  94 1.75  74 3.06  64 3.14  38 3.19  59 3.24
                             9 3.69   8 3.73  11 4.30
  27  0.108  0.911  0.603- 122 1.74 185 1.74 155 1.74  95 1.75  75 3.05  65 3.13  39 3.20  58 3.24
                            10 3.66   7 3.68  12 4.21
  28  0.609  0.412  0.104- 125 1.74 156 1.74 190 1.75  88 1.76  76 3.05  70 3.13  32 3.21  61 3.24
                            15 3.58   2 3.65  13 4.26
  29  0.608  0.412  0.603- 124 1.74 191 1.74  89 1.75 157 1.75  77 3.06  71 3.13  33 3.21  60 3.24
                            16 3.71   1 3.74  14 4.27
  30  0.609  0.911  0.103- 188 1.74 158 1.75 127 1.75  90 1.75  78 3.04  68 3.14  34 3.21  63 3.23
                            13 3.69   4 3.77
  31  0.608  0.913  0.603- 126 1.74 189 1.75 159 1.75  91 1.76  79 3.05  69 3.13  35 3.21  62 3.23
                            14 3.63   3 3.69  16 4.22
  32  0.382  0.400  0.085-  88 1.60 130 1.61 160 1.62 193 1.63  48 2.97  57 3.08  28 3.21   2 3.54
                            15 3.64
  33  0.383  0.401  0.586-  89 1.59 131 1.61 192 1.63 161 1.63  49 2.98  56 3.08  29 3.21   1 3.68
                            16 3.82
  34  0.383  0.900  0.085-  90 1.59 128 1.61 162 1.63 195 1.63  50 2.98  59 3.08  30 3.21   4 3.68
                            13 3.79
  35  0.382  0.901  0.583-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.98  58 3.08  31 3.21   3 3.62
                            14 3.77
  36  0.883  0.401  0.085-  92 1.60 134 1.61 164 1.62 197 1.63  52 2.99  61 3.07  24 3.21   6 3.64
                            11 3.77
  37  0.884  0.401  0.586-  93 1.60 135 1.61 165 1.63 196 1.63  53 2.99  60 3.08  25 3.19   5 3.66
                            12 3.79
  38  0.884  0.902  0.085-  94 1.59 132 1.60 166 1.63 199 1.63  54 2.99  63 3.08  26 3.19   8 3.70
                             9 3.78
  39  0.883  0.900  0.587-  95 1.59 133 1.61 167 1.63 198 1.63  55 2.98  62 3.08  27 3.20   7 3.65
                            10 3.77
  40  0.119  0.101  0.415-  80 1.59 138 1.61 168 1.62 201 1.63  56 2.98  49 3.09  20 3.20  10 3.65
                             7 3.80
  41  0.116  0.099  0.913-  81 1.59 139 1.61 200 1.63 169 1.63  57 2.98  48 3.07  21 3.20   9 3.66
                             8 3.75
  42  0.116  0.599  0.414-  82 1.59 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.20  12 3.65
                             5 3.79
  43  0.117  0.599  0.915-  83 1.60 137 1.61 171 1.62 202 1.63  59 2.98  50 3.09  23 3.20  11 3.69
                             6 3.82
  44  0.622  0.100  0.415-  84 1.59 142 1.61 205 1.62 172 1.63  60 2.99  53 3.07  14 3.65   3 3.81

  45  0.617  0.100  0.915-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.98  52 3.08  17 3.20  13 3.67
                             4 3.74
  46  0.617  0.600  0.415-  86 1.59 140 1.61 207 1.63 174 1.63  62 2.98  55 3.08  18 3.21  16 3.60
                             1 3.80  15 4.27
  47  0.628  0.604  0.914- 141 1.58 175 1.59 206 1.59  87 1.73  63 2.96  54 3.03  77 3.14  15 4.16
                             2 4.16
  48  0.327  0.199  0.076- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.97  41 3.07  64 3.09  17 3.23
                            13 3.81   1 3.92   9 4.10
  49  0.327  0.202  0.583- 113 1.59 201 1.62  97 1.62 161 1.63  33 2.98  65 3.08  40 3.09  14 3.82
                             2 3.88  10 4.06
  50  0.329  0.699  0.079- 114 1.61  98 1.62 162 1.62 202 1.62  34 2.98  43 3.09  66 3.10  19 3.18
                            15 3.86   3 3.91  11 4.12
  51  0.327  0.700  0.577- 115 1.59 203 1.62 163 1.63  99 1.63  35 2.98  42 3.08  67 3.09  18 3.24
                            16 3.78   4 3.90  12 4.11
  52  0.828  0.199  0.078- 116 1.59 100 1.62 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.24
                             9 3.78   5 3.91  13 4.10
  53  0.832  0.199  0.579- 117 1.59 205 1.62 101 1.63 165 1.63  37 2.99  44 3.07  69 3.10  20 3.24
                            10 3.73   6 3.91  14 4.14
  54  0.831  0.701  0.081- 118 1.58 102 1.61 166 1.62 206 1.65  38 2.99  47 3.03  70 3.11  23 3.26
                            11 3.78   7 3.92
  55  0.828  0.698  0.578- 119 1.59 103 1.62 167 1.63 207 1.63  39 2.98  46 3.08  71 3.11  22 3.24
                            12 3.75   8 3.88  16 4.07
  56  0.172  0.302  0.422- 120 1.59 104 1.62 168 1.63 192 1.63  40 2.98  33 3.08  72 3.10  25 3.24
                             5 3.78   9 3.91   1 4.09
  57  0.172  0.301  0.921- 121 1.59 169 1.62 105 1.63 193 1.63  41 2.98  32 3.08  73 3.10  24 3.24
                             6 3.75  10 3.93   2 3.99
  58  0.170  0.801  0.421- 122 1.59 106 1.63 194 1.63 170 1.63  42 2.98  35 3.08  74 3.09  27 3.24
                             7 3.73  11 3.87   3 4.12
  59  0.172  0.801  0.922- 123 1.58 107 1.62 195 1.63 171 1.63  43 2.98  34 3.08  75 3.10  26 3.24
                             8 3.77  12 3.93   4 4.12
  60  0.673  0.302  0.423- 124 1.59 108 1.63 196 1.63 172 1.63  44 2.99  37 3.08  76 3.10  29 3.24
                             1 3.80  13 3.90   5 4.10
  61  0.672  0.302  0.923- 125 1.59 173 1.62 197 1.62 109 1.63  45 2.98  36 3.07  77 3.10  28 3.24
                             2 3.72  14 3.96   6 4.11
  62  0.673  0.803  0.423- 126 1.58 198 1.62 110 1.63 174 1.63  46 2.98  39 3.08  78 3.11  31 3.23
                            15 3.60   3 3.78   7 4.10
  63  0.673  0.805  0.922- 127 1.58 111 1.61 199 1.62 175 1.65  47 2.96  38 3.08  79 3.09  30 3.23
                             4 3.79  16 3.96   8 4.14
  64  0.322  0.083  0.196- 184 1.59 144 1.60 128 1.63  96 1.64  48 3.09 208 3.12  26 3.14   1 3.62
                            13 3.97   9 4.03
  65  0.321  0.083  0.699- 185 1.59 145 1.60 129 1.63  97 1.64  17 3.07  49 3.08  27 3.13   2 3.46
                            10 4.02  14 4.03
  66  0.322  0.584  0.199- 186 1.59 146 1.60 130 1.63  98 1.65  18 3.05  50 3.10  24 3.13   3 3.63
                            15 3.77  11 4.02
  67  0.322  0.585  0.697- 187 1.59 147 1.61 131 1.62  99 1.64  19 3.03  51 3.09  25 3.14   4 3.64
                            16 4.00  12 4.05
  68  0.823  0.084  0.199- 188 1.60 148 1.60 132 1.63 100 1.64  20 3.06  52 3.10  30 3.14   5 3.61
                             9 4.00  13 4.03
  69  0.823  0.084  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.59
                            10 3.98  14 4.04
  70  0.822  0.584  0.200- 150 1.60 190 1.60 134 1.63 102 1.65  22 3.05  54 3.11  28 3.13   7 3.64
                            11 3.98  15 3.99
  71  0.822  0.583  0.700- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.11  29 3.13   8 3.63
                            12 3.99  16 4.07
  72  0.178  0.417  0.300- 176 1.60 152 1.60 136 1.63 104 1.64  24 3.06  56 3.10  18 3.13   9 3.61
                             5 4.00   1 4.03
  73  0.176  0.415  0.799- 153 1.59 177 1.61 137 1.63 105 1.64  19 3.05  25 3.06  57 3.10  10 3.63
                             6 4.00   2 4.13
  74  0.174  0.914  0.299- 178 1.60 154 1.60 138 1.63 106 1.64  26 3.06  58 3.09  11 3.59   7 3.96
                             3 4.07
  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 3.12  12 3.61
                             8 3.93   4 4.01
  76  0.677  0.417  0.301- 180 1.59 156 1.60 140 1.63 108 1.64  28 3.05  60 3.10  22 3.13  13 3.61
                             1 3.98   5 4.04
  77  0.676  0.415  0.800- 181 1.59 157 1.59 109 1.63 141 1.67  29 3.06  61 3.10  47 3.14  23 3.17
                            14 3.62   6 4.08   2 4.11
  78  0.681  0.916  0.300- 182 1.59 158 1.60 142 1.62 110 1.65  30 3.04  20 3.11  62 3.11  15 3.60
                             7 4.02   3 4.04
  79  0.677  0.918  0.800- 183 1.59 159 1.60 143 1.63 111 1.65  31 3.05  63 3.09  21 3.12  16 3.62
                             4 3.97   8 4.07
  80  0.011  0.075  0.424-  40 1.59  20 1.75  10 2.98   7 3.02
  81  0.009  0.075  0.923-  41 1.59  21 1.75   9 3.00   8 3.01
  82  0.009  0.575  0.424-  42 1.59  22 1.75  12 2.97   5 3.03
  83  0.010  0.574  0.925-  43 1.60  23 1.76  11 3.02   6 3.06
  84  0.516  0.071  0.427-  44 1.59 208 1.87  14 2.92   3 2.96
  85  0.509  0.074  0.925-  45 1.60  17 1.75   4 2.96  13 3.00
  86  0.510  0.576  0.425-  46 1.59  18 1.76  16 2.93   1 3.04
  87  0.511  0.578  0.924-  47 1.73  19 1.95   2 3.31  15 3.39
  88  0.490  0.425  0.076-  32 1.60  28 1.76   2 2.91  15 2.93
  89  0.490  0.425  0.576-  33 1.59  29 1.75   1 3.02  16 3.07
  90  0.491  0.924  0.075-  34 1.59  30 1.75   4 3.02  13 3.04
  91  0.490  0.925  0.574-  35 1.60  31 1.76   3 2.95  14 3.00
  92  0.990  0.425  0.075-  36 1.60  24 1.76   6 2.96  11 3.00
  93  0.991  0.427  0.576-  37 1.60  25 1.75   5 2.98  12 3.01
  94  0.990  0.925  0.074-  38 1.59  26 1.75   8 3.00   9 3.04
  95  0.990  0.924  0.576-  39 1.59  27 1.75   7 2.96  10 3.01
  96  0.353  0.171  0.164-  48 1.62  64 1.64   1 3.00  13 3.38
  97  0.350  0.177  0.674-  49 1.62  65 1.64   2 2.83  14 3.52
  98  0.356  0.672  0.168-  50 1.62  66 1.65   3 2.99  15 3.27
  99  0.354  0.675  0.667-  51 1.63  67 1.64   4 2.96  16 3.41
 100  0.853  0.173  0.169-  52 1.62  68 1.64   5 2.96   9 3.42
 101  0.857  0.173  0.669-  53 1.63  69 1.65   6 2.95  10 3.36
 102  0.853  0.673  0.169-  54 1.61  70 1.65   7 2.99  11 3.41
 103  0.853  0.671  0.668-  55 1.62  71 1.64   8 2.97  12 3.38
 104  0.147  0.327  0.331-  56 1.62  72 1.64   9 2.96   5 3.41
 105  0.147  0.327  0.831-  57 1.63  73 1.64  10 2.99   6 3.41
 106  0.141  0.826  0.331-  58 1.63  74 1.64  11 2.94   7 3.32
 107  0.145  0.827  0.832-  59 1.62  75 1.64  12 2.98   8 3.34
 108  0.646  0.328  0.333-  60 1.63  76 1.64  13 2.97   1 3.40
 109  0.644  0.328  0.833-  61 1.63  77 1.63  14 3.02   2 3.40
 110  0.648  0.828  0.333-  62 1.63  78 1.65  15 2.79   3 3.42
 111  0.645  0.829  0.832-  63 1.61  79 1.65  16 3.00   4 3.38
 112  0.385  0.161  0.006-  48 1.58  17 1.74  13 3.12
 113  0.389  0.163  0.518-  49 1.59 208 1.85  14 2.98
 114  0.388  0.661  0.009-  50 1.61  19 1.71  15 3.29
 115  0.385  0.661  0.508-  51 1.59  18 1.74  16 3.04
 116  0.885  0.159  0.009-  52 1.59  21 1.74   9 3.06
 117  0.889  0.158  0.509-  53 1.59  20 1.74  10 3.02
 118  0.885  0.660  0.009-  54 1.58  23 1.74  11 3.11
 119  0.885  0.659  0.508-  55 1.59  22 1.74  12 3.04
 120  0.114  0.341  0.491-  56 1.59  25 1.74   5 3.05
 121  0.115  0.341  0.991-  57 1.59  24 1.74   6 3.03
 122  0.114  0.839  0.492-  58 1.59  27 1.74   7 3.04
 123  0.114  0.838  0.992-  59 1.58  26 1.74   8 3.09
 124  0.615  0.341  0.492-  60 1.59  29 1.74   1 3.09
 125  0.614  0.341  0.992-  61 1.59  28 1.74   2 2.97
 126  0.614  0.841  0.492-  62 1.58  31 1.74   3 3.06
 127  0.613  0.837  0.991-  63 1.58  30 1.75   4 3.11
 128  0.375  0.003  0.154-  34 1.61  64 1.63  13 3.32
 129  0.374  0.005  0.651-  35 1.61  65 1.63  14 3.30
 130  0.375  0.504  0.154-  32 1.61  66 1.63  15 3.09
 131  0.376  0.506  0.655-  33 1.61  67 1.62  16 3.34
 132  0.876  0.005  0.154-  38 1.60  68 1.63   9 3.31
 133  0.875  0.003  0.656-  39 1.61  69 1.63  10 3.33
 134  0.874  0.504  0.154-  36 1.61  70 1.63  11 3.30
 135  0.874  0.503  0.656-  37 1.61  71 1.63  12 3.36
 136  0.125  0.496  0.346-  42 1.61  72 1.63   5 3.33
 137  0.127  0.497  0.846-  43 1.61  73 1.63   6 3.37
 138  0.129  0.998  0.347-  40 1.61  74 1.63   7 3.37
 139  0.126  0.996  0.845-  41 1.61  75 1.63   8 3.29
 140  0.625  0.497  0.346-  46 1.61  76 1.63   1 3.34
 141  0.620  0.495  0.844-  47 1.58  77 1.67   2 3.49
 142  0.632  0.998  0.345-  44 1.61  78 1.62   3 3.42
 143  0.625  0.997  0.845-  45 1.61  79 1.63   4 3.30
 144  0.372  0.141  0.313-  64 1.60 208 1.85   1 2.89
 145  0.372  0.134  0.815-  65 1.60  17 1.74   2 2.76
 146  0.373  0.637  0.315-  66 1.60  18 1.75   3 2.97
 147  0.373  0.639  0.814-  67 1.61  19 1.71   4 2.98
 148  0.872  0.136  0.316-  68 1.60  20 1.75   5 2.97
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.92
 150  0.872  0.637  0.316-  70 1.60  22 1.75   7 2.97
 151  0.873  0.637  0.816-  71 1.60  23 1.74   8 2.99
 152  0.128  0.364  0.184-  72 1.60  24 1.74   9 2.97
 153  0.127  0.363  0.683-  73 1.59  25 1.75  10 3.01
 154  0.123  0.861  0.183-  74 1.60  26 1.75  11 2.98
 155  0.127  0.862  0.685-  75 1.60  27 1.74  12 2.93
 156  0.627  0.363  0.185-  76 1.60  28 1.74  13 2.96
 157  0.626  0.363  0.684-  77 1.59  29 1.75  14 2.98
 158  0.629  0.861  0.184-  78 1.60  30 1.75  15 3.11
 159  0.627  0.864  0.684-  79 1.60  31 1.75  16 2.94
 160  0.363  0.321  0.127-  32 1.62  48 1.63   1 3.43
 161  0.363  0.324  0.631-  33 1.63  49 1.63   2 3.57
 162  0.364  0.821  0.128-  50 1.62  34 1.63   3 3.46
 163  0.363  0.822  0.627-  51 1.63  35 1.63   4 3.43
 164  0.863  0.321  0.127-  36 1.62  52 1.63   5 3.46
 165  0.868  0.321  0.629-  37 1.63  53 1.63   6 3.46
 166  0.864  0.822  0.128-  54 1.62  38 1.63   7 3.50
 167  0.864  0.820  0.629-  39 1.63  55 1.63   8 3.38
 168  0.138  0.180  0.373-  40 1.62  56 1.63   9 3.46
 169  0.136  0.179  0.871-  57 1.62  41 1.63  10 3.44
 170  0.135  0.679  0.371-  42 1.63  58 1.63  11 3.39
 171  0.137  0.679  0.872-  43 1.62  59 1.63  12 3.47
 172  0.637  0.180  0.373-  44 1.63  60 1.63  13 3.44
 173  0.635  0.180  0.873-  61 1.62  45 1.63  14 3.48
 174  0.636  0.680  0.372-  46 1.63  62 1.63  15 3.03
 175  0.638  0.681  0.871-  47 1.59  63 1.65  16 3.48
 176  0.298  0.469  0.343-  72 1.60  18 1.74   1 2.97
 177  0.298  0.468  0.842-  73 1.61  19 1.71   2 3.13
 178  0.295  0.960  0.339-  74 1.60 208 1.85   3 2.91
 179  0.298  0.967  0.845-  75 1.60  17 1.74   4 2.91
 180  0.798  0.468  0.344-  76 1.59  22 1.74   5 2.97
 181  0.795  0.471  0.846-  77 1.59  23 1.75   6 3.07
 182  0.802  0.966  0.342-  78 1.59  20 1.75   7 2.93
 183  0.798  0.968  0.843-  79 1.59  21 1.75   8 2.98
 184  0.201  0.030  0.154-  64 1.59  26 1.74   9 2.98
 185  0.201  0.030  0.656-  65 1.59  27 1.74  10 2.96
 186  0.202  0.532  0.155-  66 1.59  24 1.75  11 2.94
 187  0.203  0.532  0.656-  67 1.59  25 1.75  12 2.99
 188  0.702  0.030  0.155-  68 1.60  30 1.74  13 2.98
 189  0.702  0.032  0.656-  69 1.60  31 1.75  14 2.95
 190  0.702  0.532  0.157-  70 1.60  28 1.75  15 2.89
 191  0.702  0.532  0.658-  71 1.60  29 1.74  16 3.00
 192  0.295  0.351  0.479-  33 1.63  56 1.63   1 3.06
 193  0.295  0.350  0.978-  57 1.63  32 1.63   2 2.92
 194  0.293  0.850  0.476-  58 1.63  35 1.63   3 3.03
 195  0.295  0.849  0.978-  59 1.63  34 1.63   4 3.07
 196  0.795  0.350  0.479-  60 1.63  37 1.63   5 3.06
 197  0.794  0.350  0.978-  61 1.62  36 1.63   6 3.04
 198  0.795  0.849  0.480-  62 1.62  39 1.63   7 3.05
 199  0.794  0.851  0.978-  63 1.62  38 1.63   8 3.10
 200  0.205  0.151  0.021-  48 1.62  41 1.63   9 3.04
 201  0.206  0.152  0.523-  49 1.62  40 1.63  10 3.03
 202  0.207  0.649  0.021-  50 1.62  43 1.63  11 3.10
 203  0.205  0.651  0.521-  51 1.62  42 1.63  12 3.05
 204  0.705  0.150  0.022-  52 1.63  45 1.63  13 3.05
 205  0.710  0.151  0.523-  53 1.62  44 1.62  14 3.08
 206  0.706  0.652  0.022-  47 1.59  54 1.65  15 3.39
 207  0.705  0.651  0.522-  55 1.63  46 1.63  16 3.00
 208  0.393  0.088  0.398- 144 1.85 178 1.85 113 1.85  84 1.87  64 3.12   3 3.66  14 3.68   1 4.28



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


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

                                     Primitive cell                                     

  volume of cell :    3030.7490

  direct lattice vectors                    reciprocal lattice vectors
    14.650582128  0.000000000  0.000000000     0.068256673  0.016349602  0.028368171
    -3.601724369 15.036557489  0.000000000    -0.000000000  0.066504584  0.035297931
    -3.968784925 -7.302042003 13.757726235     0.000000000 -0.000000000  0.072686430

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430

  position of ions in fractional coordinates (direct lattice)
     0.429104950  0.351386155  0.360192283
     0.424901980  0.335778278  0.865162731
     0.430678058  0.852562218  0.362781233
     0.430069519  0.854795623  0.859716854
     0.929953369  0.351671815  0.361657005
     0.930053465  0.348961010  0.862273258
     0.932298430  0.852672986  0.364981948
     0.932198331  0.852751529  0.859518921
     0.070433626  0.148977071  0.138128201
     0.068979542  0.145485726  0.636786834
     0.070438718  0.647216069  0.140854308
     0.068541194  0.648717259  0.636951514
     0.570574321  0.148564334  0.139962594
     0.569802869  0.146343768  0.636007214
     0.569938811  0.645441849  0.163554250
     0.569934222  0.650049875  0.634877441
     0.390762476  0.085823816  0.896795962
     0.391157714  0.588473901  0.396875039
     0.379068634  0.589964765  0.893516984
     0.892893441  0.086783454  0.396621748
     0.890906878  0.087848904  0.897144820
     0.891170377  0.587652228  0.397284558
     0.892054335  0.588405140  0.897688139
     0.108515110  0.412439753  0.102488128
     0.108443265  0.412687932  0.601791151
     0.107914422  0.911398541  0.102196417
     0.107987264  0.910514164  0.603255535
     0.608810387  0.412101804  0.103841616
     0.608255155  0.412224668  0.602753860
     0.608929407  0.911172869  0.103325423
     0.608240915  0.913210442  0.602600243
     0.382479053  0.400328582  0.085292112
     0.382846116  0.401484320  0.585961796
     0.383147334  0.900375332  0.085024652
     0.381786426  0.901200496  0.583352533
     0.882699175  0.400506195  0.085078956
     0.883838861  0.400539684  0.586014034
     0.883805958  0.902003147  0.085410667
     0.883220771  0.899962326  0.587056872
     0.118698405  0.100749117  0.415170120
     0.116345796  0.099430490  0.913415346
     0.116478520  0.599287949  0.414050369
     0.117159668  0.599228403  0.914566940
     0.622465034  0.099563686  0.415295800
     0.616817133  0.100028804  0.915119996
     0.617059682  0.600160564  0.414616580
     0.628405602  0.603940890  0.913564500
     0.326856351  0.198570311  0.076039303
     0.327206987  0.201941729  0.583257385
     0.328747160  0.699256066  0.079135303
     0.327323668  0.700125781  0.577112137
     0.827612163  0.198563017  0.078396957
     0.832231583  0.198645252  0.579122559
     0.830753717  0.701111416  0.080832035
     0.827659616  0.697991229  0.578419638
     0.172464377  0.302230663  0.421516563
     0.171915361  0.301383698  0.921329848
     0.170417278  0.800580713  0.421124630
     0.172115176  0.800908066  0.921907451
     0.672580916  0.301791141  0.422645684
     0.671804128  0.301846824  0.922566520
     0.673038078  0.802517150  0.423158372
     0.672886829  0.804899582  0.922134106
     0.321534505  0.083392014  0.196337051
     0.320697365  0.082822201  0.698996297
     0.322326217  0.583552616  0.199126640
     0.322301561  0.584820920  0.696882431
     0.822717647  0.083849978  0.199493694
     0.822940177  0.083633025  0.699778165
     0.822283644  0.583540687  0.199796128
     0.822255944  0.583040902  0.699855434
     0.177626826  0.416730283  0.300314368
     0.176255638  0.414955431  0.798932419
     0.174449198  0.913710328  0.299122461
     0.177119416  0.915635471  0.800914991
     0.677477888  0.416620253  0.301320999
     0.675501582  0.414581764  0.799766183
     0.681082518  0.915786179  0.300030134
     0.677202863  0.917675195  0.800013835
     0.010913218  0.074595663  0.423910438
     0.008901699  0.074829753  0.923340093
     0.009195298  0.574911134  0.424435222
     0.009666430  0.574407676  0.924694120
     0.516346511  0.070815094  0.427148006
     0.509311964  0.074244685  0.925029994
     0.509523823  0.576111181  0.424518326
     0.511364979  0.577562029  0.924134531
     0.490438892  0.425178027  0.075754828
     0.490304766  0.424812779  0.576028538
     0.490808181  0.923851788  0.075352962
     0.489730715  0.925253919  0.574135683
     0.990218977  0.425114335  0.075031886
     0.991098309  0.426771972  0.575643205
     0.990192328  0.924706958  0.073671136
     0.990338874  0.924053113  0.576424094
     0.353411276  0.171128189  0.164352358
     0.350060707  0.176645803  0.673701630
     0.355792406  0.672341896  0.167848260
     0.354007870  0.674559803  0.667493411
     0.853371222  0.173375702  0.168842466
     0.857057974  0.172535407  0.669041108
     0.853325355  0.673302264  0.168990461
     0.853375439  0.671178599  0.667766333
     0.146773719  0.327391903  0.331103131
     0.146736122  0.327086860  0.831035837
     0.140610628  0.825738867  0.330905014
     0.144809174  0.827059644  0.832372952
     0.646135634  0.328089885  0.332940630
     0.644033935  0.327805396  0.832504683
     0.648096718  0.828467324  0.333105915
     0.644893809  0.829093981  0.831935070
     0.384690860  0.161196924  0.006243730
     0.388900549  0.162766887  0.518119070
     0.387759071  0.660735299  0.008988525
     0.385326029  0.661048920  0.507875303
     0.885137014  0.159052156  0.008714611
     0.889107967  0.158494647  0.509052130
     0.884808592  0.659912459  0.008593399
     0.885055096  0.659291571  0.508442219
     0.114306809  0.341423969  0.490641518
     0.114534852  0.341196808  0.990918286
     0.113814565  0.838762041  0.492087313
     0.114469465  0.838454133  0.991839810
     0.614789582  0.340566623  0.492269437
     0.614133950  0.341227492  0.992127978
     0.614293675  0.840661641  0.491698214
     0.612961547  0.837194382  0.991018483
     0.374595565  0.003439340  0.153790990
     0.373664491  0.005304336  0.651051459
     0.375253933  0.504304950  0.154158176
     0.376452090  0.506343642  0.654925479
     0.876088742  0.005210694  0.154372383
     0.874719868  0.003010178  0.655988458
     0.874003966  0.503905651  0.153623569
     0.873987463  0.502589953  0.655664963
     0.125104171  0.496045280  0.345543521
     0.126914066  0.496630361  0.845706242
     0.128733641  0.998366347  0.346875995
     0.125503146  0.996350443  0.845142825
     0.625429383  0.497022807  0.345558103
     0.619751433  0.494731221  0.844096145
     0.632244713  0.998472233  0.344504173
     0.625364682  0.997437952  0.845280422
     0.371954040  0.141144448  0.312651024
     0.371945750  0.133833435  0.814914377
     0.372802019  0.637204584  0.315041224
     0.372639099  0.638722475  0.814080849
     0.872132443  0.136221758  0.315571634
     0.871864510  0.137375658  0.816098507
     0.872418146  0.636741059  0.315714400
     0.872722511  0.637045458  0.816219317
     0.127675555  0.363825391  0.184089923
     0.127467283  0.363392908  0.683310721
     0.122868059  0.861468125  0.183158932
     0.127297975  0.861672788  0.684785316
     0.627046404  0.363079184  0.185032759
     0.625905061  0.362903937  0.684452461
     0.629067222  0.860948492  0.183772254
     0.626609742  0.863893655  0.683993256
     0.362906515  0.320798182  0.127433686
     0.362505589  0.323954853  0.630713092
     0.364256975  0.820605081  0.127697574
     0.362579081  0.822121110  0.626665036
     0.863367575  0.320664074  0.127198754
     0.868107427  0.320735561  0.628737668
     0.864347130  0.822125551  0.127988345
     0.864218324  0.820132733  0.629410046
     0.137505782  0.180377179  0.372650159
     0.135784390  0.179470280  0.871209283
     0.135304531  0.678524582  0.370996760
     0.136828780  0.678704221  0.872130291
     0.636844829  0.179816760  0.372988921
     0.635269052  0.180051689  0.872891872
     0.635861516  0.679827675  0.371594140
     0.638112107  0.681214199  0.870601660
     0.298030723  0.469064653  0.343443826
     0.297959921  0.467981592  0.842408714
     0.295303876  0.959960533  0.339498801
     0.297722372  0.966579313  0.844524175
     0.797777574  0.468297544  0.343793893
     0.794882844  0.471172797  0.845967718
     0.801567248  0.965824151  0.342430060
     0.797554358  0.968273828  0.843365419
     0.201437285  0.030374106  0.154179687
     0.200646982  0.030108322  0.656293618
     0.202047815  0.532019718  0.155253589
     0.202501163  0.532173680  0.655835982
     0.702389900  0.030010708  0.154994298
     0.702336072  0.032369272  0.655871589
     0.701615786  0.532118129  0.156748162
     0.701756980  0.531797369  0.657943763
     0.294715100  0.351212847  0.478835931
     0.294575072  0.349979966  0.977502155
     0.293056986  0.849517599  0.475911560
     0.294669548  0.848844033  0.977539101
     0.794877341  0.349774311  0.479027015
     0.794115374  0.350275970  0.977616051
     0.794940540  0.849322671  0.479593271
     0.794386987  0.851216028  0.978323772
     0.204579740  0.150912024  0.020865967
     0.205672295  0.152331603  0.523435414
     0.206985017  0.649198413  0.021238377
     0.205091218  0.650794867  0.521479585
     0.705195378  0.150465081  0.022309020
     0.710443928  0.151213188  0.522576787
     0.706469502  0.652103702  0.022305569
     0.705244033  0.650965015  0.522059774
     0.392583613  0.088060050  0.397990188

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

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



 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.068256673  0.016349602  0.028368171     1.000000000  0.000000000 -0.000000000
    -0.000000000  0.066504584  0.035297931     0.000000000  1.000000000  0.000000000
     0.000000000 -0.000000000  0.072686430     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.075703607  0.075291458  0.072686430

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    768
   number of dos      NEDOS =    301   number of ions     NIONS =    208
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 680400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18786
   dimension x,y,z NGX =    84 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  180 NGZF=  180
   support grid    NGXF=   168 NGYF=  180 NGZF=  180
   ions per type =              16  15  48 128   1
   NGX,Y,Z   is equivalent  to a cutoff of   9.53,  9.68,  9.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.06, 19.35, 18.62 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   K Al Si  O Fe                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  27.24 28.75 29.89*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.491E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  39.10 26.98 28.09 16.00 55.85
  Ionic Valenz
   ZVAL   =   7.00  3.00  4.00  6.00  8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =    1124.0000    total number of electrons
   NUPDOWN=       4.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

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

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


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

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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



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

  length of vectors


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

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

 position of ions in fractional coordinates (direct lattice) 
   0.42910495  0.35138616  0.36019228
   0.42490198  0.33577828  0.86516273
   0.43067806  0.85256222  0.36278123
   0.43006952  0.85479562  0.85971685
   0.92995337  0.35167181  0.36165700
   0.93005346  0.34896101  0.86227326
   0.93229843  0.85267299  0.36498195
   0.93219833  0.85275153  0.85951892
   0.07043363  0.14897707  0.13812820
   0.06897954  0.14548573  0.63678683
   0.07043872  0.64721607  0.14085431
   0.06854119  0.64871726  0.63695151
   0.57057432  0.14856433  0.13996259
   0.56980287  0.14634377  0.63600721
   0.56993881  0.64544185  0.16355425
   0.56993422  0.65004987  0.63487744
   0.39076248  0.08582382  0.89679596
   0.39115771  0.58847390  0.39687504
   0.37906863  0.58996476  0.89351698
   0.89289344  0.08678345  0.39662175
   0.89090688  0.08784890  0.89714482
   0.89117038  0.58765223  0.39728456
   0.89205434  0.58840514  0.89768814
   0.10851511  0.41243975  0.10248813
   0.10844326  0.41268793  0.60179115
   0.10791442  0.91139854  0.10219642
   0.10798726  0.91051416  0.60325554
   0.60881039  0.41210180  0.10384162
   0.60825516  0.41222467  0.60275386
   0.60892941  0.91117287  0.10332542
   0.60824092  0.91321044  0.60260024
   0.38247905  0.40032858  0.08529211
   0.38284612  0.40148432  0.58596180
   0.38314733  0.90037533  0.08502465
   0.38178643  0.90120050  0.58335253
   0.88269917  0.40050620  0.08507896
   0.88383886  0.40053968  0.58601403
   0.88380596  0.90200315  0.08541067
   0.88322077  0.89996233  0.58705687
   0.11869840  0.10074912  0.41517012
   0.11634580  0.09943049  0.91341535
   0.11647852  0.59928795  0.41405037
   0.11715967  0.59922840  0.91456694
   0.62246503  0.09956369  0.41529580
   0.61681713  0.10002880  0.91512000
   0.61705968  0.60016056  0.41461658
   0.62840560  0.60394089  0.91356450
   0.32685635  0.19857031  0.07603930
   0.32720699  0.20194173  0.58325738
   0.32874716  0.69925607  0.07913530
   0.32732367  0.70012578  0.57711214
   0.82761216  0.19856302  0.07839696
   0.83223158  0.19864525  0.57912256
   0.83075372  0.70111142  0.08083204
   0.82765962  0.69799123  0.57841964
   0.17246438  0.30223066  0.42151656
   0.17191536  0.30138370  0.92132985
   0.17041728  0.80058071  0.42112463
   0.17211518  0.80090807  0.92190745
   0.67258092  0.30179114  0.42264568
   0.67180413  0.30184682  0.92256652
   0.67303808  0.80251715  0.42315837
   0.67288683  0.80489958  0.92213411
   0.32153450  0.08339201  0.19633705
   0.32069737  0.08282220  0.69899630
   0.32232622  0.58355262  0.19912664
   0.32230156  0.58482092  0.69688243
   0.82271765  0.08384998  0.19949369
   0.82294018  0.08363303  0.69977817
   0.82228364  0.58354069  0.19979613
   0.82225594  0.58304090  0.69985543
   0.17762683  0.41673028  0.30031437
   0.17625564  0.41495543  0.79893242
   0.17444920  0.91371033  0.29912246
   0.17711942  0.91563547  0.80091499
   0.67747789  0.41662025  0.30132100
   0.67550158  0.41458176  0.79976618
   0.68108252  0.91578618  0.30003013
   0.67720286  0.91767519  0.80001384
   0.01091322  0.07459566  0.42391044
   0.00890170  0.07482975  0.92334009
   0.00919530  0.57491113  0.42443522
   0.00966643  0.57440768  0.92469412
   0.51634651  0.07081509  0.42714801
   0.50931196  0.07424469  0.92502999
   0.50952382  0.57611118  0.42451833
   0.51136498  0.57756203  0.92413453
   0.49043889  0.42517803  0.07575483
   0.49030477  0.42481278  0.57602854
   0.49080818  0.92385179  0.07535296
   0.48973071  0.92525392  0.57413568
   0.99021898  0.42511434  0.07503189
   0.99109831  0.42677197  0.57564320
   0.99019233  0.92470696  0.07367114
   0.99033887  0.92405311  0.57642409
   0.35341128  0.17112819  0.16435236
   0.35006071  0.17664580  0.67370163
   0.35579241  0.67234190  0.16784826
   0.35400787  0.67455980  0.66749341
   0.85337122  0.17337570  0.16884247
   0.85705797  0.17253541  0.66904111
   0.85332536  0.67330226  0.16899046
   0.85337544  0.67117860  0.66776633
   0.14677372  0.32739190  0.33110313
   0.14673612  0.32708686  0.83103584
   0.14061063  0.82573887  0.33090501
   0.14480917  0.82705964  0.83237295
   0.64613563  0.32808989  0.33294063
   0.64403393  0.32780540  0.83250468
   0.64809672  0.82846732  0.33310592
   0.64489381  0.82909398  0.83193507
   0.38469086  0.16119692  0.00624373
   0.38890055  0.16276689  0.51811907
   0.38775907  0.66073530  0.00898853
   0.38532603  0.66104892  0.50787530
   0.88513701  0.15905216  0.00871461
   0.88910797  0.15849465  0.50905213
   0.88480859  0.65991246  0.00859340
   0.88505510  0.65929157  0.50844222
   0.11430681  0.34142397  0.49064152
   0.11453485  0.34119681  0.99091829
   0.11381456  0.83876204  0.49208731
   0.11446946  0.83845413  0.99183981
   0.61478958  0.34056662  0.49226944
   0.61413395  0.34122749  0.99212798
   0.61429367  0.84066164  0.49169821
   0.61296155  0.83719438  0.99101848
   0.37459557  0.00343934  0.15379099
   0.37366449  0.00530434  0.65105146
   0.37525393  0.50430495  0.15415818
   0.37645209  0.50634364  0.65492548
   0.87608874  0.00521069  0.15437238
   0.87471987  0.00301018  0.65598846
   0.87400397  0.50390565  0.15362357
   0.87398746  0.50258995  0.65566496
   0.12510417  0.49604528  0.34554352
   0.12691407  0.49663036  0.84570624
   0.12873364  0.99836635  0.34687599
   0.12550315  0.99635044  0.84514283
   0.62542938  0.49702281  0.34555810
   0.61975143  0.49473122  0.84409614
   0.63224471  0.99847223  0.34450417
   0.62536468  0.99743795  0.84528042
   0.37195404  0.14114445  0.31265102
   0.37194575  0.13383344  0.81491438
   0.37280202  0.63720458  0.31504122
   0.37263910  0.63872248  0.81408085
   0.87213244  0.13622176  0.31557163
   0.87186451  0.13737566  0.81609851
   0.87241815  0.63674106  0.31571440
   0.87272251  0.63704546  0.81621932
   0.12767555  0.36382539  0.18408992
   0.12746728  0.36339291  0.68331072
   0.12286806  0.86146813  0.18315893
   0.12729798  0.86167279  0.68478532
   0.62704640  0.36307918  0.18503276
   0.62590506  0.36290394  0.68445246
   0.62906722  0.86094849  0.18377225
   0.62660974  0.86389365  0.68399326
   0.36290651  0.32079818  0.12743369
   0.36250559  0.32395485  0.63071309
   0.36425698  0.82060508  0.12769757
   0.36257908  0.82212111  0.62666504
   0.86336758  0.32066407  0.12719875
   0.86810743  0.32073556  0.62873767
   0.86434713  0.82212555  0.12798835
   0.86421832  0.82013273  0.62941005
   0.13750578  0.18037718  0.37265016
   0.13578439  0.17947028  0.87120928
   0.13530453  0.67852458  0.37099676
   0.13682878  0.67870422  0.87213029
   0.63684483  0.17981676  0.37298892
   0.63526905  0.18005169  0.87289187
   0.63586152  0.67982767  0.37159414
   0.63811211  0.68121420  0.87060166
   0.29803072  0.46906465  0.34344383
   0.29795992  0.46798159  0.84240871
   0.29530388  0.95996053  0.33949880
   0.29772237  0.96657931  0.84452418
   0.79777757  0.46829754  0.34379389
   0.79488284  0.47117280  0.84596772
   0.80156725  0.96582415  0.34243006
   0.79755436  0.96827383  0.84336542
   0.20143729  0.03037411  0.15417969
   0.20064698  0.03010832  0.65629362
   0.20204781  0.53201972  0.15525359
   0.20250116  0.53217368  0.65583598
   0.70238990  0.03001071  0.15499430
   0.70233607  0.03236927  0.65587159
   0.70161579  0.53211813  0.15674816
   0.70175698  0.53179737  0.65794376
   0.29471510  0.35121285  0.47883593
   0.29457507  0.34997997  0.97750216
   0.29305699  0.84951760  0.47591156
   0.29466955  0.84884403  0.97753910
   0.79487734  0.34977431  0.47902702
   0.79411537  0.35027597  0.97761605
   0.79494054  0.84932267  0.47959327
   0.79438699  0.85121603  0.97832377
   0.20457974  0.15091202  0.02086597
   0.20567229  0.15233160  0.52343541
   0.20698502  0.64919841  0.02123838
   0.20509122  0.65079487  0.52147959
   0.70519538  0.15046508  0.02230902
   0.71044393  0.15121319  0.52257679
   0.70646950  0.65210370  0.02230557
   0.70524403  0.65096502  0.52205977
   0.39258361  0.08806005  0.39799019

 position of ions in cartesian coordinates  (Angst):
   3.59151552  2.65349894  4.95542683
   1.58203574 -1.26850522 11.90267200
   1.79918945 10.17055700  4.99104489
  -0.19000070  6.57549494 11.82774911
  10.92239440  2.64709882  4.97557806
   8.94678618 -1.04918326 11.86291943
   9.13908679 10.15615286  5.02132172
   7.17462650  6.54620413 11.82502601
  -0.05288184  1.23148437  1.90032998
  -2.04067903 -2.46223972  8.76073893
  -1.85814611  8.70337756  1.93783501
  -3.86025593  5.10342766  8.76300455
   7.26867673  1.21188341  1.92556705
   5.29667796 -2.44364491  8.75001314
   5.37612008  8.51094347  2.25013460
   3.48887564  5.13861057  8.73447002
   1.85659373 -5.25794704 12.33787334
   2.03605575  5.95062345  5.46009813
  -0.11749105  2.34654055 12.29276206
  11.19473219 -1.59122427  5.45661343
   9.17532200 -5.23004406 12.34267282
   9.36286649  5.93527799  5.46573218
   7.38711102  2.29263121 12.35014766
  -0.30243812  5.45330144  1.41000361
  -2.28601088  1.81110155  8.27927791
  -2.10719284 12.95805403  1.40599033
  -4.09153625  9.28600131  8.29942450
   7.02302443  5.43833663  1.42862453
   5.03437204  1.79710591  8.29252260
   5.22930038 12.94641665  1.42152289
   3.23036042  9.33132903  8.29040917
   3.82316151  5.39675715  1.17342553
   1.83732626  1.75822441  8.06150197
   2.03298315 12.91769187  1.16974588
   0.03231686  9.29128837  8.02560445
  11.15188376  5.40098432  1.17049298
   9.18035662  1.74363890  8.06222065
   9.36052849 12.93934989  1.17505657
   7.36837973  9.24562133  8.07656772
  -0.27159073 -1.51666977  5.71179686
  -2.27873663 -5.17470494 12.56651826
  -2.09526874  5.98781451  5.69639163
  -4.07151769  2.33212612 12.58236159
   7.11265444 -1.53541228  5.71352593
   5.04453945 -5.17815579 12.58997038
   5.23314659  5.99680114  5.70418140
   3.40553824  2.41030556 12.56857028
   3.77165664  2.43057171  1.04612792
   1.75161128 -1.22246151  8.02429543
   1.98373865  9.93655474  1.08872183
  -0.01661176  6.31338449  7.93975078
  11.09869005  2.41324635  1.07856387
   9.17879883 -1.24183651  7.96740963
   9.32501052  9.95206319  1.11206501
   7.31610002  6.27174075  7.95773903
  -0.23475661  1.46657709  5.79910948
  -2.22340091 -2.19581594 12.67540382
  -2.05811182  8.96290819  5.79371737
  -4.02191496  5.31109325 12.68335032
   7.08934362  1.45172330  5.81464361
   5.09368439 -2.19788235 12.69241761
   5.29052948  8.97717506  5.82169704
   3.29940537  5.36945687 12.68646858
   3.63109309 -0.17973259  2.70115140
   1.62593438 -3.85873953  9.61659969
   1.83018023  7.32059137  2.73952981
  -0.15023476  3.70502861  9.58751770
  10.95954038 -0.19589633  2.74457963
   8.97806051 -3.85225676  9.62735642
   9.15223348  7.31552337  2.74874043
   7.16899992  3.65655427  9.62841947
  -0.09049435  4.07328073  4.13164286
  -2.08309833  0.40566312 10.99149350
  -1.92230317 11.55485310  4.11524493
  -3.88162338  7.91969049 11.01876918
   7.22901589  4.06427579  4.14549182
   5.22918220  0.39395627 11.00296420
   5.48909089 11.57943890  4.12773244
   3.44112020  7.95694119 11.00637133
  -1.79119738 -1.97374985  5.83204375
  -3.80363932 -5.61708626 12.70306022
  -3.62044708  5.54544051  5.83926359
  -5.59715138  1.88495873 12.72168856
   5.61446195 -2.05423746  5.87658533
   3.52306276 -5.63822339 12.72630941
   3.70500499  5.56287825  5.84040691
   1.74388419  1.93647548 12.71398989
   5.35318658  5.84004892  1.04221418
   3.36705833  2.18153719  7.92484293
   3.56410637 13.34132003  1.03668542
   1.56370943  9.72027087  7.89880155
  12.67835437  5.84437016  1.03226815
  10.69844808  2.21381043  7.91954162
  10.88396954 13.36645961  1.01354732
   8.89315314  9.68550482  7.93028488
   3.90904519  1.37307104  2.26111475
   1.81858677 -2.26325283  9.26860259
   2.12482203  8.88407253  2.30921041
   0.10770510  5.26899234  9.18319161
  11.20783425  1.37407893  2.32288843
   9.27969299 -2.29102770  9.20448440
   9.40597723  8.89017277  2.32492449
   7.43482569  5.21615778  9.18694639
  -0.34293208  2.50511821  4.55522623
  -2.32650960 -1.14999821 11.43316353
  -2.22734708  9.99998763  4.55250059
  -4.16081139  6.35810763 11.45155919
   6.96320409  2.50219595  4.58050604
   4.95077534 -1.14991948 11.45337152
   5.18905751 10.02494316  4.58277999
   3.16013036  6.39189448 11.44553494
   5.03057813  2.37825484  0.08589953
   3.05507481 -1.33587356  7.12814032
   3.26543617  9.86954972  0.12366167
   1.24868678  6.23137329  6.98720939
  12.36032407  2.32796243  0.11989323
  10.43477684 -1.33390616  7.00339984
  10.55203281  9.86006227  0.11822563
   8.57408804  6.20080918  6.99500885
  -1.50230440  1.55115616  6.75011169
  -3.48363616 -2.10530152 13.63278250
  -3.30652876  9.01885142  6.77000254
  -5.27923527  5.36500782 13.64546057
   5.82668664  1.52637750  6.77250815
   3.83086994 -2.11367338 13.64942511
   4.02048396  9.05025608  6.76464941
   2.03176086  5.35206286 13.63416099
   4.86529217 -1.07127244  2.11581434
   2.87141434 -4.67424615  8.95698774
   3.06950049  6.45734090  2.12086599
   1.09227365  2.83137193  9.01028545
  12.20377180 -1.04888272  2.12381298
  10.20083633 -4.74479256  9.02490962
  10.38003871  6.45524054  2.11351100
   8.39204141  2.76952962  9.02045907
  -1.32515735  4.93564008  4.75389316
  -3.28578692  1.29222848 11.63499495
  -3.08649384 12.47908989  4.77222497
  -5.10407563  8.81041230 11.62724362
   6.00131960  4.95023224  4.75409377
   3.94779772  1.27542894 11.61284368
   4.29926834 12.49800119  4.73959410
   2.21472385  8.82575995 11.62913664
   3.70013514 -0.16066430  4.30136720
   1.73297072 -3.93814487 11.21136891
   1.91640046  7.28091911  4.33425091
  -0.07203437  3.65973467 11.19990145
  11.03417881 -0.25601104  4.34154815
   9.03961390 -3.89352861 11.22765984
   9.23506536  7.26903373  4.34351228
   7.25203175  3.61890291 11.22932191
  -0.17049089  4.12644906  2.53265876
  -2.15328448  0.47461476  9.40080184
  -2.02960057 11.61608077  2.51985045
  -3.95628408  7.95626128  9.42108890
   7.14452847  4.10834404  2.54563004
   5.14634893  0.45892529  9.41650957
   5.38594929 11.60378877  2.52828835
   3.35406853  7.99543912  9.41019197
   3.65560818  3.89317417  1.75319776
   1.64095720  0.26567228  8.67717806
   1.87417921 11.40662242  1.75682827
  -0.13615779  7.78593692  8.62148601
  10.98906946  3.89287314  1.74996563
   9.06775349  0.23168985  8.65000070
   9.19416077 11.42736183  1.76082861
   7.20941637  7.73599439  8.65925111
  -0.11409747 -0.00885529  5.12681887
  -2.11472439 -3.66299160 11.98585880
  -1.93397472  7.49363996  5.10407186
  -3.90118180  3.83704302 11.99852978
   7.20218425 -0.01975572  5.13147947
   5.19424477 -3.66653555 12.00900740
   5.39241224  7.50887190  5.11229044
   3.43993730  3.88594658 11.97749930
   1.31382732  4.54527638  4.72500614
  -0.66359341  0.88552829 11.58962847
  -0.47853728 11.95546723  4.67073156
  -2.47128101  8.36727440 11.61873240
   8.63678317  4.53118550  4.72982226
   6.59099792  0.90752503 11.63859227
   6.90576315 12.02223169  4.71105902
   4.85004421  8.40121537 11.60279055
   2.22986831 -0.66910456  2.12116193
   0.22646500 -4.33955805  9.02910792
   0.42776162  6.86607685  2.13593637
  -1.55285496  3.21311824  9.02281190
   9.56719158 -0.68051714  2.13236912
   7.57003383 -4.30247948  9.02330176
   7.74043712  6.85664317  2.15649830
   5.75452345  3.19206872  9.05181017
   1.15237908  1.78455209  6.58769365
  -0.82433091 -1.87526792 13.44820705
  -0.65506343  9.29869401  6.54746095
  -2.61986428  5.62566052 13.44871534
   8.48446990  1.76152615  6.59032253
   6.49270716 -1.87164871 13.44977399
   6.68391296  9.26887896  6.59811293
   4.68962964  5.65559747 13.45951062
   2.37085623  2.11683315  0.28706826
   0.38715982 -1.53160448  7.20128113
   0.60992669  9.60662574  0.29219177
  -1.40891831  5.97784859  7.17437337
   9.70104934  2.09957544  0.30692139
   7.78979402 -1.54215186  7.18946838
   7.91296566  9.64251860  0.30687391
   5.91569611  5.97617048  7.18235545
   3.85487297 -1.58202106  5.47544006



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


 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         1763
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   517277. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      19229. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      4.1736: real time      4.1948
 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    1123.9999915 magnetization       3.9999991
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          798 (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      0.0103: real time      0.0104


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




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


    POTLOK:  cpu time      0.2089: real time      0.2101
    SETDIJ:  cpu time      0.0975: real time      0.0982
    TRIAL :  cpu time     92.9643: real time     93.6945
    CORREC:  cpu time    339.5147: real time    342.1594
    CHARGE:  cpu time      0.2118: real time      0.2136
    --------------------------------------------
      LOOP:  cpu time    433.0146: real time    436.3949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095082E+04  (-0.4956166E-08)
 number of electron    1123.9999915 magnetization       3.9999991
 augmentation part      141.9926990 magnetization       3.3974678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42397.44703482
  -Hartree energ DENC   =    -27111.02870657
  -exchange      EXHF   =      4801.78811735
  -V(xc)+E(xc)   XCENC  =      1967.13804324
  PAW double counting   =    318444.70051793  -317567.20709125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10847.80348243
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08191745 eV

  energy without entropy =    -2095.08191745  energy(sigma->0) =    -2095.08191745
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2232: real time      0.2249
    SETDIJ:  cpu time      0.0984: real time      0.0991
    TRIAL :  cpu time     92.7306: real time     93.4569
    CORREC:  cpu time     84.8471: real time     85.4882
    EDDIAG:  cpu time     84.1735: real time     84.8119
    CHARGE:  cpu time      0.2515: real time      0.2531
    --------------------------------------------
      LOOP:  cpu time    262.3255: real time    264.3532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5153197E-08  (-0.3295938E-07)
 number of electron    1123.9999915 magnetization       3.9999991
 augmentation part      141.9926960 magnetization       3.3974679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42397.44703482
  -Hartree energ DENC   =    -27111.02953389
  -exchange      EXHF   =      4801.78814231
  -V(xc)+E(xc)   XCENC  =      1967.13807653
  PAW double counting   =    318444.71040777  -317567.21699808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10847.80273915
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.08191745 eV

  energy without entropy =    -2095.08191745  energy(sigma->0) =    -2095.08191745
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0227


 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  -5.1094       2  -5.3622       3  -5.0611       4  -5.2146       5  -5.0809
       6  -5.2179       7  -5.0896       8  -5.1539       9  -5.1038      10  -5.1008
      11  -5.2171      12  -5.1003      13  -5.1585      14  -5.0783      15  -5.4650
      16  -5.1896      17 -70.6955      18 -70.7275      19 -71.8953      20 -70.6606
      21 -70.7009      22 -70.7016      23 -70.9382      24 -70.7843      25 -70.7791
      26 -70.7052      27 -70.6659      28 -70.8440      29 -70.7629      30 -70.8080
      31 -70.7269      32 -82.0983      33 -82.0128      34 -82.0401      35 -81.9775
      36 -82.0349      37 -81.9529      38 -82.0753      39 -81.9366      40 -81.9135
      41 -81.9713      42 -81.9312      43 -82.1481      44 -81.8434      45 -81.9917
      46 -82.0182      47 -83.3826      48 -81.9276      49 -81.9032      50 -82.2838
      51 -81.9842      52 -81.9580      53 -81.8898      54 -82.3379      55 -81.9592
      56 -81.9325      57 -82.0736      58 -81.9330      59 -81.9883      60 -81.9360
      61 -82.0807      62 -81.9965      63 -82.2941      64 -81.5860      65 -81.6166
      66 -81.7323      67 -81.8561      68 -81.6194      69 -81.5984      70 -81.7475
      71 -81.6515      72 -81.5930      73 -81.9125      74 -81.5820      75 -81.6283
      76 -81.6279      77 -82.0282      78 -81.6028      79 -81.6615      80 -63.3216
      81 -63.3886      82 -63.3646      83 -63.5871      84 -63.3584      85 -63.4370
      86 -63.4239      87 -67.5830      88 -63.5763      89 -63.4253      90 -63.4533
      91 -63.3889      92 -63.4548      93 -63.3917      94 -63.4341      95 -63.3644
      96 -64.2026      97 -64.2374      98 -64.4226      99 -64.3480     100 -64.2086
     101 -64.1938     102 -64.4498     103 -64.2368     104 -64.1886     105 -64.3983
     106 -64.2173     107 -64.2397     108 -64.2124     109 -64.4661     110 -64.2871
     111 -64.4106     112 -63.3178     113 -63.3265     114 -64.0049     115 -63.3228
     116 -63.2963     117 -63.2651     118 -63.5733     119 -63.2983     120 -63.2991
     121 -63.3919     122 -63.2742     123 -63.3118     124 -63.3056     125 -63.4463
     126 -63.3238     127 -63.5504     128 -64.1591     129 -64.1339     130 -64.2745
     131 -64.2563     132 -64.1498     133 -64.0847     134 -64.1977     135 -64.1149
     136 -64.0809     137 -64.3190     138 -64.1002     139 -64.1268     140 -64.1431
     141 -65.1578     142 -64.0647     143 -64.1471     144 -63.1765     145 -63.1411
     146 -63.1468     147 -63.6739     148 -63.0576     149 -63.0613     150 -63.1276
     151 -63.1551     152 -63.0774     153 -63.2235     154 -63.0963     155 -63.0715
     156 -63.1257     157 -63.3029     158 -63.1070     159 -63.1148     160 -64.1795
     161 -64.1493     162 -64.2662     163 -64.1238     164 -64.1288     165 -64.0924
     166 -64.3276     167 -64.0993     168 -64.0758     169 -64.1626     170 -64.0826
     171 -64.1999     172 -64.0773     173 -64.1773     174 -64.2234     175 -64.9600
     176 -63.0603     177 -63.7090     178 -63.1669     179 -63.1149     180 -63.0603
     181 -63.3809     182 -63.0494     183 -63.0930     184 -63.0900     185 -63.0675
     186 -63.1814     187 -63.2200     188 -63.1029     189 -63.0632     190 -63.2288
     191 -63.1171     192 -64.2049     193 -64.3523     194 -64.1751     195 -64.2541
     196 -64.1722     197 -64.2865     198 -64.2096     199 -64.4089     200 -64.1946
     201 -64.1803     202 -64.4037     203 -64.1851     204 -64.2019     205 -64.1267
     206 -65.0933     207 -64.2337     208 -41.8759



 E-fermi :  -1.4620     XC(G=0):  -6.3555     alpha+bet : -9.1563

 Fermi energy:        -1.4792314586

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2758      1.00000
      2     -23.7632      1.00000
      3     -23.6502      1.00000
      4     -23.6324      1.00000
      5     -23.6294      1.00000
      6     -23.6019      1.00000
      7     -23.5635      1.00000
      8     -23.4952      1.00000
      9     -23.4864      1.00000
     10     -23.4816      1.00000
     11     -23.3313      1.00000
     12     -23.3056      1.00000
     13     -23.2647      1.00000
     14     -23.2233      1.00000
     15     -23.1833      1.00000
     16     -23.1702      1.00000
     17     -23.1494      1.00000
     18     -23.1063      1.00000
     19     -23.0685      1.00000
     20     -23.0310      1.00000
     21     -22.9930      1.00000
     22     -22.9796      1.00000
     23     -22.9673      1.00000
     24     -22.9332      1.00000
     25     -22.9036      1.00000
     26     -22.8852      1.00000
     27     -22.8776      1.00000
     28     -22.8612      1.00000
     29     -22.8273      1.00000
     30     -22.6186      1.00000
     31     -22.5877      1.00000
     32     -22.5509      1.00000
     33     -22.5146      1.00000
     34     -22.4866      1.00000
     35     -22.4636      1.00000
     36     -22.3971      1.00000
     37     -22.3386      1.00000
     38     -22.3081      1.00000
     39     -22.3047      1.00000
     40     -22.2940      1.00000
     41     -22.2666      1.00000
     42     -22.2440      1.00000
     43     -22.2383      1.00000
     44     -22.2314      1.00000
     45     -22.1971      1.00000
     46     -22.1899      1.00000
     47     -22.0625      1.00000
     48     -21.9203      1.00000
     49     -21.8812      1.00000
     50     -21.8764      1.00000
     51     -21.8361      1.00000
     52     -21.8235      1.00000
     53     -21.8215      1.00000
     54     -21.8071      1.00000
     55     -21.7916      1.00000
     56     -21.7888      1.00000
     57     -21.7650      1.00000
     58     -21.7626      1.00000
     59     -21.7582      1.00000
     60     -21.7448      1.00000
     61     -21.7412      1.00000
     62     -21.7378      1.00000
     63     -21.7349      1.00000
     64     -21.7227      1.00000
     65     -21.7182      1.00000
     66     -21.7172      1.00000
     67     -21.6604      1.00000
     68     -21.5411      1.00000
     69     -21.5298      1.00000
     70     -21.4980      1.00000
     71     -21.4436      1.00000
     72     -21.4393      1.00000
     73     -21.4127      1.00000
     74     -21.3925      1.00000
     75     -21.3769      1.00000
     76     -21.3512      1.00000
     77     -21.3332      1.00000
     78     -21.3280      1.00000
     79     -21.3136      1.00000
     80     -21.3087      1.00000
     81     -21.3001      1.00000
     82     -21.2788      1.00000
     83     -21.2123      1.00000
     84     -21.1805      1.00000
     85     -21.1680      1.00000
     86     -21.1531      1.00000
     87     -21.1409      1.00000
     88     -21.1116      1.00000
     89     -21.0755      1.00000
     90     -21.0602      1.00000
     91     -21.0409      1.00000
     92     -21.0291      1.00000
     93     -21.0204      1.00000
     94     -21.0191      1.00000
     95     -21.0114      1.00000
     96     -20.9925      1.00000
     97     -20.9869      1.00000
     98     -20.9650      1.00000
     99     -20.9616      1.00000
    100     -20.9499      1.00000
    101     -20.9455      1.00000
    102     -20.9243      1.00000
    103     -20.9201      1.00000
    104     -20.9106      1.00000
    105     -20.9028      1.00000
    106     -20.8985      1.00000
    107     -20.8957      1.00000
    108     -20.8836      1.00000
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    703      11.2010      0.00000
    704      11.2193      0.00000
    705      11.2372      0.00000
    706      11.2480      0.00000
    707      11.2612      0.00000
    708      11.2906      0.00000
    709      11.3091      0.00000
    710      11.3560      0.00000
    711      11.3697      0.00000
    712      11.4027      0.00000
    713      11.4304      0.00000
    714      11.4361      0.00000
    715      11.4522      0.00000
    716      11.4727      0.00000
    717      11.4856      0.00000
    718      11.5016      0.00000
    719      11.5084      0.00000
    720      11.5417      0.00000
    721      11.5555      0.00000
    722      11.5572      0.00000
    723      11.5908      0.00000
    724      11.6117      0.00000
    725      11.6258      0.00000
    726      11.6568      0.00000
    727      11.6631      0.00000
    728      11.6964      0.00000
    729      11.7155      0.00000
    730      11.7310      0.00000
    731      11.7703      0.00000
    732      11.7835      0.00000
    733      11.8013      0.00000
    734      11.8021      0.00000
    735      11.8331      0.00000
    736      11.8628      0.00000
    737      11.8675      0.00000
    738      11.8688      0.00000
    739      11.8962      0.00000
    740      11.9027      0.00000
    741      11.9227      0.00000
    742      11.9347      0.00000
    743      11.9442      0.00000
    744      11.9617      0.00000
    745      11.9782      0.00000
    746      12.0020      0.00000
    747      12.0195      0.00000
    748      12.0250      0.00000
    749      12.0394      0.00000
    750      12.0447      0.00000
    751      12.0690      0.00000
    752      12.0771      0.00000
    753      12.0843      0.00000
    754      12.0878      0.00000
    755      12.1120      0.00000
    756      12.1261      0.00000
    757      12.1445      0.00000
    758      12.1608      0.00000
    759      12.1731      0.00000
    760      12.1820      0.00000
    761      12.1942      0.00000
    762      12.2139      0.00000
    763      12.2410      0.00000
    764      12.2543      0.00000
    765      12.2655      0.00000
    766      12.2790      0.00000
    767      12.2891      0.00000
    768      12.3102      0.00000
 Fermi energy:        -1.4620338386

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2104      1.00000
      2     -23.9808      1.00000
      3     -23.7642      1.00000
      4     -23.6475      1.00000
      5     -23.6328      1.00000
      6     -23.6285      1.00000
      7     -23.6027      1.00000
      8     -23.5287      1.00000
      9     -23.4920      1.00000
     10     -23.4858      1.00000
     11     -23.4768      1.00000
     12     -23.3272      1.00000
     13     -23.3065      1.00000
     14     -23.2586      1.00000
     15     -23.2195      1.00000
     16     -23.1780      1.00000
     17     -23.1690      1.00000
     18     -23.1484      1.00000
     19     -23.0911      1.00000
     20     -23.0530      1.00000
     21     -23.0228      1.00000
     22     -22.9938      1.00000
     23     -22.9800      1.00000
     24     -22.9563      1.00000
     25     -22.9327      1.00000
     26     -22.9015      1.00000
     27     -22.8793      1.00000
     28     -22.8713      1.00000
     29     -22.8551      1.00000
     30     -22.8478      1.00000
     31     -22.6109      1.00000
     32     -22.5947      1.00000
     33     -22.5215      1.00000
     34     -22.5124      1.00000
     35     -22.4771      1.00000
     36     -22.4102      1.00000
     37     -22.3564      1.00000
     38     -22.3339      1.00000
     39     -22.3024      1.00000
     40     -22.2952      1.00000
     41     -22.2797      1.00000
     42     -22.2467      1.00000
     43     -22.2360      1.00000
     44     -22.2245      1.00000
     45     -22.1943      1.00000
     46     -22.1912      1.00000
     47     -22.0701      1.00000
     48     -21.9218      1.00000
     49     -21.8813      1.00000
     50     -21.8772      1.00000
     51     -21.8407      1.00000
     52     -21.8228      1.00000
     53     -21.8217      1.00000
     54     -21.8072      1.00000
     55     -21.7964      1.00000
     56     -21.7915      1.00000
     57     -21.7886      1.00000
     58     -21.7628      1.00000
     59     -21.7607      1.00000
     60     -21.7523      1.00000
     61     -21.7389      1.00000
     62     -21.7373      1.00000
     63     -21.7352      1.00000
     64     -21.7225      1.00000
     65     -21.7165      1.00000
     66     -21.7161      1.00000
     67     -21.6686      1.00000
     68     -21.5454      1.00000
     69     -21.5318      1.00000
     70     -21.4978      1.00000
     71     -21.4560      1.00000
     72     -21.4391      1.00000
     73     -21.4132      1.00000
     74     -21.3917      1.00000
     75     -21.3714      1.00000
     76     -21.3507      1.00000
     77     -21.3348      1.00000
     78     -21.3279      1.00000
     79     -21.3181      1.00000
     80     -21.3078      1.00000
     81     -21.2980      1.00000
     82     -21.2787      1.00000
     83     -21.2059      1.00000
     84     -21.1765      1.00000
     85     -21.1447      1.00000
     86     -21.1393      1.00000
     87     -21.1193      1.00000
     88     -21.0661      1.00000
     89     -21.0538      1.00000
     90     -21.0355      1.00000
     91     -21.0229      1.00000
     92     -21.0155      1.00000
     93     -20.9996      1.00000
     94     -20.9853      1.00000
     95     -20.9820      1.00000
     96     -20.9738      1.00000
     97     -20.9607      1.00000
     98     -20.9545      1.00000
     99     -20.9416      1.00000
    100     -20.9231      1.00000
    101     -20.9202      1.00000
    102     -20.9117      1.00000
    103     -20.9091      1.00000
    104     -20.8984      1.00000
    105     -20.8783      1.00000
    106     -20.8743      1.00000
    107     -20.8678      1.00000
    108     -20.8567      1.00000
    109     -20.8516      1.00000
    110     -20.8435      1.00000
    111     -20.8393      1.00000
    112     -20.7992      1.00000
    113     -20.7803      1.00000
    114     -20.7715      1.00000
    115     -20.7364      1.00000
    116     -20.7249      1.00000
    117     -20.6962      1.00000
    118     -20.6821      1.00000
    119     -20.6767      1.00000
    120     -20.6180      1.00000
    121     -20.6076      1.00000
    122     -20.5454      1.00000
    123     -20.5338      1.00000
    124     -20.5268      1.00000
    125     -20.5013      1.00000
    126     -20.4991      1.00000
    127     -20.4450      1.00000
    128     -20.3273      1.00000
    129     -13.7503      1.00000
    130     -13.7354      1.00000
    131     -13.6683      1.00000
    132     -13.6626      1.00000
    133     -13.6126      1.00000
    134     -13.5993      1.00000
    135     -13.5014      1.00000
    136     -13.5003      1.00000
    137     -13.4944      1.00000
    138     -13.4719      1.00000
    139     -13.4681      1.00000
    140     -13.4656      1.00000
    141     -13.4602      1.00000
    142     -13.4500      1.00000
    143     -13.4377      1.00000
    144     -13.4339      1.00000
    145     -13.4283      1.00000
    146     -13.4276      1.00000
    147     -13.4171      1.00000
    148     -13.4045      1.00000
    149     -13.4041      1.00000
    150     -13.3951      1.00000
    151     -13.3880      1.00000
    152     -13.3836      1.00000
    153     -13.3816      1.00000
    154     -13.3802      1.00000
    155     -13.3739      1.00000
    156     -13.3636      1.00000
    157     -13.3621      1.00000
    158     -13.3614      1.00000
    159     -13.3597      1.00000
    160     -13.3594      1.00000
    161     -13.3567      1.00000
    162     -13.3553      1.00000
    163     -13.3531      1.00000
    164     -13.3466      1.00000
    165     -13.3405      1.00000
    166     -13.3379      1.00000
    167     -13.3327      1.00000
    168     -13.3236      1.00000
    169     -13.3100      1.00000
    170     -13.3077      1.00000
    171     -13.3068      1.00000
    172     -13.3061      1.00000
    173     -13.2905      1.00000
    174     -13.2882      1.00000
    175     -13.2848      1.00000
    176     -13.2690      1.00000
    177     -11.8495      1.00000
    178     -11.4697      1.00000
    179     -11.3909      1.00000
    180     -11.2759      1.00000
    181     -11.1263      1.00000
    182     -10.9201      1.00000
    183     -10.8894      1.00000
    184     -10.8565      1.00000
    185     -10.8366      1.00000
    186     -10.7384      1.00000
    187     -10.7310      1.00000
    188     -10.6449      1.00000
    189     -10.6169      1.00000
    190     -10.6054      1.00000
    191     -10.5567      1.00000
    192     -10.4509      1.00000
    193     -10.2538      1.00000
    194     -10.1951      1.00000
    195     -10.1275      1.00000
    196     -10.0607      1.00000
    197     -10.0474      1.00000
    198     -10.0149      1.00000
    199      -9.9276      1.00000
    200      -9.9104      1.00000
    201      -9.8503      1.00000
    202      -9.8296      1.00000
    203      -9.7481      1.00000
    204      -9.6926      1.00000
    205      -9.4756      1.00000
    206      -9.3106      1.00000
    207      -9.0646      1.00000
    208      -9.0316      1.00000
    209      -8.9360      1.00000
    210      -8.8770      1.00000
    211      -8.8477      1.00000
    212      -8.8209      1.00000
    213      -8.8116      1.00000
    214      -8.7787      1.00000
    215      -8.7579      1.00000
    216      -8.7151      1.00000
    217      -8.6441      1.00000
    218      -8.5525      1.00000
    219      -8.5299      1.00000
    220      -8.4673      1.00000
    221      -8.3800      1.00000
    222      -8.3103      1.00000
    223      -8.2403      1.00000
    224      -8.1312      1.00000
    225      -8.1147      1.00000
    226      -8.0408      1.00000
    227      -8.0047      1.00000
    228      -7.9878      1.00000
    229      -7.9368      1.00000
    230      -7.9302      1.00000
    231      -7.9269      1.00000
    232      -7.9148      1.00000
    233      -7.8856      1.00000
    234      -7.8643      1.00000
    235      -7.8578      1.00000
    236      -7.8305      1.00000
    237      -7.8188      1.00000
    238      -7.8002      1.00000
    239      -7.7585      1.00000
    240      -7.7500      1.00000
    241      -7.7276      1.00000
    242      -7.6869      1.00000
    243      -7.6716      1.00000
    244      -7.6701      1.00000
    245      -7.6213      1.00000
    246      -7.5682      1.00000
    247      -7.5468      1.00000
    248      -7.5204      1.00000
    249      -7.5012      1.00000
    250      -7.4794      1.00000
    251      -7.4423      1.00000
    252      -7.4241      1.00000
    253      -7.4189      1.00000
    254      -7.3918      1.00000
    255      -7.3322      1.00000
    256      -7.3037      1.00000
    257      -7.2800      1.00000
    258      -7.0233      1.00000
    259      -6.9644      1.00000
    260      -6.9239      1.00000
    261      -6.8823      1.00000
    262      -6.8187      1.00000
    263      -6.8081      1.00000
    264      -6.7643      1.00000
    265      -6.7537      1.00000
    266      -6.7269      1.00000
    267      -6.7140      1.00000
    268      -6.7000      1.00000
    269      -6.6967      1.00000
    270      -6.6718      1.00000
    271      -6.6674      1.00000
    272      -6.6404      1.00000
    273      -6.5994      1.00000
    274      -6.5751      1.00000
    275      -6.5396      1.00000
    276      -6.5233      1.00000
    277      -6.5132      1.00000
    278      -6.4834      1.00000
    279      -6.4705      1.00000
    280      -6.4480      1.00000
    281      -6.4370      1.00000
    282      -6.4026      1.00000
    283      -6.3996      1.00000
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    285      -6.3713      1.00000
    286      -6.3512      1.00000
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    288      -6.2995      1.00000
    289      -6.2962      1.00000
    290      -6.2919      1.00000
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    293      -6.2279      1.00000
    294      -6.1804      1.00000
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    296      -6.1736      1.00000
    297      -6.1564      1.00000
    298      -6.1341      1.00000
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    300      -6.0953      1.00000
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    302      -6.0706      1.00000
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    306      -5.9371      1.00000
    307      -5.9202      1.00000
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    311      -5.7766      1.00000
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    314      -5.6852      1.00000
    315      -5.6680      1.00000
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    319      -5.4273      1.00000
    320      -5.4156      1.00000
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    518      -2.5509      1.00000
    519      -2.5361      1.00000
    520      -2.5291      1.00000
    521      -2.5125      1.00000
    522      -2.5077      1.00000
    523      -2.4892      1.00000
    524      -2.4766      1.00000
    525      -2.4634      1.00000
    526      -2.4432      1.00000
    527      -2.4361      1.00000
    528      -2.4292      1.00000
    529      -2.4160      1.00000
    530      -2.4002      1.00000
    531      -2.3920      1.00000
    532      -2.3760      1.00000
    533      -2.3452      1.00000
    534      -2.3360      1.00000
    535      -2.3288      1.00000
    536      -2.3019      1.00000
    537      -2.2888      1.00000
    538      -2.2649      1.00000
    539      -2.2316      1.00000
    540      -2.2076      1.00000
    541      -2.1872      1.00000
    542      -2.1585      1.00000
    543      -2.1347      1.00000
    544      -2.1252      1.00000
    545      -2.0825      1.00000
    546      -2.0599      1.00000
    547      -2.0438      1.00000
    548      -2.0200      1.00000
    549      -1.9701      1.00000
    550      -1.9367      1.00000
    551      -1.9235      1.00000
    552      -1.9187      1.00000
    553      -1.8982      1.00000
    554      -1.8839      1.00000
    555      -1.8589      1.00000
    556      -1.8496      1.00000
    557      -1.8335      1.00000
    558      -1.8115      1.00000
    559      -1.7722      1.00000
    560      -1.7241      1.00000
    561       4.7895      0.00000
    562       4.8614      0.00000
    563       5.1986      0.00000
    564       5.3022      0.00000
    565       5.3263      0.00000
    566       5.7959      0.00000
    567       6.9193      0.00000
    568       7.0636      0.00000
    569       7.1093      0.00000
    570       7.1605      0.00000
    571       7.2317      0.00000
    572       7.2798      0.00000
    573       7.3369      0.00000
    574       7.3711      0.00000
    575       7.4107      0.00000
    576       7.5264      0.00000
    577       7.5526      0.00000
    578       7.5865      0.00000
    579       7.9479      0.00000
    580       8.1862      0.00000
    581       8.2528      0.00000
    582       8.3656      0.00000
    583       8.4100      0.00000
    584       8.4219      0.00000
    585       8.4448      0.00000
    586       8.4692      0.00000
    587       8.5100      0.00000
    588       8.5819      0.00000
    589       8.6124      0.00000
    590       8.6357      0.00000
    591       8.6701      0.00000
    592       8.7710      0.00000
    593       8.7846      0.00000
    594       8.8427      0.00000
    595       8.8783      0.00000
    596       8.9095      0.00000
    597       8.9705      0.00000
    598       8.9955      0.00000
    599       9.1024      0.00000
    600       9.1380      0.00000
    601       9.1508      0.00000
    602       9.1653      0.00000
    603       9.2196      0.00000
    604       9.2305      0.00000
    605       9.2568      0.00000
    606       9.2602      0.00000
    607       9.2808      0.00000
    608       9.3037      0.00000
    609       9.3164      0.00000
    610       9.3222      0.00000
    611       9.3445      0.00000
    612       9.3625      0.00000
    613       9.3763      0.00000
    614       9.4070      0.00000
    615       9.4152      0.00000
    616       9.4195      0.00000
    617       9.4562      0.00000
    618       9.4940      0.00000
    619       9.5050      0.00000
    620       9.5193      0.00000
    621       9.5552      0.00000
    622       9.5743      0.00000
    623       9.5953      0.00000
    624       9.6119      0.00000
    625       9.6295      0.00000
    626       9.6640      0.00000
    627       9.6877      0.00000
    628       9.7445      0.00000
    629       9.7513      0.00000
    630       9.7692      0.00000
    631       9.7812      0.00000
    632       9.7866      0.00000
    633       9.7872      0.00000
    634       9.8067      0.00000
    635       9.8171      0.00000
    636       9.8245      0.00000
    637       9.8300      0.00000
    638       9.8458      0.00000
    639       9.8568      0.00000
    640       9.8834      0.00000
    641       9.8958      0.00000
    642       9.9235      0.00000
    643       9.9463      0.00000
    644       9.9716      0.00000
    645       9.9877      0.00000
    646      10.0227      0.00000
    647      10.0858      0.00000
    648      10.0963      0.00000
    649      10.1082      0.00000
    650      10.1396      0.00000
    651      10.1657      0.00000
    652      10.1778      0.00000
    653      10.1964      0.00000
    654      10.2179      0.00000
    655      10.2369      0.00000
    656      10.2403      0.00000
    657      10.2683      0.00000
    658      10.2753      0.00000
    659      10.3196      0.00000
    660      10.3314      0.00000
    661      10.3560      0.00000
    662      10.3684      0.00000
    663      10.3781      0.00000
    664      10.4064      0.00000
    665      10.4219      0.00000
    666      10.4295      0.00000
    667      10.4582      0.00000
    668      10.4741      0.00000
    669      10.5044      0.00000
    670      10.5329      0.00000
    671      10.5476      0.00000
    672      10.5514      0.00000
    673      10.5714      0.00000
    674      10.5982      0.00000
    675      10.6098      0.00000
    676      10.6273      0.00000
    677      10.6457      0.00000
    678      10.6592      0.00000
    679      10.6836      0.00000
    680      10.7026      0.00000
    681      10.7241      0.00000
    682      10.7279      0.00000
    683      10.7479      0.00000
    684      10.7683      0.00000
    685      10.8089      0.00000
    686      10.8555      0.00000
    687      10.8664      0.00000
    688      10.8798      0.00000
    689      10.8906      0.00000
    690      10.9289      0.00000
    691      10.9376      0.00000
    692      10.9665      0.00000
    693      10.9818      0.00000
    694      10.9963      0.00000
    695      11.0215      0.00000
    696      11.0413      0.00000
    697      11.0585      0.00000
    698      11.0675      0.00000
    699      11.1135      0.00000
    700      11.1483      0.00000
    701      11.1551      0.00000
    702      11.1914      0.00000
    703      11.2020      0.00000
    704      11.2268      0.00000
    705      11.2418      0.00000
    706      11.2582      0.00000
    707      11.2704      0.00000
    708      11.2989      0.00000
    709      11.3127      0.00000
    710      11.3580      0.00000
    711      11.3682      0.00000
    712      11.4181      0.00000
    713      11.4348      0.00000
    714      11.4388      0.00000
    715      11.4610      0.00000
    716      11.4749      0.00000
    717      11.4880      0.00000
    718      11.5021      0.00000
    719      11.5106      0.00000
    720      11.5474      0.00000
    721      11.5595      0.00000
    722      11.5623      0.00000
    723      11.5992      0.00000
    724      11.6237      0.00000
    725      11.6395      0.00000
    726      11.6582      0.00000
    727      11.6646      0.00000
    728      11.6968      0.00000
    729      11.7070      0.00000
    730      11.7335      0.00000
    731      11.7696      0.00000
    732      11.7845      0.00000
    733      11.7940      0.00000
    734      11.8029      0.00000
    735      11.8400      0.00000
    736      11.8575      0.00000
    737      11.8717      0.00000
    738      11.8730      0.00000
    739      11.9005      0.00000
    740      11.9155      0.00000
    741      11.9288      0.00000
    742      11.9409      0.00000
    743      11.9451      0.00000
    744      11.9610      0.00000
    745      11.9764      0.00000
    746      12.0033      0.00000
    747      12.0216      0.00000
    748      12.0241      0.00000
    749      12.0450      0.00000
    750      12.0517      0.00000
    751      12.0734      0.00000
    752      12.0829      0.00000
    753      12.0883      0.00000
    754      12.0908      0.00000
    755      12.1253      0.00000
    756      12.1302      0.00000
    757      12.1513      0.00000
    758      12.1595      0.00000
    759      12.1762      0.00000
    760      12.1834      0.00000
    761      12.1951      0.00000
    762      12.2214      0.00000
    763      12.2392      0.00000
    764      12.2641      0.00000
    765      12.2666      0.00000
    766      12.2817      0.00000
    767      12.2879      0.00000
    768      12.3115      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
-14.185  -0.000  -0.015 -13.226  -0.000  -0.014   0.001  -0.002
 -0.000 -14.210  -0.004  -0.000 -13.248  -0.004  -0.001   0.002
 -0.015  -0.004 -14.217  -0.014  -0.004 -13.254   0.001  -0.002
-13.226  -0.000  -0.014 -12.330  -0.000  -0.013   0.001  -0.002
 -0.000 -13.248  -0.004  -0.000 -12.350  -0.003  -0.001   0.002
 -0.014  -0.004 -13.254  -0.013  -0.003 -12.356   0.001  -0.002
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.603
 -0.002   0.002  -0.002  -0.002   0.002  -0.002  -3.603  13.681
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.008
  0.002  -0.004   0.000   0.002  -0.003   0.000   0.000  -0.000
  0.001   0.003   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.185  -0.000  -0.015 -13.226  -0.000  -0.014   0.001  -0.002
 -0.000 -14.210  -0.004  -0.000 -13.248  -0.004  -0.001   0.002
 -0.015  -0.004 -14.216  -0.014  -0.004 -13.254   0.001  -0.002
-13.226  -0.000  -0.014 -12.330  -0.000  -0.013   0.001  -0.002
 -0.000 -13.248  -0.004  -0.000 -12.350  -0.003  -0.001   0.002
 -0.014  -0.004 -13.254  -0.013  -0.003 -12.356   0.001  -0.002
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.603
 -0.002   0.002  -0.002  -0.002   0.002  -0.002  -3.603  13.681
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.008
  0.002  -0.004   0.000   0.002  -0.003   0.000   0.000  -0.000
  0.001   0.003   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.821   0.081  -0.152  -0.827  -0.084   0.139   0.047  -0.001   0.011   0.006   0.010  -0.004  -0.022
  0.081   2.586  -0.020  -0.084  -0.612   0.015  -0.050   0.000  -0.005   0.030  -0.014  -0.001  -0.013
 -0.152  -0.020   2.471   0.139   0.015  -0.502   0.034  -0.000  -0.011  -0.004  -0.012  -0.024   0.008
 -0.827  -0.084   0.139   0.842   0.087  -0.124  -0.052  -0.003  -0.009  -0.007  -0.010   0.004   0.018
 -0.084  -0.612   0.015   0.087   0.651  -0.010   0.055   0.003   0.004  -0.026   0.012   0.002   0.011
  0.139   0.015  -0.502  -0.124  -0.010   0.546  -0.038  -0.002   0.011   0.004   0.009   0.020  -0.006
  0.047  -0.050   0.034  -0.052   0.055  -0.038   0.234   0.012  -0.010   0.007  -0.002  -0.001  -0.012
 -0.001   0.000  -0.000  -0.003   0.003  -0.002   0.012   0.001  -0.001   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.011  -0.009   0.004   0.011  -0.010  -0.001   0.007   0.000   0.001  -0.002  -0.001
  0.006   0.030  -0.004  -0.007  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.010  -0.014  -0.012  -0.010   0.012   0.009  -0.002  -0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.004  -0.001  -0.024   0.004   0.002   0.020  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.022  -0.013   0.008   0.018   0.011  -0.006  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003   0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.096
    2        0.039   6.050   0.039   6.128
    3        0.035   6.038   0.033   6.106
    4        0.033   6.034   0.032   6.099
    5        0.033   6.033   0.031   6.098
    6        0.033   6.034   0.031   6.098
    7        0.034   6.036   0.032   6.103
    8        0.032   6.031   0.030   6.094
    9        0.033   6.032   0.031   6.096
   10        0.033   6.034   0.032   6.099
   11        0.033   6.033   0.031   6.097
   12        0.034   6.035   0.032   6.100
   13        0.032   6.030   0.030   6.092
   14        0.034   6.037   0.033   6.104
   15        0.035   6.039   0.034   6.108
   16        0.033   6.034   0.032   6.100
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.433   0.469   0.000   0.902
   20        0.424   0.468   0.000   0.892
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.421   0.465   0.000   0.886
   24        0.422   0.466   0.000   0.888
   25        0.422   0.467   0.000   0.889
   26        0.424   0.469   0.000   0.892
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.891
   29        0.423   0.469   0.000   0.892
   30        0.422   0.465   0.000   0.888
   31        0.422   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.663   1.025   0.000   1.688
   35        0.663   1.022   0.000   1.685
   36        0.663   1.023   0.000   1.686
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.027   0.000   1.691
   40        0.664   1.028   0.000   1.691
   41        0.664   1.026   0.000   1.689
   42        0.664   1.026   0.000   1.689
   43        0.662   1.023   0.000   1.685
   44        0.667   1.032   0.000   1.699
   45        0.664   1.026   0.000   1.690
   46        0.663   1.024   0.000   1.687
   47        0.671   1.029   0.000   1.700
   48        0.668   1.033   0.000   1.701
   49        0.669   1.031   0.000   1.699
   50        0.664   1.024   0.000   1.688
   51        0.665   1.026   0.000   1.692
   52        0.665   1.025   0.000   1.689
   53        0.667   1.030   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.665   1.026   0.000   1.691
   56        0.665   1.027   0.000   1.692
   57        0.665   1.025   0.000   1.690
   58        0.665   1.026   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.026   0.000   1.691
   61        0.666   1.027   0.000   1.693
   62        0.666   1.028   0.000   1.694
   63        0.666   1.029   0.000   1.695
   64        0.669   1.030   0.000   1.699
   65        0.668   1.030   0.000   1.698
   66        0.668   1.027   0.000   1.694
   67        0.667   1.028   0.000   1.695
   68        0.666   1.025   0.000   1.691
   69        0.666   1.024   0.000   1.690
   70        0.666   1.023   0.000   1.689
   71        0.666   1.025   0.000   1.691
   72        0.666   1.025   0.000   1.691
   73        0.666   1.024   0.000   1.690
   74        0.669   1.029   0.000   1.698
   75        0.667   1.025   0.000   1.692
   76        0.666   1.025   0.000   1.691
   77        0.667   1.023   0.000   1.690
   78        0.668   1.028   0.000   1.695
   79        0.668   1.027   0.000   1.695
   80        1.557   3.701   0.000   5.259
   81        1.557   3.698   0.000   5.255
   82        1.557   3.698   0.000   5.255
   83        1.556   3.694   0.000   5.250
   84        1.561   3.651   0.000   5.213
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.254
   87        1.592   3.360   0.000   4.952
   88        1.556   3.696   0.000   5.252
   89        1.557   3.699   0.000   5.255
   90        1.556   3.697   0.000   5.253
   91        1.556   3.697   0.000   5.253
   92        1.556   3.696   0.000   5.253
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.559   3.737   0.000   5.295
   97        1.558   3.731   0.000   5.289
   98        1.557   3.731   0.000   5.289
   99        1.558   3.731   0.000   5.289
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.731   0.000   5.288
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.732   0.000   5.290
  106        1.558   3.728   0.000   5.286
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.732   0.000   5.290
  110        1.557   3.732   0.000   5.289
  111        1.558   3.731   0.000   5.289
  112        1.558   3.705   0.000   5.263
  113        1.561   3.653   0.000   5.214
  114        1.557   3.697   0.000   5.254
  115        1.557   3.702   0.000   5.260
  116        1.557   3.701   0.000   5.258
  117        1.558   3.702   0.000   5.259
  118        1.558   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.260
  120        1.557   3.703   0.000   5.260
  121        1.557   3.701   0.000   5.259
  122        1.557   3.703   0.000   5.261
  123        1.558   3.704   0.000   5.261
  124        1.557   3.704   0.000   5.261
  125        1.558   3.704   0.000   5.261
  126        1.558   3.703   0.000   5.261
  127        1.558   3.698   0.000   5.256
  128        1.556   3.746   0.000   5.301
  129        1.555   3.745   0.000   5.301
  130        1.556   3.747   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.747   0.000   5.303
  134        1.555   3.746   0.000   5.301
  135        1.555   3.747   0.000   5.302
  136        1.556   3.747   0.000   5.302
  137        1.555   3.747   0.000   5.303
  138        1.555   3.751   0.000   5.306
  139        1.555   3.746   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.559   3.725   0.000   5.284
  142        1.556   3.753   0.000   5.309
  143        1.556   3.749   0.000   5.305
  144        1.564   3.637   0.000   5.201
  145        1.560   3.696   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.691   0.000   5.251
  148        1.559   3.686   0.000   5.245
  149        1.559   3.687   0.000   5.246
  150        1.560   3.687   0.000   5.247
  151        1.559   3.686   0.000   5.245
  152        1.559   3.687   0.000   5.246
  153        1.560   3.687   0.000   5.247
  154        1.559   3.686   0.000   5.245
  155        1.560   3.688   0.000   5.247
  156        1.559   3.687   0.000   5.246
  157        1.560   3.689   0.000   5.249
  158        1.559   3.682   0.000   5.241
  159        1.559   3.687   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.721   0.000   5.282
  162        1.561   3.726   0.000   5.288
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.561   3.724   0.000   5.285
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.285
  170        1.561   3.723   0.000   5.285
  171        1.561   3.724   0.000   5.285
  172        1.561   3.724   0.000   5.285
  173        1.561   3.725   0.000   5.287
  174        1.561   3.721   0.000   5.281
  175        1.564   3.725   0.000   5.289
  176        1.559   3.694   0.000   5.253
  177        1.560   3.689   0.000   5.249
  178        1.564   3.640   0.000   5.204
  179        1.559   3.694   0.000   5.254
  180        1.560   3.694   0.000   5.254
  181        1.559   3.694   0.000   5.253
  182        1.560   3.692   0.000   5.252
  183        1.560   3.694   0.000   5.253
  184        1.559   3.694   0.000   5.254
  185        1.560   3.696   0.000   5.256
  186        1.559   3.693   0.000   5.253
  187        1.560   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.692   0.000   5.251
  191        1.559   3.693   0.000   5.252
  192        1.559   3.734   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.731   0.000   5.290
  195        1.559   3.731   0.000   5.290
  196        1.559   3.733   0.000   5.292
  197        1.559   3.732   0.000   5.291
  198        1.560   3.735   0.000   5.295
  199        1.560   3.736   0.000   5.295
  200        1.560   3.735   0.000   5.295
  201        1.559   3.735   0.000   5.294
  202        1.559   3.733   0.000   5.292
  203        1.560   3.734   0.000   5.293
  204        1.559   3.733   0.000   5.292
  205        1.561   3.738   0.000   5.299
  206        1.562   3.725   0.000   5.287
  207        1.559   3.733   0.000   5.292
  208        0.442   0.675   5.757   6.874
--------------------------------------------------
tot        238.817 628.415   6.271 873.503



 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        0.002   0.003   0.000   0.005
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.004   0.009   0.000   0.012
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.001
   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   0.005   0.000   0.007
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.001   0.000  -0.001
   84        0.009   0.102   0.000   0.111
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.015  -0.719   0.000  -0.734
   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   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.003   0.000   0.003
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.009   0.104   0.000   0.113
  114       -0.001  -0.016   0.000  -0.017
  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  -0.003   0.000  -0.003
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.001   0.000  -0.001
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.001   0.000  -0.001
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.002  -0.038   0.000  -0.040
  142        0.000   0.002   0.000   0.002
  143        0.000  -0.000   0.000  -0.000
  144        0.008   0.118   0.000   0.126
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000  -0.001   0.000  -0.001
  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   0.002   0.000   0.003
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.002   0.000   0.003
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   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  -0.002   0.000  -0.002
  176        0.000   0.000   0.000   0.000
  177       -0.001  -0.009   0.000  -0.009
  178        0.009   0.122   0.000   0.131
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.007   0.000  -0.007
  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   0.001   0.000   0.001
  202       -0.000  -0.002   0.000  -0.002
  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   0.002
  206       -0.001  -0.017   0.000  -0.018
  207       -0.000  -0.000   0.000  -0.000
  208        0.008   0.068   4.207   4.283
--------------------------------------------------
tot          0.042  -0.254   4.207   3.995

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    178.9473: real time    180.3325
    FORNL :  cpu time      8.6054: real time      8.6842
    STRESS:  cpu time     26.8834: real time     27.2751
    FORCOR:  cpu time      0.1910: real time      0.1920
    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  -14655.59224-13290.60871-14451.90711   330.32848  -151.13766   906.46798
  Hartree  8642.44007  9769.48123  8699.10771   198.28651  -129.91200   716.09636
  E(xc)   -3260.62096 -3257.35538 -3260.43342    -1.09236    -0.08398     0.26060
  Local   -9831.62356-12304.16325-10058.75364  -526.24940   297.97060 -1620.58009
  n-local  -536.58395  -576.79523  -540.13586    14.28010     1.66776    -2.20454
  augment   652.11868   658.24178   651.94288    -3.32413    -1.40908    -0.41436
  Kinetic 19625.52593 19635.64830 19610.54517    -8.56623    -6.39989    -0.61000
  Fock    -3084.60405 -3082.34536 -3085.16367    -0.77064    -0.27436     0.27822
  -------------------------------------------------------------------------------------
  Total     -51.71970   -50.67625   -37.57756     2.89232    10.42139    -0.70583
  in kB     -27.34114   -26.78953   -19.86503     1.52900     5.50917    -0.37313
  external pressure =      -24.67 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
 -----------------------------------------------------------------------------------------------
   0.377E+01 -.226E+02 0.243E+02   -.408E+01 0.222E+02 -.239E+02   0.235E+00 0.319E+00 -.307E+00
   0.167E+01 -.544E+02 0.187E+02   -.181E+01 0.524E+02 -.184E+02   0.105E+00 0.146E+01 -.189E+00
   -.108E+02 0.177E+02 0.379E+02   0.103E+02 -.177E+02 -.372E+02   0.343E+00 0.488E-01 -.539E+00
   -.989E+00 0.621E+01 0.225E+02   0.523E+00 -.610E+01 -.221E+02   0.343E+00 -.829E-01 -.312E+00
   0.460E+01 -.598E+01 0.284E+02   -.486E+01 0.572E+01 -.278E+02   0.196E+00 0.193E+00 -.379E+00
   0.104E+02 -.176E+02 0.269E+02   -.105E+02 0.169E+02 -.263E+02   0.715E-01 0.500E+00 -.408E+00
   0.747E+01 -.367E+01 0.330E+02   -.782E+01 0.346E+01 -.324E+02   0.252E+00 0.152E+00 -.477E+00
   0.110E+02 0.169E+01 0.230E+02   -.113E+02 -.182E+01 -.225E+02   0.152E+00 0.986E-01 -.315E+00
   0.159E+01 0.326E+01 -.230E+02   -.132E+01 -.296E+01 0.225E+02   -.201E+00 -.227E+00 0.354E+00
   0.417E+00 0.143E+01 -.319E+02   -.143E+00 -.129E+01 0.312E+02   -.202E+00 -.101E+00 0.499E+00
   -.298E+01 0.571E+01 -.126E+02   0.329E+01 -.560E+01 0.123E+02   -.226E+00 -.813E-01 0.216E+00
   -.506E+01 0.121E+02 -.308E+02   0.529E+01 -.117E+02 0.302E+02   -.168E+00 -.297E+00 0.457E+00
   -.963E+01 0.324E+01 -.210E+02   0.995E+01 -.295E+01 0.206E+02   -.237E+00 -.214E+00 0.310E+00
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   0.148E+02 0.900E+01 -.149E+03   -.204E+02 -.106E+02 0.174E+03   0.453E+01 0.127E+01 -.206E+02
   0.208E+02 -.225E+01 -.162E+03   -.268E+02 0.203E+01 0.187E+03   0.487E+01 0.181E+00 -.200E+02
   0.612E+01 0.138E+02 -.135E+03   -.115E+02 -.135E+02 0.160E+03   0.433E+01 -.276E+00 -.203E+02
   0.125E+02 0.137E+02 -.152E+03   -.181E+02 -.142E+02 0.177E+03   0.454E+01 0.383E+00 -.202E+02
   0.118E+02 0.883E+01 -.146E+03   -.172E+02 -.976E+01 0.170E+03   0.432E+01 0.753E+00 -.199E+02
   0.101E+02 0.546E+01 -.152E+03   -.144E+02 -.628E+01 0.177E+03   0.351E+01 0.661E+00 -.201E+02
   0.178E+02 0.115E+02 -.141E+03   -.236E+02 -.108E+02 0.165E+03   0.475E+01 -.602E+00 -.201E+02
   0.137E+02 0.125E+02 -.149E+03   -.189E+02 -.134E+02 0.175E+03   0.421E+01 0.702E+00 -.203E+02
   -.705E+00 -.153E+02 0.149E+03   0.617E+01 0.160E+02 -.174E+03   -.443E+01 -.489E+00 0.201E+02
   -.815E+01 -.986E+01 0.145E+03   0.134E+02 0.103E+02 -.170E+03   -.428E+01 -.388E+00 0.202E+02
   -.128E+02 -.218E+01 0.149E+03   0.183E+02 0.294E+01 -.174E+03   -.448E+01 -.612E+00 0.203E+02
   -.126E+02 -.743E+01 0.150E+03   0.181E+02 0.862E+01 -.175E+03   -.452E+01 -.957E+00 0.202E+02
   -.249E+02 -.199E+02 0.149E+03   0.289E+02 0.207E+02 -.174E+03   -.324E+01 -.591E+00 0.201E+02
   -.147E+02 -.998E+01 0.144E+03   0.197E+02 0.104E+02 -.169E+03   -.401E+01 -.304E+00 0.203E+02
   -.147E+02 -.407E+01 0.136E+03   0.198E+02 0.488E+01 -.160E+03   -.408E+01 -.654E+00 0.196E+02
   -.689E+01 -.680E+01 0.147E+03   0.104E+02 0.127E+02 -.174E+03   -.281E+01 -.476E+01 0.213E+02
   -.105E+03 0.412E+02 -.740E+01   0.125E+03 -.478E+02 0.108E+02   -.161E+02 0.530E+01 -.278E+01
   -.123E+03 0.403E+02 -.133E+02   0.142E+03 -.502E+02 0.155E+02   -.158E+02 0.802E+01 -.173E+01
   -.713E+02 0.118E+03 0.437E+02   0.935E+02 -.124E+03 -.403E+02   -.181E+02 0.478E+01 -.283E+01
   -.107E+03 0.455E+02 -.817E+01   0.127E+03 -.525E+02 0.119E+02   -.160E+02 0.569E+01 -.298E+01
   -.109E+03 0.438E+02 -.559E+01   0.130E+03 -.503E+02 0.895E+01   -.163E+02 0.528E+01 -.271E+01
   -.107E+03 0.397E+02 -.122E+02   0.127E+03 -.447E+02 0.173E+02   -.156E+02 0.409E+01 -.414E+01
   -.110E+03 0.442E+02 -.143E+01   0.131E+03 -.511E+02 0.470E+01   -.169E+02 0.560E+01 -.264E+01
   -.106E+03 0.459E+02 -.928E+01   0.127E+03 -.527E+02 0.129E+02   -.165E+02 0.553E+01 -.293E+01
   0.115E+03 -.435E+02 0.228E+02   -.135E+03 0.496E+02 -.263E+02   0.162E+02 -.498E+01 0.282E+01
   0.109E+03 -.360E+02 0.501E+01   -.130E+03 0.423E+02 -.855E+01   0.164E+02 -.509E+01 0.286E+01
   0.108E+03 -.405E+02 0.113E+02   -.128E+03 0.470E+02 -.154E+02   0.163E+02 -.525E+01 0.325E+01
   0.107E+03 -.410E+02 0.265E+01   -.128E+03 0.467E+02 -.594E+01   0.167E+02 -.459E+01 0.265E+01
   0.105E+03 -.409E+02 0.136E+02   -.124E+03 0.473E+02 -.177E+02   0.158E+02 -.523E+01 0.327E+01
   0.103E+03 -.422E+02 0.676E+00   -.123E+03 0.489E+02 -.442E+01   0.160E+02 -.549E+01 0.302E+01
   0.101E+03 -.459E+02 0.175E+02   -.121E+03 0.524E+02 -.211E+02   0.160E+02 -.529E+01 0.295E+01
   0.107E+03 -.453E+02 0.153E+01   -.127E+03 0.518E+02 -.441E+01   0.163E+02 -.532E+01 0.232E+01
   -.669E+02 -.587E+02 0.691E+02   0.803E+02 0.656E+02 -.825E+02   -.109E+02 -.560E+01 0.109E+02
   -.686E+02 -.564E+02 0.722E+02   0.819E+02 0.633E+02 -.855E+02   -.108E+02 -.560E+01 0.108E+02
   -.704E+02 -.341E+02 0.721E+02   0.841E+02 0.410E+02 -.858E+02   -.111E+02 -.556E+01 0.111E+02
   -.772E+02 -.451E+02 0.802E+02   0.909E+02 0.517E+02 -.939E+02   -.111E+02 -.533E+01 0.111E+02
   -.761E+02 -.516E+02 0.713E+02   0.897E+02 0.582E+02 -.847E+02   -.110E+02 -.534E+01 0.108E+02
   -.742E+02 -.513E+02 0.754E+02   0.882E+02 0.585E+02 -.887E+02   -.114E+02 -.577E+01 0.108E+02
   -.743E+02 -.469E+02 0.713E+02   0.884E+02 0.534E+02 -.844E+02   -.115E+02 -.523E+01 0.106E+02
   -.718E+02 -.464E+02 0.755E+02   0.863E+02 0.529E+02 -.882E+02   -.118E+02 -.531E+01 0.102E+02
   0.778E+02 0.474E+02 -.741E+02   -.919E+02 -.540E+02 0.878E+02   0.114E+02 0.535E+01 -.111E+02
   0.878E+02 0.441E+02 -.771E+02   -.102E+03 -.506E+02 0.896E+02   0.113E+02 0.533E+01 -.101E+02
   0.727E+02 0.519E+02 -.675E+02   -.862E+02 -.592E+02 0.800E+02   0.109E+02 0.592E+01 -.101E+02
   0.731E+02 0.533E+02 -.758E+02   -.871E+02 -.603E+02 0.892E+02   0.113E+02 0.564E+01 -.108E+02
   0.721E+02 0.483E+02 -.753E+02   -.857E+02 -.551E+02 0.889E+02   0.110E+02 0.553E+01 -.110E+02
   0.606E+02 0.415E+02 -.818E+02   -.748E+02 -.479E+02 0.953E+02   0.115E+02 0.517E+01 -.109E+02
   0.920E+02 0.549E+02 -.782E+02   -.105E+03 -.624E+02 0.966E+02   0.103E+02 0.606E+01 -.150E+02
   0.716E+02 0.510E+02 -.773E+02   -.852E+02 -.574E+02 0.908E+02   0.111E+02 0.511E+01 -.109E+02
   -.269E+02 -.261E+02 -.121E+02   0.264E+02 0.253E+02 0.115E+02   0.484E+00 0.799E+00 0.692E+00
 -----------------------------------------------------------------------------------------------
   0.315E+01 -.413E+01 0.229E+01   -.504E-12 0.124E-12 0.247E-12   -.307E+01 0.279E+01 -.162E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59152      2.65350      4.95543         0.000935     -0.000113     -0.001773
      1.58204     -1.26851     11.90267        -0.001362      0.002829      0.001669
      1.79919     10.17056      4.99104         0.000461     -0.002224      0.002131
     -0.19000      6.57549     11.82775        -0.002040      0.003737      0.003784
     10.92239      2.64710      4.97558        -0.000324      0.001331     -0.000196
      8.94679     -1.04918     11.86292         0.000077     -0.000667     -0.003457
      9.13909     10.15615      5.02132         0.000068     -0.001839      0.000879
      7.17463      6.54620     11.82503        -0.001119      0.001609     -0.000367
     -0.05288      1.23148      1.90033        -0.000994      0.000029     -0.000091
     -2.04068     -2.46224      8.76074         0.001482     -0.001407     -0.000764
     -1.85815      8.70338      1.93784        -0.000917      0.000213     -0.000003
     -3.86026      5.10343      8.76300         0.002449      0.002387     -0.000754
      7.26868      1.21188      1.92557        -0.001185      0.002427      0.001678
      5.29668     -2.44364      8.75001         0.001449     -0.003557     -0.001127
      5.37612      8.51094      2.25013         0.000635      0.005646     -0.003792
      3.48888      5.13861      8.73447        -0.000026     -0.000696     -0.001440
      1.85659     -5.25795     12.33787         0.000111      0.001401     -0.000138
      2.03606      5.95062      5.46010        -0.000300     -0.000385      0.001258
     -0.11749      2.34654     12.29276         0.005937     -0.001611     -0.004399
     11.19473     -1.59122      5.45661         0.000339      0.001209     -0.003090
      9.17532     -5.23004     12.34267        -0.004083      0.003456      0.002816
      9.36287      5.93528      5.46573         0.001651     -0.004065      0.003245
      7.38711      2.29263     12.35015         0.004182      0.005080      0.002268
     -0.30244      5.45330      1.41000        -0.001202     -0.001592     -0.001354
     -2.28601      1.81110      8.27928        -0.001193     -0.001093      0.000928
     -2.10719     12.95805      1.40599         0.004616     -0.003515     -0.004433
     -4.09154      9.28600      8.29942        -0.000483     -0.000896     -0.002418
      7.02302      5.43834      1.42862        -0.004618     -0.000699      0.001057
      5.03437      1.79711      8.29252        -0.003111      0.004771      0.002106
      5.22930     12.94642      1.42152         0.002947     -0.001103      0.000887
      3.23036      9.33133      8.29041         0.001515      0.003238      0.000736
      3.82316      5.39676      1.17343         0.003927     -0.000228      0.000609
      1.83733      1.75822      8.06150        -0.001425      0.000222     -0.002077
      2.03298     12.91769      1.16975         0.002715     -0.000762     -0.001757
      0.03232      9.29129      8.02560         0.000509      0.001285     -0.004307
     11.15188      5.40098      1.17049         0.000014     -0.001178      0.001614
      9.18036      1.74364      8.06222         0.000445      0.002003      0.004656
      9.36053     12.93935      1.17506        -0.001412     -0.002104      0.004168
      7.36838      9.24562      8.07657        -0.000132      0.000504     -0.002178
     -0.27159     -1.51667      5.71180        -0.000333      0.004027     -0.000381
     -2.27874     -5.17470     12.56652        -0.000587     -0.002708      0.000477
     -2.09527      5.98781      5.69639         0.001086     -0.000679     -0.000573
     -4.07152      2.33213     12.58236        -0.002314     -0.001323     -0.006203
      7.11265     -1.53541      5.71353         0.001129      0.002651      0.000362
      5.04454     -5.17816     12.58997        -0.000083     -0.001790      0.005731
      5.23315      5.99680      5.70418         0.000378     -0.002510      0.000649
      3.40554      2.41031     12.56857        -0.003143     -0.002002      0.001060
      3.77166      2.43057      1.04613         0.000284     -0.001862      0.003343
      1.75161     -1.22246      8.02430         0.001079      0.003707     -0.000153
      1.98374      9.93655      1.08872        -0.002833      0.000757     -0.004441
     -0.01661      6.31338      7.93975         0.001506      0.001681     -0.001388
     11.09869      2.41325      1.07856         0.001990     -0.002043      0.001864
      9.17880     -1.24184      7.96741         0.000770      0.001724      0.001712
      9.32501      9.95206      1.11207        -0.003809     -0.001527     -0.007693
      7.31610      6.27174      7.95774         0.001319      0.000038      0.000676
     -0.23476      1.46658      5.79911        -0.000142      0.002303      0.002631
     -2.22340     -2.19582     12.67540         0.002111      0.001545     -0.001667
     -2.05811      8.96291      5.79372        -0.002295     -0.001797     -0.001130
     -4.02191      5.31109     12.68335         0.000124     -0.002480      0.000876
      7.08934      1.45172      5.81464         0.003418      0.001842      0.004665
      5.09368     -2.19788     12.69242        -0.001764     -0.001946     -0.002223
      5.29053      8.97718      5.82170        -0.002421     -0.000810      0.000538
      3.29941      5.36946     12.68647        -0.000096     -0.002723     -0.004134
      3.63109     -0.17973      2.70115        -0.000486     -0.005428     -0.001016
      1.62593     -3.85874      9.61660        -0.000792      0.001200     -0.000057
      1.83018      7.32059      2.73953        -0.000711     -0.002452      0.002751
     -0.15023      3.70503      9.58752         0.001506      0.001593      0.000396
     10.95954     -0.19590      2.74458        -0.003063      0.001547     -0.002110
      8.97806     -3.85226      9.62736         0.000607     -0.000999      0.000509
      9.15223      7.31552      2.74874        -0.002163      0.005433      0.002722
      7.16900      3.65655      9.62842         0.001249      0.000308     -0.000653
     -0.09049      4.07328      4.13164         0.000098     -0.001877      0.000975
     -2.08310      0.40566     10.99149         0.001406      0.002188     -0.001140
     -1.92230     11.55485      4.11524        -0.000352     -0.000495     -0.001535
     -3.88162      7.91969     11.01877         0.000021     -0.003644      0.000864
      7.22902      4.06428      4.14549         0.001646     -0.001430     -0.000879
      5.22918      0.39396     11.00296        -0.000171      0.007066      0.000324
      5.48909     11.57944      4.12773         0.000108      0.000239     -0.000825
      3.44112      7.95694     11.00637        -0.001479      0.004130     -0.000625
     -1.79120     -1.97375      5.83204         0.000571     -0.003456      0.000004
     -3.80364     -5.61709     12.70306        -0.002934      0.000404      0.001742
     -3.62045      5.54544      5.83926         0.000720      0.003691     -0.001368
     -5.59715      1.88496     12.72169        -0.000066     -0.000373     -0.002600
      5.61446     -2.05424      5.87659         0.001893     -0.001572      0.001575
      3.52306     -5.63822     12.72631        -0.000908      0.002159     -0.000406
      3.70500      5.56288      5.84041        -0.000460      0.001086      0.000268
      1.74388      1.93648     12.71399        -0.005931      0.002470      0.000868
      5.35319      5.84005      1.04221         0.003154     -0.004204      0.002334
      3.36706      2.18154      7.92484        -0.003222     -0.000960      0.000587
      3.56411     13.34132      1.03669         0.003620     -0.001938      0.003110
      1.56371      9.72027      7.89880         0.001046     -0.000306      0.000826
     12.67835      5.84437      1.03227         0.000679     -0.001366     -0.001512
     10.69845      2.21381      7.91954         0.000147     -0.001913     -0.000607
     10.88397     13.36646      1.01355        -0.000457      0.001948     -0.001344
      8.89315      9.68550      7.93028         0.000493     -0.002515     -0.000710
      3.90905      1.37307      2.26111         0.001215     -0.003299      0.002363
      1.81859     -2.26325      9.26860         0.001229      0.001888     -0.001602
      2.12482      8.88407      2.30921         0.000460      0.001090     -0.000554
      0.10771      5.26899      9.18319         0.000047      0.002370      0.002547
     11.20783      1.37408      2.32289        -0.000248     -0.000511      0.000148
      9.27969     -2.29103      9.20448        -0.001371      0.000395      0.001471
      9.40598      8.89017      2.32492         0.002515      0.004023     -0.003848
      7.43483      5.21616      9.18695        -0.000309     -0.002546     -0.002035
     -0.34293      2.50512      4.55523         0.000664     -0.001317      0.000521
     -2.32651     -1.15000     11.43316        -0.000319      0.001246     -0.005450
     -2.22735      9.99999      4.55250         0.000228     -0.000930      0.000410
     -4.16081      6.35811     11.45156         0.000715     -0.003415      0.003328
      6.96320      2.50220      4.58051         0.003028     -0.001730     -0.001214
      4.95078     -1.14992     11.45337        -0.002379      0.002726     -0.002318
      5.18906     10.02494      4.58278        -0.000580      0.001434      0.001548
      3.16013      6.39189     11.44553        -0.004209      0.001093     -0.000669
      5.03058      2.37825      0.08590        -0.003284     -0.003298     -0.001032
      3.05507     -1.33587      7.12814        -0.001049      0.002269     -0.000444
      3.26544      9.86955      0.12366         0.002532     -0.001872     -0.004676
      1.24869      6.23137      6.98721         0.002374     -0.001468      0.001163
     12.36032      2.32796      0.11989        -0.003269     -0.000023     -0.001089
     10.43478     -1.33391      7.00340         0.002169      0.000318      0.001260
     10.55203      9.86006      0.11823         0.007889      0.000592      0.005324
      8.57409      6.20081      6.99501         0.000409     -0.000776      0.000467
     -1.50230      1.55116      6.75011        -0.003299     -0.001065     -0.000291
     -3.48364     -2.10530     13.63278         0.001478      0.001510     -0.001884
     -3.30653      9.01885      6.77000        -0.000305      0.001778      0.000146
     -5.27924      5.36501     13.64546         0.003395      0.000456     -0.000222
      5.82669      1.52638      6.77251        -0.002478     -0.001205     -0.000493
      3.83087     -2.11367     13.64943        -0.002283     -0.000105      0.000898
      4.02048      9.05026      6.76465         0.001193      0.001535      0.002739
      2.03176      5.35206     13.63416         0.003221     -0.002794      0.001073
      4.86529     -1.07127      2.11581         0.004089     -0.001449     -0.000968
      2.87141     -4.67425      8.95699        -0.002229     -0.004020      0.001633
      3.06950      6.45734      2.12087        -0.000263     -0.002285     -0.001991
      1.09227      2.83137      9.01029        -0.001208     -0.001031      0.000426
     12.20377     -1.04888      2.12381         0.000865      0.002946      0.002545
     10.20084     -4.74479      9.02491        -0.000474     -0.002766      0.000707
     10.38004      6.45524      2.11351        -0.003667      0.002741     -0.002899
      8.39204      2.76953      9.02046        -0.004175     -0.001011      0.000046
     -1.32516      4.93564      4.75389         0.002374      0.004509     -0.003425
     -3.28579      1.29223     11.63499         0.000816     -0.002765      0.000770
     -3.08649     12.47909      4.77222        -0.001422      0.001085     -0.001080
     -5.10408      8.81041     11.62724         0.001582     -0.002487      0.001056
      6.00132      4.95023      4.75409         0.002758      0.001987     -0.003166
      3.94780      1.27543     11.61284        -0.006283      0.000723      0.001559
      4.29927     12.49800      4.73959         0.002447      0.000842      0.000025
      2.21472      8.82576     11.62914        -0.003511     -0.000103      0.002261
      3.70014     -0.16066      4.30137        -0.001798      0.001185     -0.001058
      1.73297     -3.93814     11.21137        -0.000360      0.005570      0.001438
      1.91640      7.28092      4.33425         0.000459      0.000452      0.003512
     -0.07203      3.65973     11.19990        -0.000446      0.000504      0.000353
     11.03418     -0.25601      4.34155        -0.000426     -0.000506     -0.003948
      9.03961     -3.89353     11.22766         0.000257      0.001706      0.001092
      9.23507      7.26903      4.34351        -0.000677     -0.001366      0.003788
      7.25203      3.61890     11.22932        -0.002059      0.000380     -0.001081
     -0.17049      4.12645      2.53266        -0.000074      0.000138      0.001052
     -2.15328      0.47461      9.40080         0.003894      0.002004      0.000827
     -2.02960     11.61608      2.51985         0.002459     -0.002374     -0.003473
     -3.95628      7.95626      9.42109        -0.003216      0.002049      0.001487
      7.14453      4.10834      2.54563        -0.002491      0.001362     -0.000074
      5.14635      0.45893      9.41651        -0.001066     -0.000471     -0.000624
      5.38595     11.60379      2.52829        -0.001455     -0.001689     -0.001135
      3.35407      7.99544      9.41019        -0.001577      0.001287     -0.000506
      3.65561      3.89317      1.75320        -0.001325      0.001081     -0.004888
      1.64096      0.26567      8.67718         0.003802      0.002875      0.000586
      1.87418     11.40662      1.75683         0.002914     -0.000328      0.007142
     -0.13616      7.78594      8.62149         0.002030      0.001078     -0.001318
     10.98907      3.89287      1.74997        -0.001053     -0.002687     -0.001940
      9.06775      0.23169      8.65000        -0.001486      0.002855     -0.000267
      9.19416     11.42736      1.76083        -0.001782     -0.005501      0.004946
      7.20942      7.73599      8.65925        -0.000007      0.000244     -0.002724
     -0.11410     -0.00886      5.12682        -0.001676      0.004556     -0.001633
     -2.11472     -3.66299     11.98586         0.000366     -0.000780      0.001852
     -1.93397      7.49364      5.10407         0.001130     -0.001536      0.002121
     -3.90118      3.83704     11.99853         0.001835     -0.000887      0.002276
      7.20218     -0.01976      5.13148        -0.002097      0.003529     -0.004064
      5.19424     -3.66654     12.00901        -0.001734     -0.004424      0.000906
      5.39241      7.50887      5.11229         0.000254     -0.001105      0.001958
      3.43994      3.88595     11.97750         0.001169     -0.003881     -0.000242
      1.31383      4.54528      4.72501        -0.002358      0.002089      0.000717
     -0.66359      0.88553     11.58963        -0.000002      0.001967     -0.001071
     -0.47854     11.95547      4.67073         0.001590     -0.004078     -0.001584
     -2.47128      8.36727     11.61873        -0.002732     -0.000066      0.003873
      8.63678      4.53119      4.72982        -0.000084      0.000157      0.001632
      6.59100      0.90753     11.63859         0.009316     -0.002726     -0.001282
      6.90576     12.02223      4.71106        -0.001461      0.000472      0.000953
      4.85004      8.40122     11.60279         0.001093      0.000390     -0.000775
      2.22987     -0.66910      2.12116        -0.003303     -0.002025      0.000032
      0.22646     -4.33956      9.02911         0.000202     -0.003765      0.000707
      0.42776      6.86608      2.13594        -0.001359      0.000243     -0.001586
     -1.55285      3.21312      9.02281         0.000980      0.000859      0.002766
      9.56719     -0.68052      2.13237        -0.001721     -0.001581     -0.000463
      7.57003     -4.30248      9.02330         0.001768      0.001477     -0.000977
      7.74044      6.85664      2.15650        -0.001798      0.002060     -0.001509
      5.75452      3.19207      9.05181         0.004200     -0.001913      0.001432
      1.15238      1.78455      6.58769         0.003571     -0.000504     -0.003220
     -0.82433     -1.87527     13.44821         0.000005     -0.003440      0.004436
     -0.65506      9.29869      6.54746        -0.002044      0.000182     -0.003307
     -2.61986      5.62566     13.44872        -0.002355     -0.001599      0.000694
      8.48447      1.76153      6.59032         0.006156     -0.000046      0.003061
      6.49271     -1.87165     13.44977        -0.002056      0.000828      0.001506
      6.68391      9.26888      6.59811        -0.002962      0.001467      0.000484
      4.68963      5.65560     13.45951         0.001481     -0.000303     -0.002919
      2.37086      2.11683      0.28707         0.003188     -0.000362     -0.001701
      0.38716     -1.53160      7.20128        -0.000121     -0.002266      0.001461
      0.60993      9.60663      0.29219        -0.007184     -0.001394     -0.002670
     -1.40892      5.97785      7.17437         0.000303     -0.002275     -0.000133
      9.70105      2.09958      0.30692         0.004802      0.005579      0.000381
      7.78979     -1.54215      7.18947        -0.000716     -0.001654      0.003688
      7.91297      9.64252      0.30687        -0.004425      0.003794     -0.001089
      5.91570      5.97617      7.18236         0.002304     -0.001807      0.000225
      3.85487     -1.58202      5.47544        -0.000799      0.001387      0.001152
 -----------------------------------------------------------------------------------
    total drift:                                0.005435      0.007786     -0.001880


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.08191745 eV

  energy  without entropy=    -2095.08191745  energy(sigma->0) =    -2095.08191745



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


    POTLOK:  cpu time      0.3082: real time      0.3101


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


 writing wavefunctions
     LOOP+:  cpu time    926.7893: real time    943.8328
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.096
    2        0.039   6.050   0.039   6.128
    3        0.035   6.038   0.033   6.106
    4        0.033   6.034   0.032   6.099
    5        0.033   6.033   0.031   6.098
    6        0.033   6.034   0.031   6.098
    7        0.034   6.036   0.032   6.103
    8        0.032   6.031   0.030   6.094
    9        0.033   6.032   0.031   6.096
   10        0.033   6.034   0.032   6.099
   11        0.033   6.033   0.031   6.097
   12        0.034   6.035   0.032   6.100
   13        0.032   6.030   0.030   6.092
   14        0.034   6.037   0.033   6.104
   15        0.035   6.039   0.034   6.108
   16        0.033   6.034   0.032   6.100
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.433   0.469   0.000   0.902
   20        0.424   0.468   0.000   0.892
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.421   0.465   0.000   0.886
   24        0.422   0.466   0.000   0.888
   25        0.422   0.467   0.000   0.889
   26        0.424   0.469   0.000   0.892
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.891
   29        0.423   0.469   0.000   0.892
   30        0.422   0.465   0.000   0.888
   31        0.422   0.466   0.000   0.889
   32        0.665   1.027   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.663   1.025   0.000   1.688
   35        0.663   1.022   0.000   1.685
   36        0.663   1.023   0.000   1.686
   37        0.663   1.024   0.000   1.688
   38        0.664   1.026   0.000   1.690
   39        0.664   1.027   0.000   1.691
   40        0.664   1.028   0.000   1.691
   41        0.664   1.026   0.000   1.689
   42        0.664   1.026   0.000   1.689
   43        0.662   1.023   0.000   1.685
   44        0.667   1.032   0.000   1.699
   45        0.664   1.026   0.000   1.690
   46        0.663   1.024   0.000   1.687
   47        0.671   1.029   0.000   1.700
   48        0.668   1.033   0.000   1.701
   49        0.669   1.031   0.000   1.699
   50        0.664   1.024   0.000   1.688
   51        0.665   1.026   0.000   1.692
   52        0.665   1.025   0.000   1.689
   53        0.667   1.030   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.665   1.026   0.000   1.691
   56        0.665   1.027   0.000   1.692
   57        0.665   1.025   0.000   1.690
   58        0.665   1.026   0.000   1.691
   59        0.666   1.027   0.000   1.693
   60        0.665   1.026   0.000   1.691
   61        0.666   1.027   0.000   1.693
   62        0.666   1.028   0.000   1.694
   63        0.666   1.029   0.000   1.695
   64        0.669   1.030   0.000   1.699
   65        0.668   1.030   0.000   1.698
   66        0.668   1.027   0.000   1.694
   67        0.667   1.028   0.000   1.695
   68        0.666   1.025   0.000   1.691
   69        0.666   1.024   0.000   1.690
   70        0.666   1.023   0.000   1.689
   71        0.666   1.025   0.000   1.691
   72        0.666   1.025   0.000   1.691
   73        0.666   1.024   0.000   1.690
   74        0.669   1.029   0.000   1.698
   75        0.667   1.025   0.000   1.692
   76        0.666   1.025   0.000   1.691
   77        0.667   1.023   0.000   1.690
   78        0.668   1.028   0.000   1.695
   79        0.668   1.027   0.000   1.695
   80        1.557   3.701   0.000   5.259
   81        1.557   3.698   0.000   5.255
   82        1.557   3.698   0.000   5.255
   83        1.556   3.694   0.000   5.250
   84        1.561   3.651   0.000   5.213
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.254
   87        1.592   3.360   0.000   4.952
   88        1.556   3.696   0.000   5.252
   89        1.557   3.699   0.000   5.255
   90        1.556   3.697   0.000   5.253
   91        1.556   3.697   0.000   5.253
   92        1.556   3.696   0.000   5.253
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.559   3.737   0.000   5.295
   97        1.558   3.731   0.000   5.289
   98        1.557   3.731   0.000   5.289
   99        1.558   3.731   0.000   5.289
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.731   0.000   5.288
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.732   0.000   5.290
  106        1.558   3.728   0.000   5.286
  107        1.557   3.730   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.732   0.000   5.290
  110        1.557   3.732   0.000   5.289
  111        1.558   3.731   0.000   5.289
  112        1.558   3.705   0.000   5.263
  113        1.561   3.653   0.000   5.214
  114        1.557   3.697   0.000   5.254
  115        1.557   3.702   0.000   5.260
  116        1.557   3.701   0.000   5.258
  117        1.558   3.702   0.000   5.259
  118        1.558   3.702   0.000   5.260
  119        1.557   3.702   0.000   5.260
  120        1.557   3.703   0.000   5.260
  121        1.557   3.701   0.000   5.259
  122        1.557   3.703   0.000   5.261
  123        1.558   3.704   0.000   5.261
  124        1.557   3.704   0.000   5.261
  125        1.558   3.704   0.000   5.261
  126        1.558   3.703   0.000   5.261
  127        1.558   3.698   0.000   5.256
  128        1.556   3.746   0.000   5.301
  129        1.555   3.745   0.000   5.301
  130        1.556   3.747   0.000   5.303
  131        1.556   3.746   0.000   5.302
  132        1.556   3.748   0.000   5.304
  133        1.556   3.747   0.000   5.303
  134        1.555   3.746   0.000   5.301
  135        1.555   3.747   0.000   5.302
  136        1.556   3.747   0.000   5.302
  137        1.555   3.747   0.000   5.303
  138        1.555   3.751   0.000   5.306
  139        1.555   3.746   0.000   5.302
  140        1.556   3.746   0.000   5.301
  141        1.559   3.725   0.000   5.284
  142        1.556   3.753   0.000   5.309
  143        1.556   3.749   0.000   5.305
  144        1.564   3.637   0.000   5.201
  145        1.560   3.696   0.000   5.255
  146        1.560   3.687   0.000   5.247
  147        1.560   3.691   0.000   5.251
  148        1.559   3.686   0.000   5.245
  149        1.559   3.687   0.000   5.246
  150        1.560   3.687   0.000   5.247
  151        1.559   3.686   0.000   5.245
  152        1.559   3.687   0.000   5.246
  153        1.560   3.687   0.000   5.247
  154        1.559   3.686   0.000   5.245
  155        1.560   3.688   0.000   5.247
  156        1.559   3.687   0.000   5.246
  157        1.560   3.689   0.000   5.249
  158        1.559   3.682   0.000   5.241
  159        1.559   3.687   0.000   5.246
  160        1.562   3.725   0.000   5.287
  161        1.561   3.721   0.000   5.282
  162        1.561   3.726   0.000   5.288
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.561   3.724   0.000   5.285
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.285
  170        1.561   3.723   0.000   5.285
  171        1.561   3.724   0.000   5.285
  172        1.561   3.724   0.000   5.285
  173        1.561   3.725   0.000   5.287
  174        1.561   3.721   0.000   5.281
  175        1.564   3.725   0.000   5.289
  176        1.559   3.694   0.000   5.253
  177        1.560   3.689   0.000   5.249
  178        1.564   3.640   0.000   5.204
  179        1.559   3.694   0.000   5.254
  180        1.560   3.694   0.000   5.254
  181        1.559   3.694   0.000   5.253
  182        1.560   3.692   0.000   5.252
  183        1.560   3.694   0.000   5.253
  184        1.559   3.694   0.000   5.254
  185        1.560   3.696   0.000   5.256
  186        1.559   3.693   0.000   5.253
  187        1.560   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.692   0.000   5.251
  191        1.559   3.693   0.000   5.252
  192        1.559   3.734   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.731   0.000   5.290
  195        1.559   3.731   0.000   5.290
  196        1.559   3.733   0.000   5.292
  197        1.559   3.732   0.000   5.291
  198        1.560   3.735   0.000   5.295
  199        1.560   3.736   0.000   5.295
  200        1.560   3.735   0.000   5.295
  201        1.559   3.735   0.000   5.294
  202        1.559   3.733   0.000   5.292
  203        1.560   3.734   0.000   5.293
  204        1.559   3.733   0.000   5.292
  205        1.561   3.738   0.000   5.299
  206        1.562   3.725   0.000   5.287
  207        1.559   3.733   0.000   5.292
  208        0.442   0.675   5.757   6.874
--------------------------------------------------
tot        238.817 628.415   6.271 873.503



 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        0.002   0.003   0.000   0.005
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.004   0.009   0.000   0.012
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50       -0.000  -0.000   0.000  -0.001
   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   0.005   0.000   0.007
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.001   0.000  -0.001
   84        0.009   0.102   0.000   0.111
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.015  -0.719   0.000  -0.734
   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   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.003   0.000   0.003
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.009   0.104   0.000   0.113
  114       -0.001  -0.016   0.000  -0.017
  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  -0.003   0.000  -0.003
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.001   0.000  -0.001
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.001   0.000  -0.001
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.002  -0.038   0.000  -0.040
  142        0.000   0.002   0.000   0.002
  143        0.000  -0.000   0.000  -0.000
  144        0.008   0.118   0.000   0.126
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000  -0.001   0.000  -0.001
  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   0.002   0.000   0.003
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.002   0.000   0.003
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   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  -0.002   0.000  -0.002
  176        0.000   0.000   0.000   0.000
  177       -0.001  -0.009   0.000  -0.009
  178        0.009   0.122   0.000   0.131
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.007   0.000  -0.007
  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   0.001   0.000   0.001
  202       -0.000  -0.002   0.000  -0.002
  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   0.002
  206       -0.001  -0.017   0.000  -0.018
  207       -0.000  -0.000   0.000  -0.000
  208        0.008   0.068   4.207   4.283
--------------------------------------------------
tot          0.042  -0.254   4.207   3.995


 total amount of memory used by VASP MPI-rank0  1186796. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      77297. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      954.012
                            User time (sec):      918.746
                          System time (sec):       35.267
                         Elapsed time (sec):      983.094
  
                   Maximum memory used (kb):     1937492.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1674100
                          Major page faults:           50
                 Voluntary context switches:       114050
