 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.08  06:20:15
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   96 groups


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


 INCAR:
   AEXX = 0.385000
   ENCUT = 520.000000
   HFSCREEN = 0.200000
   NELECT = 1124.000000
   SIGMA = 0.050000
   EDIFF = 1.00e-06
   ALGO = All
   PREC = Normal
   PRECFOCK = Fast
   IBRION = -1
   ICHARG = 1
   ISIF = 2
   ISMEAR = 0
   ISPIN = 2
   ISTART = 1
   ISYM = 0
   KPAR = 1
   LORBIT = 11
   NELM = 100
   NSW = 0
   NUPDOWN = 6
   MAGMOM = 143*0.0000 1*1.0000 63*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  0.434  0.367  0.364-  86 2.84 176 2.84  89 3.02 192 3.07 124 3.12  96 3.15 140 3.15 144 3.19
                           160 3.40 108 3.41  18 3.51  46 3.60  33 3.69  29 3.76  60 3.85  76 3.91
   2  0.431  0.354  0.864-  97 2.90  88 2.95 177 2.97 145 3.01  87 3.02 193 3.03 125 3.07 141 3.33
                           109 3.39 161 3.45  32 3.62  65 3.64  19 3.67  28 3.70  61 3.77  47 3.78
   3  0.434  0.844  0.361- 146 2.83  98 2.91 126 2.94  91 2.97 178 3.06  84 3.07 194 3.09 110 3.33
                           142 3.44 162 3.49  66 3.52  31 3.65  35 3.66  62 3.66 208 3.67  44 3.90
   4  0.432  0.851  0.860-  99 2.92 147 2.95 179 2.98  85 3.01  90 3.01 127 3.04 195 3.07 143 3.32
                           111 3.36 163 3.46  67 3.59  17 3.66  34 3.66  30 3.73  63 3.74  45 3.78
   5  0.931  0.353  0.362-  93 2.95 100 2.98 148 2.99 180 2.99  82 3.00 120 3.08 196 3.09 136 3.31
                           104 3.42 164 3.45  68 3.63  37 3.65  22 3.67  25 3.71  42 3.76  56 3.79
   6  0.931  0.352  0.862- 149 2.96 101 2.97 181 2.98  92 2.98  83 3.02 197 3.06 121 3.07 137 3.32
                           105 3.39 165 3.44  69 3.62  36 3.66  23 3.67  24 3.71  57 3.77  43 3.78
   7  0.928  0.849  0.364- 182 2.92 150 2.92  95 2.97 102 2.98 198 3.01  80 3.06 122 3.07 106 3.34
                           138 3.44 166 3.51  70 3.59  39 3.63  20 3.68  27 3.71  58 3.77  40 3.87
   8  0.927  0.851  0.858- 183 2.94 103 2.94 151 2.98  94 3.02  81 3.04 199 3.05 123 3.15 139 3.34
                           167 3.38 107 3.40  71 3.61  21 3.66  38 3.68  26 3.75  41 3.80  59 3.82
   9  0.062  0.151  0.137- 152 2.92 116 2.94 104 2.95  81 2.97  94 3.07 184 3.12 200 3.13 100 3.28
                           132 3.29 168 3.50  72 3.60  21 3.64  52 3.65  41 3.69  26 3.79  38 3.80
  10  0.069  0.148  0.640- 105 2.96 185 2.97 153 2.99  95 3.03  80 3.03 117 3.03 201 3.04 133 3.32
                           101 3.34 169 3.41  73 3.62  27 3.68  40 3.68  53 3.71  20 3.73  39 3.79
  11  0.066  0.644  0.137- 186 2.95  92 2.97  83 2.98 106 3.00 154 3.00 118 3.06 202 3.07 134 3.25
                           102 3.37 170 3.45  74 3.61  24 3.63  43 3.66  23 3.71  36 3.72  54 3.77
  12  0.069  0.648  0.638- 155 2.95 187 2.97  82 2.98 107 2.98  93 3.03 203 3.03 119 3.07 135 3.32
                           103 3.38 171 3.47  75 3.62  42 3.64  25 3.67  22 3.71  55 3.77  37 3.78
  13  0.578  0.152  0.136- 188 2.92 156 2.92 204 2.92  85 2.94 108 2.99  90 3.10 112 3.12 128 3.46
                            96 3.50 172 3.50  45 3.57  76 3.60  30 3.69  17 3.72  48 3.88  34 3.91
  14  0.578  0.150  0.649- 189 2.87 109 2.89 157 2.97  91 3.03  84 3.11 205 3.14 113 3.15 129 3.29
                           173 3.29  97 3.57  77 3.57  31 3.61 208 3.72  61 3.79  35 3.79  44 3.80
  15  0.571  0.648  0.137- 158 2.95 190 2.96  87 2.97 110 2.98  88 3.02 206 3.02 114 3.08 130 3.36
                            98 3.41 174 3.48  78 3.60  47 3.63  28 3.66  19 3.72  32 3.79  50 3.79
  16  0.570  0.649  0.640- 111 2.93 159 2.97  86 2.99 191 3.00  89 3.03 207 3.05 115 3.10 131 3.28
                           175 3.41  99 3.42  79 3.60  46 3.66  29 3.69  18 3.74  33 3.77  51 3.81
  17  0.392  0.086  0.897- 145 1.73 112 1.74 179 1.74  85 1.75  65 3.05  75 3.13  45 3.20  48 3.22
                             4 3.66  13 3.72   2 4.29
  18  0.391  0.590  0.398- 115 1.74 146 1.74 176 1.75  86 1.76  66 3.06  72 3.13  46 3.21  51 3.24
                             1 3.51  16 3.74   3 4.11
  19  0.391  0.588  0.896- 177 1.74 114 1.74 147 1.75  87 1.75  67 3.06  73 3.13  47 3.20  50 3.24
                             2 3.67  15 3.72   4 4.26
  20  0.893  0.087  0.396- 117 1.74 182 1.75 148 1.75  80 1.75  68 3.06  78 3.11  40 3.19  53 3.24
                             7 3.68  10 3.73   5 4.29
  21  0.891  0.088  0.897- 116 1.74 149 1.74 183 1.74  81 1.76  69 3.05  79 3.13  41 3.20  52 3.24
                             9 3.64   8 3.66   6 4.26
  22  0.891  0.588  0.397- 119 1.74 180 1.75 150 1.75  82 1.75  70 3.06  76 3.14  42 3.20  55 3.24
                             5 3.67  12 3.71   7 4.21
  23  0.891  0.587  0.897- 118 1.74 181 1.74 151 1.75  83 1.76  71 3.05  77 3.13  43 3.20  54 3.24
                             6 3.67  11 3.71   8 4.29
  24  0.109  0.412  0.103- 121 1.74 186 1.74 152 1.75  92 1.75  72 3.06  66 3.13  36 3.21  57 3.24
                            11 3.63   6 3.71   9 4.20
  25  0.109  0.413  0.603- 120 1.74 187 1.75 153 1.75  93 1.76  73 3.06  67 3.13  37 3.19  56 3.25
                            12 3.67   5 3.71  10 4.29
  26  0.104  0.909  0.102- 123 1.73  94 1.74 154 1.74 184 1.78  74 3.06  64 3.14  38 3.17   8 3.75
                             9 3.79  11 4.28
  27  0.108  0.911  0.604- 122 1.74 185 1.74 155 1.74  95 1.75  75 3.05  65 3.14  39 3.20  58 3.24
                            10 3.68   7 3.71  12 4.24
  28  0.609  0.413  0.104- 125 1.74 190 1.74 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.24
                            15 3.66   2 3.70  13 4.20
  29  0.609  0.411  0.603- 191 1.74 157 1.75 124 1.75  89 1.75  77 3.05  71 3.14  33 3.21  60 3.23
                            16 3.69   1 3.76  14 4.31
  30  0.610  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.76  78 3.05  68 3.12  34 3.20  63 3.24
                            13 3.69   4 3.73  15 4.25
  31  0.609  0.913  0.602- 126 1.74 159 1.74 189 1.75  91 1.76  79 3.06  69 3.13  35 3.22  62 3.24
                            14 3.61   3 3.65  16 4.28
  32  0.383  0.401  0.085-  88 1.59 130 1.61 193 1.63 160 1.63  48 2.96  57 3.08  28 3.20   2 3.62
                            15 3.79
  33  0.383  0.403  0.586-  89 1.59 131 1.61 161 1.63 192 1.63  49 2.99  56 3.07  29 3.21   1 3.69
                            16 3.77
  34  0.384  0.897  0.083-  90 1.58 162 1.62 195 1.62 128 1.64  50 2.97  59 3.07  64 3.15  30 3.20
                             4 3.66  13 3.91
  35  0.382  0.902  0.584-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.99  58 3.07  31 3.22   3 3.66
                            14 3.79
  36  0.883  0.400  0.085-  92 1.60 134 1.61 164 1.63 197 1.63  52 2.98  61 3.07  24 3.21   6 3.66
                            11 3.72
  37  0.884  0.400  0.586-  93 1.59 135 1.61 165 1.63 196 1.63  53 2.98  60 3.10  25 3.19   5 3.65
                            12 3.78
  38  0.881  0.900  0.084-  94 1.60 132 1.61 166 1.62 199 1.63  54 2.99  63 3.07  26 3.17   8 3.68
                             9 3.80
  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 3.63
                            10 3.79
  40  0.119  0.101  0.416-  80 1.59 138 1.61 168 1.62 201 1.63  56 2.98  49 3.09  20 3.19  10 3.68
                             7 3.87
  41  0.117  0.100  0.914-  81 1.59 139 1.61 169 1.62 200 1.64  57 2.99  48 3.07  21 3.20   9 3.69
                             8 3.80
  42  0.116  0.599  0.415-  82 1.59 136 1.61 170 1.63 203 1.63  58 2.98  51 3.07  22 3.20  12 3.64
                             5 3.76
  43  0.117  0.599  0.915-  83 1.59 137 1.61 171 1.63 202 1.63  59 2.99  50 3.07  23 3.20  11 3.66
                             6 3.78
  44  0.624  0.099  0.415- 142 1.60  84 1.61 205 1.62 172 1.62  60 2.99  53 3.06  14 3.80   3 3.90

  45  0.617  0.100  0.914-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.98  52 3.08  17 3.20  13 3.57
                             4 3.78
  46  0.617  0.601  0.416-  86 1.60 140 1.61 174 1.62 207 1.63  62 2.98  55 3.08  18 3.21   1 3.60
                            16 3.66
  47  0.617  0.600  0.914-  87 1.59 141 1.61 175 1.63 206 1.63  63 2.98  54 3.08  19 3.20  15 3.63
                             2 3.78
  48  0.328  0.200  0.075- 112 1.58 160 1.62 200 1.62  96 1.64  32 2.96  64 3.05  41 3.07  17 3.22
                            13 3.88   1 4.00   9 4.22
  49  0.326  0.204  0.586- 113 1.60  97 1.61 161 1.62 201 1.62  33 2.99  65 3.08  40 3.09   2 3.84
                            14 3.94  10 4.04
  50  0.327  0.697  0.078- 114 1.58  98 1.62 202 1.62 162 1.63  34 2.97  43 3.07  66 3.09  19 3.24
                            15 3.79   3 3.91  11 4.15
  51  0.327  0.701  0.579- 115 1.59  99 1.63 203 1.63 163 1.63  35 2.99  42 3.07  67 3.09  18 3.24
                            16 3.81   4 3.88  12 4.09
  52  0.828  0.199  0.078- 116 1.59 204 1.63 164 1.63 100 1.63  36 2.98  45 3.08  68 3.10  21 3.24
                             9 3.65   5 3.92  13 3.97
  53  0.833  0.199  0.579- 117 1.59 101 1.62 165 1.62 205 1.63  37 2.98  44 3.06  69 3.10  20 3.24
                            10 3.71   6 3.90  14 4.14
  54  0.827  0.698  0.078- 118 1.59 102 1.63 206 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.77   7 3.94  15 4.07
  55  0.828  0.698  0.578- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.98  46 3.08  71 3.10  22 3.24
                            12 3.77   8 3.86  16 4.11
  56  0.174  0.302  0.422- 120 1.58 104 1.62 192 1.63 168 1.63  40 2.98  33 3.07  72 3.10  25 3.25
                             5 3.79   9 3.93   1 4.14
  57  0.172  0.302  0.922- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.99  32 3.08  73 3.10  24 3.24
                             6 3.77  10 3.89   2 4.09
  58  0.170  0.800  0.422- 122 1.58 170 1.62 194 1.63 106 1.63  42 2.98  35 3.07  74 3.08  27 3.24
                             7 3.77  11 3.93   3 4.19
  59  0.173  0.802  0.922- 123 1.59 107 1.62 171 1.62 195 1.63  43 2.99  34 3.07  75 3.09   8 3.82
                            12 3.92   4 4.14
  60  0.672  0.302  0.423- 124 1.59 196 1.62 108 1.62 172 1.63  44 2.99  37 3.10  76 3.10  29 3.23
                             1 3.85  13 3.95   5 4.13
  61  0.672  0.302  0.923- 125 1.59 109 1.62 197 1.63 173 1.63  45 2.98  36 3.07  77 3.10  28 3.24
                             2 3.77  14 3.79   6 4.12
  62  0.673  0.802  0.422- 126 1.59 198 1.62 110 1.63 174 1.63  46 2.98  39 3.08  78 3.10  31 3.24
                             3 3.66  15 3.93   7 4.05
  63  0.672  0.801  0.920- 127 1.59 111 1.63 199 1.63 175 1.63  47 2.98  38 3.07  79 3.10  30 3.24
                             4 3.74  16 3.87   8 4.09
  64  0.318  0.077  0.185- 184 1.57 128 1.59  96 1.60 144 1.70  48 3.05  26 3.14  34 3.15   1 3.92
                            13 4.08   9 4.15
  65  0.321  0.084  0.701- 185 1.59 145 1.60 129 1.63  97 1.65  17 3.05  49 3.08  27 3.14   2 3.64
                            10 4.02  14 4.03
  66  0.322  0.584  0.199- 186 1.59 146 1.60 130 1.63  98 1.64  18 3.06  50 3.09  24 3.13   3 3.52
                            15 4.02  11 4.05
  67  0.322  0.586  0.699- 187 1.59 147 1.60 131 1.63  99 1.65  19 3.06  51 3.09  25 3.13   4 3.59
                            16 3.98  12 4.03
  68  0.823  0.084  0.199- 188 1.60 148 1.60 132 1.63 100 1.65  20 3.06  52 3.10  30 3.12   5 3.63
                             9 3.91  13 3.96
  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 3.62
                            14 3.94  10 3.96
  70  0.822  0.584  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.06  54 3.10  28 3.13   7 3.59
                            11 3.94  15 4.03
  71  0.823  0.583  0.699- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.14   8 3.61
                            12 3.98  16 4.06
  72  0.178  0.417  0.301- 176 1.60 152 1.60 136 1.63 104 1.65  24 3.06  56 3.10  18 3.13   9 3.60
                             1 3.97   5 3.99
  73  0.177  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.65  25 3.06  57 3.10  19 3.13  10 3.62
                             6 3.98   2 4.05
  74  0.171  0.911  0.299- 154 1.59 178 1.61 138 1.62 106 1.63  26 3.06  58 3.08  11 3.61   7 3.96
                             3 4.21
  75  0.178  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.09  17 3.13  12 3.62
                             8 3.99   4 4.07
  76  0.676  0.417  0.302- 180 1.59 156 1.60 140 1.63 108 1.65  28 3.06  60 3.10  22 3.14  13 3.60
                             1 3.91   5 4.06
  77  0.677  0.417  0.801- 181 1.59 157 1.60 141 1.63 109 1.65  29 3.05  61 3.10  23 3.13  14 3.57
                             2 3.99   6 4.06
  78  0.681  0.915  0.299- 182 1.59 158 1.60 142 1.63 110 1.64  30 3.05  62 3.10  20 3.11  15 3.60
                             7 3.98   3 4.01
  79  0.678  0.916  0.800- 183 1.60 159 1.60 143 1.63 111 1.65  31 3.06  63 3.10  21 3.13  16 3.60
                             4 3.96   8 4.01
  80  0.011  0.074  0.423-  40 1.59  20 1.75  10 3.03   7 3.06
  81  0.010  0.076  0.925-  41 1.59  21 1.76   9 2.97   8 3.04
  82  0.009  0.574  0.424-  42 1.59  22 1.75  12 2.98   5 3.00
  83  0.009  0.575  0.925-  43 1.59  23 1.76  11 2.98   6 3.02
  84  0.517  0.070  0.426-  44 1.61 208 1.81   3 3.07  14 3.11
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.94   4 3.01
  86  0.509  0.577  0.426-  46 1.60  18 1.76   1 2.84  16 2.99
  87  0.509  0.576  0.924-  47 1.59  19 1.75  15 2.97   2 3.02
  88  0.491  0.426  0.076-  32 1.59  28 1.76   2 2.95  15 3.02
  89  0.491  0.425  0.577-  33 1.59  29 1.75   1 3.02  16 3.03
  90  0.492  0.924  0.076-  34 1.58  30 1.76   4 3.01  13 3.10
  91  0.490  0.925  0.574-  35 1.60  31 1.76   3 2.97  14 3.03
  92  0.990  0.425  0.075-  36 1.60  24 1.75  11 2.97   6 2.98
  93  0.991  0.425  0.573-  37 1.59  25 1.76   5 2.95  12 3.03
  94  0.989  0.925  0.074-  38 1.60  26 1.74   8 3.02   9 3.07
  95  0.990  0.924  0.577-  39 1.59  27 1.75   7 2.97  10 3.03
  96  0.353  0.170  0.164-  64 1.60  48 1.64   1 3.15  13 3.50
  97  0.350  0.178  0.675-  49 1.61  65 1.65   2 2.90  14 3.57
  98  0.354  0.672  0.168-  50 1.62  66 1.64   3 2.91  15 3.41
  99  0.353  0.676  0.669-  51 1.63  67 1.65   4 2.92  16 3.42
 100  0.854  0.173  0.168-  52 1.63  68 1.65   5 2.98   9 3.28
 101  0.857  0.172  0.669-  53 1.62  69 1.65   6 2.97  10 3.34
 102  0.854  0.673  0.168-  54 1.63  70 1.65   7 2.98  11 3.37
 103  0.854  0.672  0.668-  55 1.62  71 1.64   8 2.94  12 3.38
 104  0.148  0.327  0.332-  56 1.62  72 1.65   9 2.95   5 3.42
 105  0.146  0.328  0.832-  57 1.62  73 1.65  10 2.96   6 3.39
 106  0.139  0.825  0.331-  74 1.63  58 1.63  11 3.00   7 3.34
 107  0.145  0.828  0.833-  59 1.62  75 1.64  12 2.98   8 3.40
 108  0.645  0.328  0.333-  60 1.62  76 1.65  13 2.99   1 3.41
 109  0.645  0.328  0.833-  61 1.62  77 1.65  14 2.89   2 3.39
 110  0.648  0.827  0.331-  62 1.63  78 1.64  15 2.98   3 3.33
 111  0.645  0.827  0.830-  63 1.63  79 1.65  16 2.93   4 3.36
 112  0.387  0.160  0.008-  48 1.58  17 1.74  13 3.12
 113  0.387  0.163  0.519-  49 1.60 208 1.80  14 3.15
 114  0.385  0.659  0.008-  50 1.58  19 1.74  15 3.08
 115  0.384  0.662  0.509-  51 1.59  18 1.74  16 3.10
 116  0.886  0.159  0.009-  52 1.59  21 1.74   9 2.94
 117  0.889  0.158  0.509-  53 1.59  20 1.74  10 3.03
 118  0.885  0.659  0.008-  54 1.59  23 1.74  11 3.06
 119  0.885  0.660  0.508-  55 1.59  22 1.74  12 3.07
 120  0.116  0.341  0.492-  56 1.58  25 1.74   5 3.08
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.07
 122  0.114  0.839  0.493-  58 1.58  27 1.74   7 3.07
 123  0.118  0.843  0.994-  59 1.59  26 1.73   8 3.15
 124  0.611  0.338  0.490-  60 1.59  29 1.75   1 3.12
 125  0.615  0.340  0.993-  61 1.59  28 1.74   2 3.07
 126  0.614  0.842  0.490-  62 1.59  31 1.74   3 2.94
 127  0.615  0.841  0.991-  63 1.59  30 1.74   4 3.04
 128  0.375  0.002  0.153-  64 1.59  34 1.64  13 3.46
 129  0.374  0.007  0.651-  35 1.61  65 1.63  14 3.29
 130  0.374  0.504  0.155-  32 1.61  66 1.63  15 3.36
 131  0.375  0.507  0.653-  33 1.61  67 1.63  16 3.28
 132  0.874  0.004  0.153-  38 1.61  68 1.63   9 3.29
 133  0.875  0.003  0.656-  39 1.61  69 1.63  10 3.32
 134  0.875  0.504  0.154-  36 1.61  70 1.63  11 3.25
 135  0.876  0.503  0.655-  37 1.61  71 1.63  12 3.32
 136  0.126  0.496  0.347-  42 1.61  72 1.63   5 3.31
 137  0.126  0.497  0.846-  43 1.61  73 1.63   6 3.32
 138  0.131  0.999  0.348-  40 1.61  74 1.62   7 3.44
 139  0.126  0.997  0.846-  41 1.61  75 1.63   8 3.34
 140  0.623  0.496  0.347-  46 1.61  76 1.63   1 3.15
 141  0.625  0.497  0.845-  47 1.61  77 1.63   2 3.33
 142  0.632  0.998  0.344-  44 1.60  78 1.63   3 3.44
 143  0.626  0.997  0.845-  45 1.61  79 1.63   4 3.32
 144  0.362  0.134  0.309-  64 1.70 208 2.06   1 3.19
 145  0.373  0.135  0.816-  65 1.60  17 1.73   2 3.01
 146  0.373  0.638  0.316-  66 1.60  18 1.74   3 2.83
 147  0.373  0.638  0.815-  67 1.60  19 1.75   4 2.95
 148  0.873  0.136  0.316-  68 1.60  20 1.75   5 2.99
 149  0.872  0.137  0.816-  69 1.60  21 1.74   6 2.96
 150  0.873  0.637  0.315-  70 1.60  22 1.75   7 2.92
 151  0.873  0.636  0.816-  71 1.60  23 1.75   8 2.98
 152  0.128  0.364  0.185-  72 1.60  24 1.75   9 2.92
 153  0.127  0.364  0.684-  73 1.60  25 1.75  10 2.99
 154  0.120  0.860  0.183-  74 1.59  26 1.74  11 3.00
 155  0.128  0.862  0.685-  75 1.60  27 1.74  12 2.95
 156  0.626  0.364  0.186-  76 1.60  28 1.75  13 2.92
 157  0.627  0.362  0.685-  77 1.60  29 1.75  14 2.97
 158  0.630  0.862  0.183-  78 1.60  30 1.75  15 2.95
 159  0.627  0.864  0.683-  79 1.60  31 1.74  16 2.97
 160  0.364  0.321  0.128-  48 1.62  32 1.63   1 3.40
 161  0.363  0.325  0.631-  49 1.62  33 1.63   2 3.45
 162  0.364  0.820  0.127-  34 1.62  50 1.63   3 3.49
 163  0.361  0.823  0.627-  35 1.63  51 1.63   4 3.46
 164  0.864  0.321  0.128-  52 1.63  36 1.63   5 3.45
 165  0.868  0.321  0.629-  53 1.62  37 1.63   6 3.44
 166  0.863  0.820  0.127-  38 1.62  54 1.63   7 3.51
 167  0.864  0.820  0.629-  39 1.63  55 1.63   8 3.38
 168  0.139  0.180  0.373-  40 1.62  56 1.63   9 3.50
 169  0.136  0.180  0.872-  41 1.62  57 1.63  10 3.41
 170  0.136  0.679  0.372-  58 1.62  42 1.63  11 3.45
 171  0.136  0.680  0.874-  59 1.62  43 1.63  12 3.47
 172  0.635  0.179  0.372-  44 1.62  60 1.63  13 3.50
 173  0.636  0.180  0.872-  45 1.63  61 1.63  14 3.29
 174  0.637  0.680  0.373-  46 1.62  62 1.63  15 3.48
 175  0.636  0.680  0.871-  63 1.63  47 1.63  16 3.41
 176  0.299  0.470  0.344-  72 1.60  18 1.75   1 2.84
 177  0.298  0.469  0.843-  73 1.60  19 1.74   2 2.97
 178  0.293  0.957  0.336-  74 1.61 208 1.81   3 3.06
 179  0.298  0.967  0.845-  75 1.60  17 1.74   4 2.98
 180  0.797  0.469  0.344-  76 1.59  22 1.75   5 2.99
 181  0.798  0.468  0.844-  77 1.59  23 1.74   6 2.98
 182  0.802  0.966  0.343-  78 1.59  20 1.75   7 2.92
 183  0.798  0.968  0.843-  79 1.60  21 1.74   8 2.94
 184  0.201  0.030  0.159-  64 1.57  26 1.78   9 3.12
 185  0.201  0.031  0.657-  65 1.59  27 1.74  10 2.97
 186  0.202  0.532  0.157-  66 1.59  24 1.74  11 2.95
 187  0.202  0.533  0.656-  67 1.59  25 1.75  12 2.97
 188  0.702  0.032  0.156-  68 1.60  30 1.74  13 2.92
 189  0.702  0.033  0.656-  69 1.60  31 1.75  14 2.87
 190  0.702  0.532  0.157-  70 1.60  28 1.74  15 2.96
 191  0.703  0.530  0.655-  71 1.60  29 1.74  16 3.00
 192  0.296  0.350  0.478-  56 1.63  33 1.63   1 3.07
 193  0.295  0.350  0.978-  32 1.63  57 1.63   2 3.03
 194  0.293  0.851  0.476-  58 1.63  35 1.63   3 3.09
 195  0.295  0.850  0.977-  34 1.62  59 1.63   4 3.07
 196  0.793  0.349  0.479-  60 1.62  37 1.63   5 3.09
 197  0.794  0.349  0.978-  61 1.63  36 1.63   6 3.06
 198  0.795  0.850  0.479-  62 1.62  39 1.63   7 3.01
 199  0.794  0.850  0.977-  63 1.63  38 1.63   8 3.05
 200  0.206  0.150  0.021-  48 1.62  41 1.64   9 3.13
 201  0.205  0.153  0.525-  49 1.62  40 1.63  10 3.04
 202  0.205  0.650  0.023-  50 1.62  43 1.63  11 3.07
 203  0.204  0.651  0.523-  51 1.63  42 1.63  12 3.03
 204  0.706  0.150  0.022-  52 1.63  45 1.63  13 2.92
 205  0.711  0.152  0.522-  44 1.62  53 1.63  14 3.14
 206  0.705  0.650  0.021-  54 1.63  47 1.63  15 3.02
 207  0.705  0.650  0.523-  46 1.63  55 1.63  16 3.05
 208  0.393  0.080  0.406- 113 1.80 178 1.81  84 1.81 144 2.06   3 3.67  14 3.72


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)
     0.433849297  0.367280230  0.363684585
     0.430957161  0.353549643  0.864260455
     0.434344602  0.843550536  0.361364022
     0.432245073  0.851382961  0.860303754
     0.930953950  0.352772164  0.362181694
     0.930761968  0.351958403  0.861698920
     0.928210755  0.849227978  0.363601148
     0.927436471  0.850965506  0.857890290
     0.062216314  0.151479649  0.136594353
     0.069459883  0.147921139  0.640044019
     0.065932387  0.643532444  0.137200472
     0.069168456  0.648381463  0.637936240
     0.578483511  0.151540515  0.136347212
     0.577870983  0.150391674  0.648775365
     0.571062756  0.648047396  0.136859115
     0.570133256  0.649196996  0.640069684
     0.392041702  0.086045589  0.896781026
     0.390925727  0.590265592  0.398248962
     0.390986669  0.587954746  0.896253645
     0.892878512  0.086712025  0.396451270
     0.891019371  0.087735511  0.896805508
     0.890691364  0.587795108  0.396964851
     0.890825180  0.587232234  0.896913298
     0.108710732  0.412372559  0.102988084
     0.109218676  0.412916422  0.602630728
     0.103844115  0.908657148  0.101690486
     0.108205337  0.911413866  0.603946789
     0.608738506  0.412638166  0.103721650
     0.608631301  0.411477489  0.603359461
     0.610415608  0.911813695  0.102628390
     0.608516509  0.912941607  0.602178089
     0.383159725  0.401294721  0.085430041
     0.383381304  0.402769438  0.586276634
     0.384045930  0.897197745  0.083404272
     0.381887284  0.902086195  0.583868630
     0.882814172  0.400278017  0.085207400
     0.884285212  0.400377784  0.585675505
     0.881384731  0.900052468  0.084087200
     0.882983117  0.899979597  0.586630848
     0.118642586  0.101326053  0.415912377
     0.116626332  0.099837300  0.913570024
     0.116410554  0.599292373  0.415162161
     0.116668147  0.599431673  0.915149217
     0.624117871  0.099439795  0.414979493
     0.617483615  0.099515263  0.914043868
     0.616911944  0.600756469  0.415825576
     0.616778917  0.599981165  0.914004874
     0.327925342  0.199604497  0.074950650
     0.325991944  0.203666016  0.585517975
     0.327213180  0.697195600  0.077671995
     0.326687010  0.700802792  0.578757624
     0.827955183  0.198552536  0.078140981
     0.832779880  0.199031588  0.579334385
     0.827416969  0.698334480  0.077695797
     0.827652857  0.698034642  0.578453147
     0.173847525  0.302419787  0.422086701
     0.172258075  0.302169794  0.921699427
     0.170456394  0.800458094  0.422234502
     0.172645332  0.801628454  0.922104504
     0.671501914  0.301637145  0.422564343
     0.672023073  0.301917658  0.922557392
     0.672952095  0.801987902  0.422014522
     0.671716133  0.801460448  0.920372092
     0.317879295  0.077186090  0.185143289
     0.321419474  0.084231736  0.700502001
     0.322064822  0.583547442  0.199404789
     0.322268084  0.585645955  0.699178422
     0.822646893  0.083777444  0.199419445
     0.822975198  0.083626981  0.699683584
     0.822473227  0.583627809  0.199111946
     0.823178337  0.582693720  0.699298635
     0.178049744  0.417223193  0.301147229
     0.177478329  0.416941925  0.800374173
     0.171161934  0.911482831  0.298759364
     0.177527329  0.916248070  0.801250496
     0.676390229  0.416997627  0.301694508
     0.677141573  0.416543621  0.800954548
     0.681317989  0.914989825  0.299313033
     0.677716424  0.916453716  0.799583533
     0.010704772  0.074268409  0.423434153
     0.009687212  0.075854783  0.924531000
     0.008509015  0.574360830  0.424180690
     0.009157038  0.574851717  0.924959354
     0.516603552  0.070322873  0.425691573
     0.510276631  0.073971977  0.924627959
     0.509195192  0.577354605  0.425903921
     0.509344202  0.575767585  0.924156889
     0.490663514  0.425705430  0.075726125
     0.490997782  0.425259328  0.576584144
     0.491898686  0.924207836  0.075906860
     0.489815632  0.925304312  0.574279636
     0.990388650  0.424608488  0.075296088
     0.990506501  0.424560342  0.573156368
     0.989075188  0.925276941  0.073977431
     0.990384451  0.924437416  0.576576020
     0.353185010  0.170141474  0.163856171
     0.350190845  0.178207650  0.675119084
     0.354333443  0.672134407  0.167953417
     0.353497784  0.675913828  0.669363067
     0.854083230  0.172974856  0.168407627
     0.856914255  0.172481422  0.668832342
     0.853505329  0.672666229  0.167841311
     0.854299286  0.671528554  0.667896685
     0.147564046  0.327497317  0.331663158
     0.146142311  0.328113695  0.831893238
     0.139407011  0.824968137  0.331449326
     0.145217361  0.827713675  0.832765791
     0.645139974  0.327559812  0.332650550
     0.645287300  0.328152314  0.832881714
     0.647798157  0.827262980  0.331470731
     0.645468603  0.827169263  0.830282555
     0.386836654  0.160340036  0.007552051
     0.386753703  0.162500582  0.518757521
     0.384580839  0.659300387  0.007540369
     0.384248506  0.661889516  0.508861879
     0.885694671  0.158984842  0.008693162
     0.888914817  0.158439348  0.508724374
     0.885311665  0.659449992  0.008225238
     0.884798071  0.659809960  0.508083851
     0.116483334  0.341109478  0.491935141
     0.115096792  0.340837658  0.991953966
     0.114015911  0.839141973  0.492963065
     0.118047989  0.843342574  0.994228389
     0.611071090  0.337892946  0.490380397
     0.614818754  0.340118500  0.992874793
     0.614143101  0.841503260  0.490461022
     0.614728762  0.841146459  0.990506712
     0.375235110  0.002001098  0.153353435
     0.374497714  0.006982585  0.651244397
     0.374144249  0.503528834  0.154995457
     0.374980111  0.506829390  0.652723760
     0.874054398  0.003650777  0.153411445
     0.874548012  0.003005698  0.655766768
     0.874586301  0.503751189  0.153864187
     0.876275636  0.503413480  0.655271479
     0.125562091  0.496216774  0.346835193
     0.125598259  0.496887252  0.845861104
     0.130655851  0.999487603  0.348428512
     0.125608038  0.996699196  0.845507697
     0.623277046  0.495993946  0.346991159
     0.625091444  0.496719747  0.845036942
     0.632282878  0.997827810  0.344318134
     0.626236745  0.996816951  0.844875604
     0.361637728  0.134387064  0.308816416
     0.373060270  0.134985292  0.816025139
     0.372517870  0.637908944  0.315686985
     0.372587050  0.637651670  0.815254737
     0.872941180  0.136362823  0.315513221
     0.871862286  0.137265028  0.815903569
     0.872764072  0.636696592  0.315279388
     0.872666143  0.636435609  0.815517988
     0.127801356  0.363819931  0.184946770
     0.127097075  0.363941017  0.684250439
     0.120426438  0.860382491  0.183212382
     0.127575431  0.862387526  0.685233085
     0.625968473  0.363678167  0.185508504
     0.627077920  0.362137156  0.684614891
     0.630152904  0.861794906  0.183243166
     0.627464368  0.863767989  0.683455467
     0.364471320  0.321116623  0.127986767
     0.362605270  0.324882939  0.630832361
     0.363541278  0.819727915  0.127411372
     0.361486311  0.822901853  0.626788136
     0.863854861  0.320530350  0.127719745
     0.868362911  0.320864338  0.628709191
     0.863349205  0.820491021  0.126643638
     0.863629395  0.820163852  0.628904286
     0.138902843  0.180192174  0.372760694
     0.136319226  0.179961061  0.871804200
     0.136214625  0.678769996  0.372473769
     0.136027298  0.680045486  0.873628423
     0.634931517  0.179082405  0.371998565
     0.635691440  0.179574638  0.871848598
     0.636582881  0.679915114  0.372956289
     0.635809194  0.679509093  0.871257484
     0.298554517  0.469925284  0.344324718
     0.297888057  0.468522329  0.843198798
     0.292931815  0.957003226  0.336313949
     0.298064011  0.967473873  0.845251415
     0.796625216  0.468825056  0.344459766
     0.797545992  0.467855193  0.843770642
     0.801681090  0.965898203  0.342523719
     0.798196508  0.967929320  0.843028532
     0.200954635  0.030296950  0.159114085
     0.201347405  0.030843217  0.657031286
     0.201748565  0.532062027  0.156554865
     0.202005419  0.532737770  0.655952056
     0.702202272  0.032153605  0.156461014
     0.702255584  0.032560053  0.655632289
     0.702091521  0.531778207  0.156527610
     0.702811477  0.529895294  0.655260300
     0.296351353  0.350022376  0.477756475
     0.294722827  0.349777020  0.978087765
     0.293242946  0.851203775  0.476157339
     0.295426125  0.849840685  0.977463602
     0.793367505  0.349253802  0.479477671
     0.794384724  0.349403374  0.977862471
     0.794942316  0.849911428  0.479092956
     0.794004374  0.849753850  0.976525464
     0.205830824  0.150304423  0.021058584
     0.205024032  0.153103071  0.524525136
     0.204921672  0.649967943  0.022678593
     0.204335388  0.651046771  0.522894455
     0.705669681  0.150382410  0.021691057
     0.710649260  0.151547955  0.522388536
     0.705110073  0.650414895  0.021415274
     0.705150845  0.650454205  0.522927327
     0.392846024  0.079917366  0.406489955

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

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



 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.075703607  0.075291458  0.072686430

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

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


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




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

 SYSTEM =  unknown system                          
 POSCAR =   K Al Si  O Fe                          

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

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

  Mass of Ions in am
   POMASS =  39.10 26.98 28.09 16.00 55.85
  Ionic Valenz
   ZVAL   =   7.00  3.00  4.00  6.00  8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =    1124.0000    total number of electrons
   NUPDOWN=       6.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

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

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


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

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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



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

  length of vectors


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

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

 position of ions in fractional coordinates (direct lattice) 
   0.43384930  0.36728023  0.36368458
   0.43095716  0.35354964  0.86426046
   0.43434460  0.84355054  0.36136402
   0.43224507  0.85138296  0.86030375
   0.93095395  0.35277216  0.36218169
   0.93076197  0.35195840  0.86169892
   0.92821076  0.84922798  0.36360115
   0.92743647  0.85096551  0.85789029
   0.06221631  0.15147965  0.13659435
   0.06945988  0.14792114  0.64004402
   0.06593239  0.64353244  0.13720047
   0.06916846  0.64838146  0.63793624
   0.57848351  0.15154052  0.13634721
   0.57787098  0.15039167  0.64877536
   0.57106276  0.64804740  0.13685911
   0.57013326  0.64919700  0.64006968
   0.39204170  0.08604559  0.89678103
   0.39092573  0.59026559  0.39824896
   0.39098667  0.58795475  0.89625365
   0.89287851  0.08671202  0.39645127
   0.89101937  0.08773551  0.89680551
   0.89069136  0.58779511  0.39696485
   0.89082518  0.58723223  0.89691330
   0.10871073  0.41237256  0.10298808
   0.10921868  0.41291642  0.60263073
   0.10384411  0.90865715  0.10169049
   0.10820534  0.91141387  0.60394679
   0.60873851  0.41263817  0.10372165
   0.60863130  0.41147749  0.60335946
   0.61041561  0.91181370  0.10262839
   0.60851651  0.91294161  0.60217809
   0.38315973  0.40129472  0.08543004
   0.38338130  0.40276944  0.58627663
   0.38404593  0.89719775  0.08340427
   0.38188728  0.90208619  0.58386863
   0.88281417  0.40027802  0.08520740
   0.88428521  0.40037778  0.58567550
   0.88138473  0.90005247  0.08408720
   0.88298312  0.89997960  0.58663085
   0.11864259  0.10132605  0.41591238
   0.11662633  0.09983730  0.91357002
   0.11641055  0.59929237  0.41516216
   0.11666815  0.59943167  0.91514922
   0.62411787  0.09943980  0.41497949
   0.61748362  0.09951526  0.91404387
   0.61691194  0.60075647  0.41582558
   0.61677892  0.59998116  0.91400487
   0.32792534  0.19960450  0.07495065
   0.32599194  0.20366602  0.58551798
   0.32721318  0.69719560  0.07767200
   0.32668701  0.70080279  0.57875762
   0.82795518  0.19855254  0.07814098
   0.83277988  0.19903159  0.57933439
   0.82741697  0.69833448  0.07769580
   0.82765286  0.69803464  0.57845315
   0.17384752  0.30241979  0.42208670
   0.17225808  0.30216979  0.92169943
   0.17045639  0.80045809  0.42223450
   0.17264533  0.80162845  0.92210450
   0.67150191  0.30163715  0.42256434
   0.67202307  0.30191766  0.92255739
   0.67295209  0.80198790  0.42201452
   0.67171613  0.80146045  0.92037209
   0.31787930  0.07718609  0.18514329
   0.32141947  0.08423174  0.70050200
   0.32206482  0.58354744  0.19940479
   0.32226808  0.58564595  0.69917842
   0.82264689  0.08377744  0.19941945
   0.82297520  0.08362698  0.69968358
   0.82247323  0.58362781  0.19911195
   0.82317834  0.58269372  0.69929864
   0.17804974  0.41722319  0.30114723
   0.17747833  0.41694192  0.80037417
   0.17116193  0.91148283  0.29875936
   0.17752733  0.91624807  0.80125050
   0.67639023  0.41699763  0.30169451
   0.67714157  0.41654362  0.80095455
   0.68131799  0.91498983  0.29931303
   0.67771642  0.91645372  0.79958353
   0.01070477  0.07426841  0.42343415
   0.00968721  0.07585478  0.92453100
   0.00850901  0.57436083  0.42418069
   0.00915704  0.57485172  0.92495935
   0.51660355  0.07032287  0.42569157
   0.51027663  0.07397198  0.92462796
   0.50919519  0.57735460  0.42590392
   0.50934420  0.57576759  0.92415689
   0.49066351  0.42570543  0.07572613
   0.49099778  0.42525933  0.57658414
   0.49189869  0.92420784  0.07590686
   0.48981563  0.92530431  0.57427964
   0.99038865  0.42460849  0.07529609
   0.99050650  0.42456034  0.57315637
   0.98907519  0.92527694  0.07397743
   0.99038445  0.92443742  0.57657602
   0.35318501  0.17014147  0.16385617
   0.35019084  0.17820765  0.67511908
   0.35433344  0.67213441  0.16795342
   0.35349778  0.67591383  0.66936307
   0.85408323  0.17297486  0.16840763
   0.85691425  0.17248142  0.66883234
   0.85350533  0.67266623  0.16784131
   0.85429929  0.67152855  0.66789669
   0.14756405  0.32749732  0.33166316
   0.14614231  0.32811370  0.83189324
   0.13940701  0.82496814  0.33144933
   0.14521736  0.82771368  0.83276579
   0.64513997  0.32755981  0.33265055
   0.64528730  0.32815231  0.83288171
   0.64779816  0.82726298  0.33147073
   0.64546860  0.82716926  0.83028255
   0.38683665  0.16034004  0.00755205
   0.38675370  0.16250058  0.51875752
   0.38458084  0.65930039  0.00754037
   0.38424851  0.66188952  0.50886188
   0.88569467  0.15898484  0.00869316
   0.88891482  0.15843935  0.50872437
   0.88531167  0.65944999  0.00822524
   0.88479807  0.65980996  0.50808385
   0.11648333  0.34110948  0.49193514
   0.11509679  0.34083766  0.99195397
   0.11401591  0.83914197  0.49296306
   0.11804799  0.84334257  0.99422839
   0.61107109  0.33789295  0.49038040
   0.61481875  0.34011850  0.99287479
   0.61414310  0.84150326  0.49046102
   0.61472876  0.84114646  0.99050671
   0.37523511  0.00200110  0.15335343
   0.37449771  0.00698258  0.65124440
   0.37414425  0.50352883  0.15499546
   0.37498011  0.50682939  0.65272376
   0.87405440  0.00365078  0.15341144
   0.87454801  0.00300570  0.65576677
   0.87458630  0.50375119  0.15386419
   0.87627564  0.50341348  0.65527148
   0.12556209  0.49621677  0.34683519
   0.12559826  0.49688725  0.84586110
   0.13065585  0.99948760  0.34842851
   0.12560804  0.99669920  0.84550770
   0.62327705  0.49599395  0.34699116
   0.62509144  0.49671975  0.84503694
   0.63228288  0.99782781  0.34431813
   0.62623674  0.99681695  0.84487560
   0.36163773  0.13438706  0.30881642
   0.37306027  0.13498529  0.81602514
   0.37251787  0.63790894  0.31568699
   0.37258705  0.63765167  0.81525474
   0.87294118  0.13636282  0.31551322
   0.87186229  0.13726503  0.81590357
   0.87276407  0.63669659  0.31527939
   0.87266614  0.63643561  0.81551799
   0.12780136  0.36381993  0.18494677
   0.12709708  0.36394102  0.68425044
   0.12042644  0.86038249  0.18321238
   0.12757543  0.86238753  0.68523308
   0.62596847  0.36367817  0.18550850
   0.62707792  0.36213716  0.68461489
   0.63015290  0.86179491  0.18324317
   0.62746437  0.86376799  0.68345547
   0.36447132  0.32111662  0.12798677
   0.36260527  0.32488294  0.63083236
   0.36354128  0.81972792  0.12741137
   0.36148631  0.82290185  0.62678814
   0.86385486  0.32053035  0.12771975
   0.86836291  0.32086434  0.62870919
   0.86334921  0.82049102  0.12664364
   0.86362940  0.82016385  0.62890429
   0.13890284  0.18019217  0.37276069
   0.13631923  0.17996106  0.87180420
   0.13621463  0.67877000  0.37247377
   0.13602730  0.68004549  0.87362842
   0.63493152  0.17908241  0.37199857
   0.63569144  0.17957464  0.87184860
   0.63658288  0.67991511  0.37295629
   0.63580919  0.67950909  0.87125748
   0.29855452  0.46992528  0.34432472
   0.29788806  0.46852233  0.84319880
   0.29293181  0.95700323  0.33631395
   0.29806401  0.96747387  0.84525142
   0.79662522  0.46882506  0.34445977
   0.79754599  0.46785519  0.84377064
   0.80168109  0.96589820  0.34252372
   0.79819651  0.96792932  0.84302853
   0.20095464  0.03029695  0.15911409
   0.20134740  0.03084322  0.65703129
   0.20174856  0.53206203  0.15655487
   0.20200542  0.53273777  0.65595206
   0.70220227  0.03215361  0.15646101
   0.70225558  0.03256005  0.65563229
   0.70209152  0.53177821  0.15652761
   0.70281148  0.52989529  0.65526030
   0.29635135  0.35002238  0.47775647
   0.29472283  0.34977702  0.97808777
   0.29324295  0.85120378  0.47615734
   0.29542612  0.84984069  0.97746360
   0.79336750  0.34925380  0.47947767
   0.79438472  0.34940337  0.97786247
   0.79494232  0.84991143  0.47909296
   0.79400437  0.84975385  0.97652546
   0.20583082  0.15030442  0.02105858
   0.20502403  0.15310307  0.52452514
   0.20492167  0.64996794  0.02267859
   0.20433539  0.65104677  0.52289445
   0.70566968  0.15038241  0.02169106
   0.71064926  0.15154796  0.52238854
   0.70511007  0.65041489  0.02141527
   0.70515084  0.65045420  0.52292733
   0.39284602  0.07991737  0.40648995

 position of ions in cartesian coordinates  (Angst):
   3.58991671  2.86699019  5.00347295
   1.61032105 -0.99469661 11.89025874
   1.89098865 10.04540087  4.97154728
  -0.14816539  6.51989470 11.83582352
  10.93100795  2.65981299  4.98279659
   8.94864981 -0.99991895 11.85501784
   9.09708804 10.11443446  5.00232505
   7.11775893  6.53124082 11.80261975
  -0.17619633  1.28031475  1.87922771
  -2.05534051 -2.44940360  8.80555039
  -1.89639780  8.67466898  1.88756653
  -3.85376490  5.09118793  8.77655215
   7.38818026  1.28303460  1.87582762
   5.34962705 -2.47601192  8.92567386
   5.48914932  8.74505092  1.88287023
   3.47425653  5.08787224  8.80590348
   1.87459564 -5.25450328 12.33766785
   2.02075102  5.96753186  5.47900020
   0.05349342  2.29633358 12.33041229
  11.19544733 -1.59105348  5.45426804
   9.17872517 -5.22927143 12.33800467
   9.35660290  5.93976093  5.46133374
   7.37640283  2.28065268 12.33948761
  -0.30131434  5.44864037  1.41688187
  -2.27880570  1.80840663  8.29082857
  -2.15494353 12.92052724  1.39902986
  -4.09432527  9.29448218  8.30893459
   7.02051562  5.44727766  1.42697407
   5.04017042  1.78144879  8.30085429
   5.25153238 12.96114223  1.41193330
   3.23704174  9.33036926  8.28460129
   3.82910659  5.41027739  1.17532312
   1.83928891  1.77524921  8.06583343
   2.06402383 12.88174397  1.14745315
   0.02855618  9.30083767  8.03270477
  11.15388060  5.39661540  1.17226008
   9.18882259  1.74367643  8.05756325
   9.33733447 12.91968241  1.15684868
   7.36652656  9.24899185  8.07070661
  -0.27743233 -1.51341462  5.72200862
  -2.27670571 -5.16971739 12.56864629
  -2.10069289  5.97976268  5.71168736
  -4.08176182  2.33093079 12.59037240
   7.13857104 -1.53496549  5.70917426
   5.06042435 -5.17801974 12.57516530
   5.22403761  5.99693336  5.72081443
   3.24771463  2.34754930 12.57462883
   3.78791376  2.45407169  1.03115053
   1.71862798 -1.21304109  8.05539601
   1.97449374  9.91625755  1.06859005
  -0.03490816  6.31154900  7.96238895
  11.10476914  2.41495790  1.07504223
   9.18459954 -1.23757409  7.97032387
   9.29857404  9.93320857  1.06891751
   7.31571165  6.27214885  7.95820004
  -0.21743661  1.46525770  5.80695327
  -2.22267802 -2.18669446 12.68048839
  -2.06150194  8.95296008  5.80898668
  -4.01752458  5.32048651 12.68606133
   7.07441310  1.45000169  5.81352455
   5.09667317 -2.19675060 12.69229203
   5.29571569  8.97756943  5.80596026
   3.30163386  5.33061043 12.66222727
   3.64431981 -0.19131099  2.54715068
   1.62546112 -3.84853969  9.63731475
   1.82526537  7.31848252  2.74335649
  -0.16280906  3.70066886  9.61910532
  10.95905972 -0.19644482  2.74355813
   8.97897073 -3.85165702  9.62605520
   9.15741257  7.32182930  2.73932765
   7.18597377  3.65539962  9.62075918
  -0.08937913  4.07461081  4.14310113
  -2.07806201  0.42500539 11.01132876
  -1.96099961 11.52401057  4.11024954
  -3.87918518  7.92645200 11.02338497
   7.21023948  4.06722282  4.15063044
   5.24142657  0.41477836 11.01931340
   5.49825495 11.57270077  4.11786676
   3.45475137  7.94171645 11.00045135
  -1.79118228 -1.97519278  5.82549115
  -3.80054942 -5.61036939 12.71944440
  -3.62750931  5.53902442  5.83576180
  -5.60726625  1.88969884 12.72533757
   5.62578086 -2.05100382  5.85654813
   3.53977351 -5.63938830 12.72077833
   3.69021277  5.57145738  5.85946955
   1.72065300  1.90932998 12.71429747
   5.35469178  5.84818882  1.04181930
   3.37339798  2.18419470  7.93248680
   3.57660221 13.34262918  1.04430580
   1.56420070  9.71997745  7.90078201
  12.68161353  5.83483474  1.03590296
  10.70761316  2.19871411  7.88532840
  10.86433425 13.37279360  1.01776125
   8.89183375  9.69017403  7.93237504
   3.91125340  1.36185742  2.25428834
   1.80924245 -2.25011834  9.28810354
   2.10377735  8.88018475  2.31065713
   0.08793495  5.27569991  9.20891383
  11.22143510  1.37122681  2.31690603
   9.27861041 -2.29031503  9.20161226
   9.41546550  8.88900011  2.30911481
   7.44658280  5.22046807  9.18873975
  -0.33395563  2.50261392  4.56293093
  -2.34231051 -1.14081892 11.44495942
  -2.24436507  9.98442392  4.55998909
  -4.15874596  6.36507348 11.45696377
   6.95167753  2.49634367  4.57651519
   4.96639200 -1.14745612 11.45855860
   5.19551082 10.01877415  4.56028358
   3.18204221  6.37502009 11.42280008
   5.05990909  2.35581678  0.10389905
   3.02204755 -1.34453987  7.13692395
   3.22978880  9.85854808  0.10373833
   1.22595734  6.23680895  7.00078242
  12.36882164  2.32710688  0.11959814
  10.43344704 -1.33234439  6.99889067
  10.56252995  9.85579668  0.11316058
   8.56987767  6.21122077  6.99007852
  -1.47441844  1.53698121  6.76790900
  -3.47822024 -2.11826449 13.64703111
  -3.30842301  9.01816951  6.78205089
  -5.25389439  5.42107164 13.67832199
   5.78933561  1.49996845  6.74651925
   3.84193305 -2.13580207 13.65969959
   4.02015683  9.07194517  6.74762847
   2.04544841  5.41522547 13.62712018
   4.88157859 -1.08970359  2.10979457
   2.87681123 -4.65041991  8.95964213
   3.05271534  6.43955693  2.13238506
   1.07769692  2.85475295  8.97999480
  12.18339962 -1.06532170  2.11059266
  10.19921451 -4.74324113  9.02185967
  10.38817163  6.45116096  2.11682136
   8.42416000  2.78478587  9.01504562
  -1.32419261  4.92878691  4.77166363
  -3.30660411  1.29496042 11.63712550
  -3.06853240 12.48461316  4.79358409
  -5.10524311  8.81299204 11.63226343
   5.96780478  4.92429746  4.77380937
   4.01513604  1.29845979 11.62578690
   4.30288687 12.48966976  4.73703463
   2.23134339  8.81937825 11.62356726
   3.58855214 -0.23427163  4.24861171
   1.74074204 -3.92893574 11.22665046
   1.90713771  7.28679488  4.34313512
  -0.07359909  3.63506166 11.21605148
  11.04575103 -0.25346337  4.34074452
   9.04075345 -3.89376865 11.22497793
   9.24202000  7.27154157  4.33752751
   7.25618586  3.61485403 11.21967321
  -0.17202880  4.12011023  2.54444703
  -2.16441192  0.47599458  9.41373022
  -2.06167371 11.59936627  2.52058580
  -3.95657058  7.96373885  9.42724919
   7.12469064  4.11387677  2.55217522
   5.16564909  0.44620948  9.41874425
   5.40090644 11.62037936  2.52100932
   3.36917628  7.99747649  9.40279321
   3.67519149  3.89392381  1.76080690
   1.63860152  0.27875660  8.67881893
   1.86798900 11.39552273  1.75289078
  -0.15546808  7.79677773  8.62317958
  10.99462241  3.88705810  1.75713329
   9.07114568  0.23383414  8.64960894
   9.19076457 11.41260324  1.74232850
   7.20268340  7.74015541  8.65229299
  -0.09340206 -0.01244426  5.12833957
  -2.11101749 -3.65995605 11.99404351
  -1.92738716  7.48654496  5.12439214
  -3.92370062  3.84627161 12.01914067
   7.18072857 -0.02356627  5.11785442
   5.20629173 -3.66609071 11.99465433
   5.39725964  7.50024021  5.13103052
   3.40973678  3.85551880 11.98652195
   1.31490537  4.55178500  4.73712520
  -0.66972953  0.88788990 11.60049823
  -0.48999796 11.93425544  4.62691524
  -2.47238403  8.37541517 11.62873757
   8.61535780  4.53425524  4.73898316
   6.65068340  0.87368284 11.60836550
   6.90679258 12.02266127  4.71234756
   4.86202995  8.39849511 11.59815576
   2.20349154 -0.70629591  2.18904803
   0.23115206 -4.33389423  9.03925656
   0.41806056  6.85721106  2.15383897
  -1.56261026  3.22075264  9.02440881
   9.55090351 -0.65900536  2.15254780
   7.56911724 -4.29786340  9.02000954
   7.74950655  6.85314240  2.15346401
   5.78747326  3.18306282  9.01489183
   1.18492302  1.77453373  6.57284279
  -0.82375942 -1.88259567 13.45626371
  -0.65938759  9.32225361  6.55084232
  -2.61207001  5.64119804 13.44767664
   8.46243611  1.75040878  6.59652253
   6.49881815 -1.88656892 13.45316418
   6.68380409  9.28138516  6.59122973
   4.69642760  5.64674265 13.43477000
   2.39060929  2.10629043  0.28971824
   0.37055890 -1.52796144  7.21627323
   0.57120995  9.60768030  0.31200587
  -1.42651427  5.97130493  7.19383876
   9.71074849  2.10284475  0.29841962
   7.79234364 -1.53574349  7.18687847
   7.90266524  9.62362573  0.29462547
   5.91272751  5.96215474  7.19429101
   3.85431141 -1.76652465  5.59237752



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


 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         1764
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   517282. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      19234. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      4.5254: real time      4.5431
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 57   NGZ = 59
  (NGX  =168   NGY  =180   NGZ  =180)
  gives a total of 184965 points

 initial charge density was supplied:
 number of electron    1124.0000072 magnetization       6.0000001
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          797 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0106: real time      0.0107


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




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


    POTLOK:  cpu time      0.2103: real time      0.2114
    SETDIJ:  cpu time      0.0983: real time      0.0987
    TRIAL :  cpu time     92.7760: real time     93.3334
    CORREC:  cpu time     84.9117: real time     85.4012
    CHARGE:  cpu time      0.2119: real time      0.2130
    --------------------------------------------
      LOOP:  cpu time    178.2259: real time    179.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095576E+04  (-0.5412586E-07)
 number of electron    1124.0000072 magnetization       6.0000001
 augmentation part      142.0143367 magnetization       3.8413551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.89314990
  -Hartree energ DENC   =    -27091.02448321
  -exchange      EXHF   =      4801.86219917
  -V(xc)+E(xc)   XCENC  =      1967.20698542
  PAW double counting   =    318575.43312104  -317697.96559173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.97281202
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.57601212 eV

  energy without entropy =    -2095.57601212  energy(sigma->0) =    -2095.57601212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2070: real time      0.2079
    SETDIJ:  cpu time      0.0992: real time      0.0995
    TRIAL :  cpu time     92.8180: real time     93.3224
    CORREC:  cpu time     84.8882: real time     85.3579
    EDDIAG:  cpu time     84.3111: real time     84.7616
    CHARGE:  cpu time      0.2651: real time      0.2663
    --------------------------------------------
      LOOP:  cpu time    262.5996: real time    264.0283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5390393E-07  (-0.4402825E-07)
 number of electron    1124.0000072 magnetization       6.0000001
 augmentation part      142.0143374 magnetization       3.8413533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42413.89314990
  -Hartree energ DENC   =    -27091.02438405
  -exchange      EXHF   =      4801.86223059
  -V(xc)+E(xc)   XCENC  =      1967.20698205
  PAW double counting   =    318575.44961492  -317697.98208365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10851.97291012
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.57601218 eV

  energy without entropy =    -2095.57601218  energy(sigma->0) =    -2095.57601218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9874


 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  -5.4688       2  -5.0888       3  -5.2200       4  -5.1268       5  -5.1395
       6  -5.1022       7  -5.0957       8  -5.1629       9  -5.2745      10  -5.1200
      11  -5.1445      12  -5.0748      13  -5.2495      14  -5.2586      15  -5.1108
      16  -5.1425      17 -70.7215      18 -70.7791      19 -70.6844      20 -70.7220
      21 -70.7376      22 -70.6904      23 -70.6740      24 -70.7273      25 -70.6978
      26 -71.1650      27 -70.6832      28 -70.7214      29 -70.7406      30 -70.7764
      31 -70.7802      32 -82.0456      33 -82.0311      34 -82.3037      35 -82.0444
      36 -81.9610      37 -81.9720      38 -82.0159      39 -81.9445      40 -82.0927
      41 -82.0427      42 -81.9535      43 -81.9639      44 -82.1705      45 -82.0026
      46 -82.0133      47 -81.9341      48 -82.2670      49 -82.1743      50 -82.0082
      51 -81.9628      52 -81.9992      53 -81.9704      54 -81.9358      55 -81.9279
      56 -82.0017      57 -81.9758      58 -82.0237      59 -82.0908      60 -82.0684
      61 -81.9568      62 -81.9939      63 -81.9494      64 -82.9627      65 -81.6442
      66 -81.6585      67 -81.6035      68 -81.6560      69 -81.6314      70 -81.5981
      71 -81.5873      72 -81.6626      73 -81.5775      74 -81.9826      75 -81.6410
      76 -81.6626      77 -81.5983      78 -81.6635      79 -81.6219      80 -63.4340
      81 -63.4453      82 -63.3742      83 -63.3778      84 -64.0739      85 -63.4481
      86 -63.4764      87 -63.3576      88 -63.4363      89 -63.4395      90 -63.5862
      91 -63.4523      92 -63.3958      93 -63.3746      94 -63.5662      95 -63.3730
      96 -65.0814      97 -64.3440      98 -64.2738      99 -64.2094     100 -64.2765
     101 -64.2465     102 -64.1958     103 -64.1954     104 -64.2691     105 -64.2050
     106 -64.4409     107 -64.2758     108 -64.2995     109 -64.2254     110 -64.2782
     111 -64.2309     112 -63.4927     113 -64.0094     114 -63.3195     115 -63.3220
     116 -63.3588     117 -63.3319     118 -63.2731     119 -63.2704     120 -63.3182
     121 -63.3097     122 -63.3227     123 -63.5517     124 -63.4145     125 -63.3020
     126 -63.3558     127 -63.3189     128 -65.0260     129 -64.1744     130 -64.1707
     131 -64.1325     132 -64.1608     133 -64.1052     134 -64.1013     135 -64.0895
     136 -64.1274     137 -64.0823     138 -64.3870     139 -64.1564     140 -64.1750
     141 -64.0817     142 -64.2421     143 -64.1301     144 -67.0032     145 -63.0901
     146 -63.1552     147 -63.0575     148 -63.1164     149 -63.0800     150 -63.0570
     151 -63.0453     152 -63.1229     153 -63.0331     154 -63.4580     155 -63.0782
     156 -63.1204     157 -63.0794     158 -63.1406     159 -63.0855     160 -64.3345
     161 -64.2783     162 -64.2964     163 -64.1332     164 -64.1280     165 -64.1232
     166 -64.1163     167 -64.0921     168 -64.2239     169 -64.1502     170 -64.1321
     171 -64.1712     172 -64.3097     173 -64.1465     174 -64.1442     175 -64.0964
     176 -63.1563     177 -63.0260     178 -63.9794     179 -63.1189     180 -63.0829
     181 -63.0442     182 -63.1053     183 -63.0823     184 -64.3720     185 -63.0928
     186 -63.0985     187 -63.0431     188 -63.1282     189 -63.1189     190 -63.0566
     191 -63.0637     192 -64.2610     193 -64.2456     194 -64.2580     195 -64.4140
     196 -64.2638     197 -64.1822     198 -64.2108     199 -64.2119     200 -64.4006
     201 -64.3803     202 -64.2148     203 -64.1709     204 -64.2591     205 -64.3128
     206 -64.1636     207 -64.1975     208 -42.8004



 E-fermi :  -1.4527     XC(G=0):  -6.3551     alpha+bet : -9.1563

 Fermi energy:        -1.4526846866

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8112      1.00000
      2     -23.8362      1.00000
      3     -23.7577      1.00000
      4     -23.7086      1.00000
      5     -23.7033      1.00000
      6     -23.6408      1.00000
      7     -23.5678      1.00000
      8     -23.5386      1.00000
      9     -23.5001      1.00000
     10     -23.4552      1.00000
     11     -23.3544      1.00000
     12     -23.2921      1.00000
     13     -23.2738      1.00000
     14     -23.2706      1.00000
     15     -23.2227      1.00000
     16     -23.2187      1.00000
     17     -23.1736      1.00000
     18     -23.1620      1.00000
     19     -23.0430      1.00000
     20     -23.0171      1.00000
     21     -22.9895      1.00000
     22     -22.9755      1.00000
     23     -22.9735      1.00000
     24     -22.9550      1.00000
     25     -22.9422      1.00000
     26     -22.9275      1.00000
     27     -22.9165      1.00000
     28     -22.9019      1.00000
     29     -22.8767      1.00000
     30     -22.6671      1.00000
     31     -22.6094      1.00000
     32     -22.5655      1.00000
     33     -22.5381      1.00000
     34     -22.4811      1.00000
     35     -22.4307      1.00000
     36     -22.3692      1.00000
     37     -22.3505      1.00000
     38     -22.3398      1.00000
     39     -22.3211      1.00000
     40     -22.2965      1.00000
     41     -22.2915      1.00000
     42     -22.2830      1.00000
     43     -22.2555      1.00000
     44     -22.2396      1.00000
     45     -22.2181      1.00000
     46     -22.1756      1.00000
     47     -22.0676      1.00000
     48     -21.9198      1.00000
     49     -21.9025      1.00000
     50     -21.8767      1.00000
     51     -21.8706      1.00000
     52     -21.8619      1.00000
     53     -21.8424      1.00000
     54     -21.8226      1.00000
     55     -21.8155      1.00000
     56     -21.7905      1.00000
     57     -21.7852      1.00000
     58     -21.7693      1.00000
     59     -21.7680      1.00000
     60     -21.7672      1.00000
     61     -21.7583      1.00000
     62     -21.7527      1.00000
     63     -21.7507      1.00000
     64     -21.7490      1.00000
     65     -21.7430      1.00000
     66     -21.7380      1.00000
     67     -21.7153      1.00000
     68     -21.6701      1.00000
     69     -21.6293      1.00000
     70     -21.6071      1.00000
     71     -21.4928      1.00000
     72     -21.4783      1.00000
     73     -21.4468      1.00000
     74     -21.4163      1.00000
     75     -21.4038      1.00000
     76     -21.3880      1.00000
     77     -21.3778      1.00000
     78     -21.3602      1.00000
     79     -21.3410      1.00000
     80     -21.3219      1.00000
     81     -21.3100      1.00000
     82     -21.2909      1.00000
     83     -21.2888      1.00000
     84     -21.2634      1.00000
     85     -21.2168      1.00000
     86     -21.1522      1.00000
     87     -21.1292      1.00000
     88     -21.1159      1.00000
     89     -21.0841      1.00000
     90     -21.0660      1.00000
     91     -21.0637      1.00000
     92     -21.0478      1.00000
     93     -21.0273      1.00000
     94     -21.0109      1.00000
     95     -21.0045      1.00000
     96     -21.0002      1.00000
     97     -20.9864      1.00000
     98     -20.9652      1.00000
     99     -20.9531      1.00000
    100     -20.9506      1.00000
    101     -20.9324      1.00000
    102     -20.9266      1.00000
    103     -20.9191      1.00000
    104     -20.9116      1.00000
    105     -20.9031      1.00000
    106     -20.8970      1.00000
    107     -20.8882      1.00000
    108     -20.8834      1.00000
    109     -20.8792      1.00000
    110     -20.8722      1.00000
    111     -20.8676      1.00000
    112     -20.8614      1.00000
    113     -20.8245      1.00000
    114     -20.8142      1.00000
    115     -20.7279      1.00000
    116     -20.7201      1.00000
    117     -20.7147      1.00000
    118     -20.6935      1.00000
    119     -20.6676      1.00000
    120     -20.6559      1.00000
    121     -20.6370      1.00000
    122     -20.5553      1.00000
    123     -20.5502      1.00000
    124     -20.5325      1.00000
    125     -20.5108      1.00000
    126     -20.4970      1.00000
    127     -20.4764      1.00000
    128     -20.4586      1.00000
    129     -13.7529      1.00000
    130     -13.7102      1.00000
    131     -13.6875      1.00000
    132     -13.5566      1.00000
    133     -13.5508      1.00000
    134     -13.5449      1.00000
    135     -13.5211      1.00000
    136     -13.5111      1.00000
    137     -13.5065      1.00000
    138     -13.4981      1.00000
    139     -13.4871      1.00000
    140     -13.4798      1.00000
    141     -13.4577      1.00000
    142     -13.4478      1.00000
    143     -13.4470      1.00000
    144     -13.4446      1.00000
    145     -13.4263      1.00000
    146     -13.4212      1.00000
    147     -13.4195      1.00000
    148     -13.4108      1.00000
    149     -13.4047      1.00000
    150     -13.4017      1.00000
    151     -13.3990      1.00000
    152     -13.3947      1.00000
    153     -13.3941      1.00000
    154     -13.3906      1.00000
    155     -13.3863      1.00000
    156     -13.3839      1.00000
    157     -13.3820      1.00000
    158     -13.3750      1.00000
    159     -13.3714      1.00000
    160     -13.3664      1.00000
    161     -13.3652      1.00000
    162     -13.3557      1.00000
    163     -13.3545      1.00000
    164     -13.3517      1.00000
    165     -13.3510      1.00000
    166     -13.3465      1.00000
    167     -13.3451      1.00000
    168     -13.3426      1.00000
    169     -13.3342      1.00000
    170     -13.3296      1.00000
    171     -13.3229      1.00000
    172     -13.3173      1.00000
    173     -13.3052      1.00000
    174     -13.2975      1.00000
    175     -13.2953      1.00000
    176     -13.2796      1.00000
    177     -11.7235      1.00000
    178     -11.5050      1.00000
    179     -11.4020      1.00000
    180     -11.3339      1.00000
    181     -11.0174      1.00000
    182     -11.0102      1.00000
    183     -10.9549      1.00000
    184     -10.8739      1.00000
    185     -10.7966      1.00000
    186     -10.7929      1.00000
    187     -10.7380      1.00000
    188     -10.6716      1.00000
    189     -10.6212      1.00000
    190     -10.6145      1.00000
    191     -10.5724      1.00000
    192     -10.4930      1.00000
    193     -10.2506      1.00000
    194     -10.2006      1.00000
    195     -10.1247      1.00000
    196     -10.0902      1.00000
    197     -10.0476      1.00000
    198     -10.0250      1.00000
    199     -10.0089      1.00000
    200      -9.9739      1.00000
    201      -9.9461      1.00000
    202      -9.8100      1.00000
    203      -9.8044      1.00000
    204      -9.7628      1.00000
    205      -9.7440      1.00000
    206      -9.6218      1.00000
    207      -9.4978      1.00000
    208      -9.3242      1.00000
    209      -9.2862      1.00000
    210      -9.1859      1.00000
    211      -9.0636      1.00000
    212      -8.9767      1.00000
    213      -8.8911      1.00000
    214      -8.8622      1.00000
    215      -8.8433      1.00000
    216      -8.8256      1.00000
    217      -8.8137      1.00000
    218      -8.7976      1.00000
    219      -8.7837      1.00000
    220      -8.7558      1.00000
    221      -8.6425      1.00000
    222      -8.5709      1.00000
    223      -8.5410      1.00000
    224      -8.4041      1.00000
    225      -8.3565      1.00000
    226      -8.2698      1.00000
    227      -8.2358      1.00000
    228      -8.1945      1.00000
    229      -8.1033      1.00000
    230      -8.0432      1.00000
    231      -8.0251      1.00000
    232      -7.9828      1.00000
    233      -7.9575      1.00000
    234      -7.9247      1.00000
    235      -7.9147      1.00000
    236      -7.9062      1.00000
    237      -7.8902      1.00000
    238      -7.8643      1.00000
    239      -7.8424      1.00000
    240      -7.8231      1.00000
    241      -7.8141      1.00000
    242      -7.8021      1.00000
    243      -7.7823      1.00000
    244      -7.7533      1.00000
    245      -7.7327      1.00000
    246      -7.7142      1.00000
    247      -7.6861      1.00000
    248      -7.6786      1.00000
    249      -7.6603      1.00000
    250      -7.5950      1.00000
    251      -7.5695      1.00000
    252      -7.5292      1.00000
    253      -7.5077      1.00000
    254      -7.4839      1.00000
    255      -7.4821      1.00000
    256      -7.4458      1.00000
    257      -7.4107      1.00000
    258      -7.4016      1.00000
    259      -7.3683      1.00000
    260      -7.3431      1.00000
    261      -7.3092      1.00000
    262      -7.2636      1.00000
    263      -7.0709      1.00000
    264      -6.9765      1.00000
    265      -6.8246      1.00000
    266      -6.7764      1.00000
    267      -6.7701      1.00000
    268      -6.7471      1.00000
    269      -6.7438      1.00000
    270      -6.7282      1.00000
    271      -6.7196      1.00000
    272      -6.6923      1.00000
    273      -6.6831      1.00000
    274      -6.6529      1.00000
    275      -6.6411      1.00000
    276      -6.6065      1.00000
    277      -6.5889      1.00000
    278      -6.5786      1.00000
    279      -6.5660      1.00000
    280      -6.5492      1.00000
    281      -6.5368      1.00000
    282      -6.4899      1.00000
    283      -6.4641      1.00000
    284      -6.4399      1.00000
    285      -6.4076      1.00000
    286      -6.4051      1.00000
    287      -6.3803      1.00000
    288      -6.3646      1.00000
    289      -6.3514      1.00000
    290      -6.3432      1.00000
    291      -6.3110      1.00000
    292      -6.2897      1.00000
    293      -6.2634      1.00000
    294      -6.2468      1.00000
    295      -6.2310      1.00000
    296      -6.2091      1.00000
    297      -6.2039      1.00000
    298      -6.1968      1.00000
    299      -6.1533      1.00000
    300      -6.1431      1.00000
    301      -6.1176      1.00000
    302      -6.1151      1.00000
    303      -6.0945      1.00000
    304      -6.0708      1.00000
    305      -6.0336      1.00000
    306      -6.0290      1.00000
    307      -6.0208      1.00000
    308      -6.0159      1.00000
    309      -6.0054      1.00000
    310      -5.9558      1.00000
    311      -5.9159      1.00000
    312      -5.8607      1.00000
    313      -5.8308      1.00000
    314      -5.8189      1.00000
    315      -5.7829      1.00000
    316      -5.7494      1.00000
    317      -5.7360      1.00000
    318      -5.7053      1.00000
    319      -5.6648      1.00000
    320      -5.5720      1.00000
    321      -5.5504      1.00000
    322      -5.5077      1.00000
    323      -5.4734      1.00000
    324      -5.4082      1.00000
    325      -5.3955      1.00000
    326      -5.3673      1.00000
    327      -5.3401      1.00000
    328      -5.3286      1.00000
    329      -5.3171      1.00000
    330      -5.2941      1.00000
    331      -5.2815      1.00000
    332      -5.2686      1.00000
    333      -5.2501      1.00000
    334      -5.2249      1.00000
    335      -5.1977      1.00000
    336      -5.1707      1.00000
    337      -5.1284      1.00000
    338      -5.1225      1.00000
    339      -5.0969      1.00000
    340      -5.0850      1.00000
    341      -5.0512      1.00000
    342      -5.0159      1.00000
    343      -4.9889      1.00000
    344      -4.9675      1.00000
    345      -4.9545      1.00000
    346      -4.9462      1.00000
    347      -4.9166      1.00000
    348      -4.9125      1.00000
    349      -4.8990      1.00000
    350      -4.8928      1.00000
    351      -4.8770      1.00000
    352      -4.8417      1.00000
    353      -4.8156      1.00000
    354      -4.8083      1.00000
    355      -4.7936      1.00000
    356      -4.7804      1.00000
    357      -4.7732      1.00000
    358      -4.7601      1.00000
    359      -4.7528      1.00000
    360      -4.7171      1.00000
    361      -4.7127      1.00000
    362      -4.6895      1.00000
    363      -4.6859      1.00000
    364      -4.6744      1.00000
    365      -4.6657      1.00000
    366      -4.6503      1.00000
    367      -4.6334      1.00000
    368      -4.6231      1.00000
    369      -4.6036      1.00000
    370      -4.5882      1.00000
    371      -4.5798      1.00000
    372      -4.5629      1.00000
    373      -4.5557      1.00000
    374      -4.5371      1.00000
    375      -4.5113      1.00000
    376      -4.5017      1.00000
    377      -4.4948      1.00000
    378      -4.4894      1.00000
    379      -4.4620      1.00000
    380      -4.4424      1.00000
    381      -4.4321      1.00000
    382      -4.4308      1.00000
    383      -4.4194      1.00000
    384      -4.4044      1.00000
    385      -4.3944      1.00000
    386      -4.3882      1.00000
    387      -4.3799      1.00000
    388      -4.3737      1.00000
    389      -4.3527      1.00000
    390      -4.3369      1.00000
    391      -4.3255      1.00000
    392      -4.3049      1.00000
    393      -4.2995      1.00000
    394      -4.2794      1.00000
    395      -4.2574      1.00000
    396      -4.2494      1.00000
    397      -4.2222      1.00000
    398      -4.2117      1.00000
    399      -4.1837      1.00000
    400      -4.1661      1.00000
    401      -4.1558      1.00000
    402      -4.1469      1.00000
    403      -4.1309      1.00000
    404      -4.1263      1.00000
    405      -4.1087      1.00000
    406      -4.1009      1.00000
    407      -4.0781      1.00000
    408      -4.0677      1.00000
    409      -4.0409      1.00000
    410      -4.0179      1.00000
    411      -3.9974      1.00000
    412      -3.9914      1.00000
    413      -3.9671      1.00000
    414      -3.9573      1.00000
    415      -3.9473      1.00000
    416      -3.9218      1.00000
    417      -3.9112      1.00000
    418      -3.8835      1.00000
    419      -3.8627      1.00000
    420      -3.8612      1.00000
    421      -3.8497      1.00000
    422      -3.8326      1.00000
    423      -3.8127      1.00000
    424      -3.8017      1.00000
    425      -3.7581      1.00000
    426      -3.7366      1.00000
    427      -3.7099      1.00000
    428      -3.7009      1.00000
    429      -3.6887      1.00000
    430      -3.6731      1.00000
    431      -3.6620      1.00000
    432      -3.6504      1.00000
    433      -3.6350      1.00000
    434      -3.5961      1.00000
    435      -3.5872      1.00000
    436      -3.5808      1.00000
    437      -3.5684      1.00000
    438      -3.5615      1.00000
    439      -3.5540      1.00000
    440      -3.5363      1.00000
    441      -3.5253      1.00000
    442      -3.5072      1.00000
    443      -3.5014      1.00000
    444      -3.4800      1.00000
    445      -3.4781      1.00000
    446      -3.4635      1.00000
    447      -3.4586      1.00000
    448      -3.4544      1.00000
    449      -3.4396      1.00000
    450      -3.4301      1.00000
    451      -3.4248      1.00000
    452      -3.4018      1.00000
    453      -3.3952      1.00000
    454      -3.3913      1.00000
    455      -3.3782      1.00000
    456      -3.3722      1.00000
    457      -3.3688      1.00000
    458      -3.3431      1.00000
    459      -3.3164      1.00000
    460      -3.3056      1.00000
    461      -3.2833      1.00000
    462      -3.2804      1.00000
    463      -3.2616      1.00000
    464      -3.2557      1.00000
    465      -3.2463      1.00000
    466      -3.2372      1.00000
    467      -3.2319      1.00000
    468      -3.2203      1.00000
    469      -3.2081      1.00000
    470      -3.1813      1.00000
    471      -3.1734      1.00000
    472      -3.1606      1.00000
    473      -3.1505      1.00000
    474      -3.1334      1.00000
    475      -3.1294      1.00000
    476      -3.1130      1.00000
    477      -3.0806      1.00000
    478      -3.0758      1.00000
    479      -3.0648      1.00000
    480      -3.0570      1.00000
    481      -3.0521      1.00000
    482      -3.0456      1.00000
    483      -3.0292      1.00000
    484      -3.0093      1.00000
    485      -3.0072      1.00000
    486      -3.0020      1.00000
    487      -2.9923      1.00000
    488      -2.9797      1.00000
    489      -2.9715      1.00000
    490      -2.9586      1.00000
    491      -2.9496      1.00000
    492      -2.9364      1.00000
    493      -2.9158      1.00000
    494      -2.9009      1.00000
    495      -2.8832      1.00000
    496      -2.8766      1.00000
    497      -2.8568      1.00000
    498      -2.8364      1.00000
    499      -2.8335      1.00000
    500      -2.8252      1.00000
    501      -2.8125      1.00000
    502      -2.8076      1.00000
    503      -2.7998      1.00000
    504      -2.7798      1.00000
    505      -2.7594      1.00000
    506      -2.7504      1.00000
    507      -2.7438      1.00000
    508      -2.7221      1.00000
    509      -2.7205      1.00000
    510      -2.7064      1.00000
    511      -2.7028      1.00000
    512      -2.6975      1.00000
    513      -2.6890      1.00000
    514      -2.6723      1.00000
    515      -2.6620      1.00000
    516      -2.6535      1.00000
    517      -2.6369      1.00000
    518      -2.6329      1.00000
    519      -2.6198      1.00000
    520      -2.6106      1.00000
    521      -2.5829      1.00000
    522      -2.5576      1.00000
    523      -2.5501      1.00000
    524      -2.5446      1.00000
    525      -2.5166      1.00000
    526      -2.5123      1.00000
    527      -2.5039      1.00000
    528      -2.4937      1.00000
    529      -2.4839      1.00000
    530      -2.4698      1.00000
    531      -2.4679      1.00000
    532      -2.4478      1.00000
    533      -2.4408      1.00000
    534      -2.4215      1.00000
    535      -2.4052      1.00000
    536      -2.3834      1.00000
    537      -2.3803      1.00000
    538      -2.3708      1.00000
    539      -2.3510      1.00000
    540      -2.3218      1.00000
    541      -2.3080      1.00000
    542      -2.2923      1.00000
    543      -2.2712      1.00000
    544      -2.2571      1.00000
    545      -2.2392      1.00000
    546      -2.2121      1.00000
    547      -2.1959      1.00000
    548      -2.1762      1.00000
    549      -2.1319      1.00000
    550      -2.0878      1.00000
    551      -2.0636      1.00000
    552      -2.0118      1.00000
    553      -1.9935      1.00000
    554      -1.9585      1.00000
    555      -1.9273      1.00000
    556      -1.9034      1.00000
    557      -1.8984      1.00000
    558      -1.8869      1.00000
    559      -1.8790      1.00000
    560      -1.8671      1.00000
    561      -1.8628      1.00000
    562      -1.8230      1.00000
    563      -1.7945      1.00000
    564      -1.7723      1.00000
    565      -1.7529      1.00000
    566       5.7840      0.00000
    567       6.8727      0.00000
    568       7.0166      0.00000
    569       7.1111      0.00000
    570       7.1764      0.00000
    571       7.2136      0.00000
    572       7.2559      0.00000
    573       7.3267      0.00000
    574       7.3513      0.00000
    575       7.4451      0.00000
    576       7.5108      0.00000
    577       7.5580      0.00000
    578       7.5853      0.00000
    579       7.9334      0.00000
    580       8.2145      0.00000
    581       8.2367      0.00000
    582       8.3293      0.00000
    583       8.3442      0.00000
    584       8.3951      0.00000
    585       8.4325      0.00000
    586       8.4689      0.00000
    587       8.5335      0.00000
    588       8.5629      0.00000
    589       8.6048      0.00000
    590       8.6185      0.00000
    591       8.6980      0.00000
    592       8.7436      0.00000
    593       8.7856      0.00000
    594       8.8211      0.00000
    595       8.8742      0.00000
    596       8.9188      0.00000
    597       8.9697      0.00000
    598       8.9951      0.00000
    599       9.0649      0.00000
    600       9.1205      0.00000
    601       9.1431      0.00000
    602       9.1807      0.00000
    603       9.2091      0.00000
    604       9.2290      0.00000
    605       9.2452      0.00000
    606       9.2656      0.00000
    607       9.2884      0.00000
    608       9.2970      0.00000
    609       9.3082      0.00000
    610       9.3235      0.00000
    611       9.3563      0.00000
    612       9.3680      0.00000
    613       9.3754      0.00000
    614       9.4028      0.00000
    615       9.4213      0.00000
    616       9.4234      0.00000
    617       9.4658      0.00000
    618       9.4766      0.00000
    619       9.4896      0.00000
    620       9.5492      0.00000
    621       9.5627      0.00000
    622       9.5942      0.00000
    623       9.6084      0.00000
    624       9.6268      0.00000
    625       9.6556      0.00000
    626       9.6724      0.00000
    627       9.6846      0.00000
    628       9.7127      0.00000
    629       9.7214      0.00000
    630       9.7593      0.00000
    631       9.7822      0.00000
    632       9.7910      0.00000
    633       9.7972      0.00000
    634       9.8055      0.00000
    635       9.8136      0.00000
    636       9.8200      0.00000
    637       9.8311      0.00000
    638       9.8554      0.00000
    639       9.8570      0.00000
    640       9.8678      0.00000
    641       9.9094      0.00000
    642       9.9418      0.00000
    643       9.9574      0.00000
    644       9.9948      0.00000
    645       9.9971      0.00000
    646      10.0277      0.00000
    647      10.0613      0.00000
    648      10.1035      0.00000
    649      10.1159      0.00000
    650      10.1184      0.00000
    651      10.1640      0.00000
    652      10.1870      0.00000
    653      10.2079      0.00000
    654      10.2190      0.00000
    655      10.2385      0.00000
    656      10.2546      0.00000
    657      10.3030      0.00000
    658      10.3089      0.00000
    659      10.3328      0.00000
    660      10.3366      0.00000
    661      10.3467      0.00000
    662      10.3685      0.00000
    663      10.3790      0.00000
    664      10.4032      0.00000
    665      10.4193      0.00000
    666      10.4331      0.00000
    667      10.4962      0.00000
    668      10.5009      0.00000
    669      10.5164      0.00000
    670      10.5484      0.00000
    671      10.5595      0.00000
    672      10.5691      0.00000
    673      10.5832      0.00000
    674      10.5922      0.00000
    675      10.6073      0.00000
    676      10.6217      0.00000
    677      10.6473      0.00000
    678      10.6680      0.00000
    679      10.6845      0.00000
    680      10.6906      0.00000
    681      10.7125      0.00000
    682      10.7238      0.00000
    683      10.7337      0.00000
    684      10.7708      0.00000
    685      10.7997      0.00000
    686      10.8472      0.00000
    687      10.8666      0.00000
    688      10.8840      0.00000
    689      10.8912      0.00000
    690      10.9320      0.00000
    691      10.9435      0.00000
    692      10.9454      0.00000
    693      10.9564      0.00000
    694      10.9913      0.00000
    695      11.0169      0.00000
    696      11.0215      0.00000
    697      11.0287      0.00000
    698      11.0602      0.00000
    699      11.1304      0.00000
    700      11.1438      0.00000
    701      11.1713      0.00000
    702      11.1958      0.00000
    703      11.2055      0.00000
    704      11.2269      0.00000
    705      11.2525      0.00000
    706      11.2575      0.00000
    707      11.2808      0.00000
    708      11.2898      0.00000
    709      11.3159      0.00000
    710      11.3564      0.00000
    711      11.3697      0.00000
    712      11.3952      0.00000
    713      11.4122      0.00000
    714      11.4437      0.00000
    715      11.4517      0.00000
    716      11.4805      0.00000
    717      11.4908      0.00000
    718      11.5029      0.00000
    719      11.5170      0.00000
    720      11.5362      0.00000
    721      11.5505      0.00000
    722      11.5700      0.00000
    723      11.5956      0.00000
    724      11.6152      0.00000
    725      11.6458      0.00000
    726      11.6595      0.00000
    727      11.6625      0.00000
    728      11.6793      0.00000
    729      11.7162      0.00000
    730      11.7322      0.00000
    731      11.7683      0.00000
    732      11.7942      0.00000
    733      11.8055      0.00000
    734      11.8184      0.00000
    735      11.8369      0.00000
    736      11.8467      0.00000
    737      11.8605      0.00000
    738      11.8801      0.00000
    739      11.9014      0.00000
    740      11.9232      0.00000
    741      11.9260      0.00000
    742      11.9354      0.00000
    743      11.9454      0.00000
    744      11.9718      0.00000
    745      11.9748      0.00000
    746      11.9890      0.00000
    747      11.9989      0.00000
    748      12.0113      0.00000
    749      12.0265      0.00000
    750      12.0475      0.00000
    751      12.0657      0.00000
    752      12.0768      0.00000
    753      12.0948      0.00000
    754      12.0985      0.00000
    755      12.1070      0.00000
    756      12.1276      0.00000
    757      12.1328      0.00000
    758      12.1594      0.00000
    759      12.1714      0.00000
    760      12.1926      0.00000
    761      12.2090      0.00000
    762      12.2266      0.00000
    763      12.2344      0.00000
    764      12.2536      0.00000
    765      12.2639      0.00000
    766      12.2886      0.00000
    767      12.2990      0.00000
    768      12.3367      0.00000
 Fermi energy:        -1.4526846866

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0818      1.00000
      2     -23.7392      1.00000
      3     -23.6995      1.00000
      4     -23.6940      1.00000
      5     -23.6412      1.00000
      6     -23.5712      1.00000
      7     -23.5590      1.00000
      8     -23.5327      1.00000
      9     -23.4999      1.00000
     10     -23.3326      1.00000
     11     -23.2858      1.00000
     12     -23.2674      1.00000
     13     -23.2620      1.00000
     14     -23.2225      1.00000
     15     -23.2125      1.00000
     16     -23.1730      1.00000
     17     -23.1549      1.00000
     18     -23.0655      1.00000
     19     -23.0113      1.00000
     20     -22.9894      1.00000
     21     -22.9720      1.00000
     22     -22.9694      1.00000
     23     -22.9437      1.00000
     24     -22.9331      1.00000
     25     -22.9270      1.00000
     26     -22.9119      1.00000
     27     -22.9018      1.00000
     28     -22.8766      1.00000
     29     -22.7399      1.00000
     30     -22.5863      1.00000
     31     -22.5590      1.00000
     32     -22.5340      1.00000
     33     -22.4802      1.00000
     34     -22.4289      1.00000
     35     -22.3630      1.00000
     36     -22.3569      1.00000
     37     -22.3362      1.00000
     38     -22.3114      1.00000
     39     -22.2908      1.00000
     40     -22.2897      1.00000
     41     -22.2808      1.00000
     42     -22.2416      1.00000
     43     -22.2340      1.00000
     44     -22.2111      1.00000
     45     -22.1532      1.00000
     46     -22.0679      1.00000
     47     -21.9135      1.00000
     48     -21.9024      1.00000
     49     -21.8726      1.00000
     50     -21.8703      1.00000
     51     -21.8585      1.00000
     52     -21.8307      1.00000
     53     -21.8133      1.00000
     54     -21.7904      1.00000
     55     -21.7852      1.00000
     56     -21.7706      1.00000
     57     -21.7682      1.00000
     58     -21.7678      1.00000
     59     -21.7583      1.00000
     60     -21.7531      1.00000
     61     -21.7507      1.00000
     62     -21.7492      1.00000
     63     -21.7430      1.00000
     64     -21.7379      1.00000
     65     -21.7154      1.00000
     66     -21.7014      1.00000
     67     -21.6576      1.00000
     68     -21.5154      1.00000
     69     -21.4877      1.00000
     70     -21.4694      1.00000
     71     -21.4256      1.00000
     72     -21.4133      1.00000
     73     -21.4040      1.00000
     74     -21.3774      1.00000
     75     -21.3564      1.00000
     76     -21.3406      1.00000
     77     -21.3241      1.00000
     78     -21.3083      1.00000
     79     -21.2962      1.00000
     80     -21.2906      1.00000
     81     -21.2831      1.00000
     82     -21.2682      1.00000
     83     -21.2568      1.00000
     84     -21.2196      1.00000
     85     -21.1954      1.00000
     86     -21.1269      1.00000
     87     -21.1147      1.00000
     88     -21.0848      1.00000
     89     -21.0623      1.00000
     90     -21.0617      1.00000
     91     -21.0465      1.00000
     92     -21.0254      1.00000
     93     -21.0094      1.00000
     94     -21.0029      1.00000
     95     -20.9960      1.00000
     96     -20.9847      1.00000
     97     -20.9648      1.00000
     98     -20.9522      1.00000
     99     -20.9490      1.00000
    100     -20.9475      1.00000
    101     -20.9265      1.00000
    102     -20.9191      1.00000
    103     -20.9120      1.00000
    104     -20.9106      1.00000
    105     -20.9022      1.00000
    106     -20.8961      1.00000
    107     -20.8880      1.00000
    108     -20.8813      1.00000
    109     -20.8786      1.00000
    110     -20.8711      1.00000
    111     -20.8675      1.00000
    112     -20.8611      1.00000
    113     -20.8244      1.00000
    114     -20.8141      1.00000
    115     -20.7276      1.00000
    116     -20.7200      1.00000
    117     -20.7145      1.00000
    118     -20.6935      1.00000
    119     -20.6676      1.00000
    120     -20.6556      1.00000
    121     -20.6369      1.00000
    122     -20.5553      1.00000
    123     -20.5501      1.00000
    124     -20.5324      1.00000
    125     -20.5108      1.00000
    126     -20.4970      1.00000
    127     -20.4763      1.00000
    128     -20.4586      1.00000
    129     -13.7521      1.00000
    130     -13.7102      1.00000
    131     -13.6870      1.00000
    132     -13.5566      1.00000
    133     -13.5508      1.00000
    134     -13.5449      1.00000
    135     -13.5211      1.00000
    136     -13.5110      1.00000
    137     -13.5065      1.00000
    138     -13.4980      1.00000
    139     -13.4871      1.00000
    140     -13.4799      1.00000
    141     -13.4575      1.00000
    142     -13.4478      1.00000
    143     -13.4468      1.00000
    144     -13.4446      1.00000
    145     -13.4263      1.00000
    146     -13.4212      1.00000
    147     -13.4195      1.00000
    148     -13.4108      1.00000
    149     -13.4047      1.00000
    150     -13.4017      1.00000
    151     -13.3990      1.00000
    152     -13.3947      1.00000
    153     -13.3941      1.00000
    154     -13.3906      1.00000
    155     -13.3863      1.00000
    156     -13.3839      1.00000
    157     -13.3820      1.00000
    158     -13.3749      1.00000
    159     -13.3714      1.00000
    160     -13.3664      1.00000
    161     -13.3652      1.00000
    162     -13.3557      1.00000
    163     -13.3545      1.00000
    164     -13.3517      1.00000
    165     -13.3510      1.00000
    166     -13.3465      1.00000
    167     -13.3451      1.00000
    168     -13.3426      1.00000
    169     -13.3342      1.00000
    170     -13.3296      1.00000
    171     -13.3229      1.00000
    172     -13.3173      1.00000
    173     -13.3052      1.00000
    174     -13.2974      1.00000
    175     -13.2953      1.00000
    176     -13.2796      1.00000
    177     -11.6575      1.00000
    178     -11.4755      1.00000
    179     -11.3571      1.00000
    180     -11.3182      1.00000
    181     -11.0062      1.00000
    182     -10.9413      1.00000
    183     -10.9229      1.00000
    184     -10.8053      1.00000
    185     -10.7948      1.00000
    186     -10.7559      1.00000
    187     -10.7045      1.00000
    188     -10.6470      1.00000
    189     -10.6148      1.00000
    190     -10.5983      1.00000
    191     -10.5287      1.00000
    192     -10.4723      1.00000
    193     -10.1912      1.00000
    194     -10.1246      1.00000
    195     -10.0731      1.00000
    196     -10.0490      1.00000
    197     -10.0193      1.00000
    198      -9.9960      1.00000
    199      -9.9615      1.00000
    200      -9.9011      1.00000
    201      -9.8189      1.00000
    202      -9.7971      1.00000
    203      -9.7591      1.00000
    204      -9.7504      1.00000
    205      -9.2665      1.00000
    206      -9.1002      1.00000
    207      -9.0063      1.00000
    208      -8.9277      1.00000
    209      -8.9030      1.00000
    210      -8.8663      1.00000
    211      -8.8464      1.00000
    212      -8.8173      1.00000
    213      -8.7993      1.00000
    214      -8.7622      1.00000
    215      -8.7571      1.00000
    216      -8.6473      1.00000
    217      -8.6055      1.00000
    218      -8.4875      1.00000
    219      -8.4046      1.00000
    220      -8.3641      1.00000
    221      -8.2196      1.00000
    222      -8.2053      1.00000
    223      -8.1713      1.00000
    224      -8.0708      1.00000
    225      -8.0193      1.00000
    226      -7.9900      1.00000
    227      -7.9664      1.00000
    228      -7.9504      1.00000
    229      -7.9184      1.00000
    230      -7.9047      1.00000
    231      -7.8939      1.00000
    232      -7.8787      1.00000
    233      -7.8460      1.00000
    234      -7.8246      1.00000
    235      -7.8175      1.00000
    236      -7.8071      1.00000
    237      -7.7913      1.00000
    238      -7.7561      1.00000
    239      -7.7467      1.00000
    240      -7.7104      1.00000
    241      -7.6819      1.00000
    242      -7.6682      1.00000
    243      -7.6516      1.00000
    244      -7.6040      1.00000
    245      -7.5652      1.00000
    246      -7.5332      1.00000
    247      -7.5217      1.00000
    248      -7.4820      1.00000
    249      -7.4720      1.00000
    250      -7.4455      1.00000
    251      -7.4170      1.00000
    252      -7.4130      1.00000
    253      -7.3656      1.00000
    254      -7.3478      1.00000
    255      -7.3252      1.00000
    256      -7.3099      1.00000
    257      -7.2289      1.00000
    258      -7.1165      1.00000
    259      -6.9400      1.00000
    260      -6.8795      1.00000
    261      -6.8231      1.00000
    262      -6.7765      1.00000
    263      -6.7693      1.00000
    264      -6.7453      1.00000
    265      -6.7410      1.00000
    266      -6.7228      1.00000
    267      -6.7137      1.00000
    268      -6.6847      1.00000
    269      -6.6800      1.00000
    270      -6.6522      1.00000
    271      -6.6262      1.00000
    272      -6.5940      1.00000
    273      -6.5860      1.00000
    274      -6.5655      1.00000
    275      -6.5568      1.00000
    276      -6.5464      1.00000
    277      -6.5187      1.00000
    278      -6.4856      1.00000
    279      -6.4479      1.00000
    280      -6.4033      1.00000
    281      -6.3961      1.00000
    282      -6.3810      1.00000
    283      -6.3760      1.00000
    284      -6.3636      1.00000
    285      -6.3453      1.00000
    286      -6.3235      1.00000
    287      -6.2971      1.00000
    288      -6.2528      1.00000
    289      -6.2447      1.00000
    290      -6.2230      1.00000
    291      -6.2075      1.00000
    292      -6.2046      1.00000
    293      -6.1919      1.00000
    294      -6.1522      1.00000
    295      -6.1277      1.00000
    296      -6.1188      1.00000
    297      -6.1119      1.00000
    298      -6.0894      1.00000
    299      -6.0653      1.00000
    300      -6.0349      1.00000
    301      -6.0267      1.00000
    302      -6.0152      1.00000
    303      -6.0008      1.00000
    304      -5.9954      1.00000
    305      -5.9176      1.00000
    306      -5.8604      1.00000
    307      -5.8513      1.00000
    308      -5.8191      1.00000
    309      -5.7782      1.00000
    310      -5.7691      1.00000
    311      -5.7548      1.00000
    312      -5.7081      1.00000
    313      -5.7046      1.00000
    314      -5.6611      1.00000
    315      -5.5460      1.00000
    316      -5.5057      1.00000
    317      -5.4534      1.00000
    318      -5.4029      1.00000
    319      -5.3869      1.00000
    320      -5.3711      1.00000
    321      -5.3645      1.00000
    322      -5.3333      1.00000
    323      -5.3248      1.00000
    324      -5.3016      1.00000
    325      -5.2915      1.00000
    326      -5.2718      1.00000
    327      -5.2587      1.00000
    328      -5.2243      1.00000
    329      -5.2005      1.00000
    330      -5.1835      1.00000
    331      -5.1564      1.00000
    332      -5.1282      1.00000
    333      -5.1178      1.00000
    334      -5.0982      1.00000
    335      -5.0652      1.00000
    336      -5.0429      1.00000
    337      -5.0035      1.00000
    338      -4.9607      1.00000
    339      -4.9539      1.00000
    340      -4.9450      1.00000
    341      -4.9167      1.00000
    342      -4.9142      1.00000
    343      -4.9042      1.00000
    344      -4.8985      1.00000
    345      -4.8790      1.00000
    346      -4.8411      1.00000
    347      -4.8352      1.00000
    348      -4.8113      1.00000
    349      -4.8066      1.00000
    350      -4.7994      1.00000
    351      -4.7755      1.00000
    352      -4.7687      1.00000
    353      -4.7433      1.00000
    354      -4.7318      1.00000
    355      -4.7134      1.00000
    356      -4.6996      1.00000
    357      -4.6870      1.00000
    358      -4.6704      1.00000
    359      -4.6619      1.00000
    360      -4.6547      1.00000
    361      -4.6407      1.00000
    362      -4.6232      1.00000
    363      -4.6176      1.00000
    364      -4.5957      1.00000
    365      -4.5781      1.00000
    366      -4.5613      1.00000
    367      -4.5509      1.00000
    368      -4.5467      1.00000
    369      -4.5424      1.00000
    370      -4.5222      1.00000
    371      -4.5026      1.00000
    372      -4.4864      1.00000
    373      -4.4688      1.00000
    374      -4.4569      1.00000
    375      -4.4381      1.00000
    376      -4.4267      1.00000
    377      -4.4225      1.00000
    378      -4.4184      1.00000
    379      -4.4111      1.00000
    380      -4.3988      1.00000
    381      -4.3828      1.00000
    382      -4.3760      1.00000
    383      -4.3653      1.00000
    384      -4.3469      1.00000
    385      -4.3390      1.00000
    386      -4.3137      1.00000
    387      -4.3031      1.00000
    388      -4.2948      1.00000
    389      -4.2898      1.00000
    390      -4.2524      1.00000
    391      -4.2394      1.00000
    392      -4.2218      1.00000
    393      -4.2059      1.00000
    394      -4.1760      1.00000
    395      -4.1610      1.00000
    396      -4.1499      1.00000
    397      -4.1326      1.00000
    398      -4.1209      1.00000
    399      -4.1169      1.00000
    400      -4.1034      1.00000
    401      -4.0797      1.00000
    402      -4.0730      1.00000
    403      -4.0604      1.00000
    404      -4.0221      1.00000
    405      -4.0006      1.00000
    406      -3.9881      1.00000
    407      -3.9658      1.00000
    408      -3.9595      1.00000
    409      -3.9482      1.00000
    410      -3.9210      1.00000
    411      -3.9089      1.00000
    412      -3.8818      1.00000
    413      -3.8649      1.00000
    414      -3.8622      1.00000
    415      -3.8421      1.00000
    416      -3.8298      1.00000
    417      -3.8140      1.00000
    418      -3.8054      1.00000
    419      -3.7772      1.00000
    420      -3.7619      1.00000
    421      -3.7299      1.00000
    422      -3.7280      1.00000
    423      -3.6947      1.00000
    424      -3.6854      1.00000
    425      -3.6773      1.00000
    426      -3.6580      1.00000
    427      -3.6378      1.00000
    428      -3.6295      1.00000
    429      -3.6099      1.00000
    430      -3.5899      1.00000
    431      -3.5754      1.00000
    432      -3.5663      1.00000
    433      -3.5514      1.00000
    434      -3.5467      1.00000
    435      -3.5441      1.00000
    436      -3.5227      1.00000
    437      -3.5130      1.00000
    438      -3.4841      1.00000
    439      -3.4813      1.00000
    440      -3.4752      1.00000
    441      -3.4636      1.00000
    442      -3.4468      1.00000
    443      -3.4376      1.00000
    444      -3.4310      1.00000
    445      -3.4193      1.00000
    446      -3.4081      1.00000
    447      -3.4006      1.00000
    448      -3.3888      1.00000
    449      -3.3800      1.00000
    450      -3.3598      1.00000
    451      -3.3411      1.00000
    452      -3.3255      1.00000
    453      -3.3109      1.00000
    454      -3.3042      1.00000
    455      -3.2882      1.00000
    456      -3.2783      1.00000
    457      -3.2690      1.00000
    458      -3.2496      1.00000
    459      -3.2390      1.00000
    460      -3.2299      1.00000
    461      -3.2283      1.00000
    462      -3.2101      1.00000
    463      -3.2023      1.00000
    464      -3.1859      1.00000
    465      -3.1734      1.00000
    466      -3.1646      1.00000
    467      -3.1449      1.00000
    468      -3.1383      1.00000
    469      -3.1341      1.00000
    470      -3.1208      1.00000
    471      -3.1049      1.00000
    472      -3.0725      1.00000
    473      -3.0651      1.00000
    474      -3.0611      1.00000
    475      -3.0546      1.00000
    476      -3.0454      1.00000
    477      -3.0239      1.00000
    478      -3.0205      1.00000
    479      -3.0093      1.00000
    480      -3.0047      1.00000
    481      -2.9914      1.00000
    482      -2.9841      1.00000
    483      -2.9731      1.00000
    484      -2.9620      1.00000
    485      -2.9453      1.00000
    486      -2.9372      1.00000
    487      -2.9139      1.00000
    488      -2.9013      1.00000
    489      -2.8922      1.00000
    490      -2.8855      1.00000
    491      -2.8735      1.00000
    492      -2.8460      1.00000
    493      -2.8353      1.00000
    494      -2.8295      1.00000
    495      -2.8193      1.00000
    496      -2.8081      1.00000
    497      -2.8029      1.00000
    498      -2.7920      1.00000
    499      -2.7728      1.00000
    500      -2.7588      1.00000
    501      -2.7487      1.00000
    502      -2.7330      1.00000
    503      -2.7236      1.00000
    504      -2.7148      1.00000
    505      -2.7029      1.00000
    506      -2.6960      1.00000
    507      -2.6912      1.00000
    508      -2.6773      1.00000
    509      -2.6657      1.00000
    510      -2.6491      1.00000
    511      -2.6390      1.00000
    512      -2.6293      1.00000
    513      -2.6212      1.00000
    514      -2.6077      1.00000
    515      -2.5785      1.00000
    516      -2.5529      1.00000
    517      -2.5515      1.00000
    518      -2.5399      1.00000
    519      -2.5286      1.00000
    520      -2.5115      1.00000
    521      -2.5024      1.00000
    522      -2.4936      1.00000
    523      -2.4812      1.00000
    524      -2.4731      1.00000
    525      -2.4674      1.00000
    526      -2.4493      1.00000
    527      -2.4343      1.00000
    528      -2.4238      1.00000
    529      -2.4189      1.00000
    530      -2.4022      1.00000
    531      -2.3807      1.00000
    532      -2.3743      1.00000
    533      -2.3704      1.00000
    534      -2.3213      1.00000
    535      -2.3179      1.00000
    536      -2.3040      1.00000
    537      -2.2912      1.00000
    538      -2.2551      1.00000
    539      -2.2532      1.00000
    540      -2.1955      1.00000
    541      -2.1824      1.00000
    542      -2.1757      1.00000
    543      -2.1319      1.00000
    544      -2.0882      1.00000
    545      -2.0629      1.00000
    546      -2.0111      1.00000
    547      -1.9911      1.00000
    548      -1.9576      1.00000
    549      -1.9266      1.00000
    550      -1.9035      1.00000
    551      -1.8985      1.00000
    552      -1.8872      1.00000
    553      -1.8788      1.00000
    554      -1.8665      1.00000
    555      -1.8629      1.00000
    556      -1.8238      1.00000
    557      -1.7956      1.00000
    558      -1.7724      1.00000
    559      -1.7527      1.00000
    560       0.3561      0.00000
    561       3.7481      0.00000
    562       3.8893      0.00000
    563       4.0200      0.00000
    564       4.4915      0.00000
    565       4.5868      0.00000
    566       5.8187      0.00000
    567       6.9583      0.00000
    568       7.1007      0.00000
    569       7.1377      0.00000
    570       7.1863      0.00000
    571       7.2316      0.00000
    572       7.2577      0.00000
    573       7.3382      0.00000
    574       7.3772      0.00000
    575       7.4549      0.00000
    576       7.5271      0.00000
    577       7.5666      0.00000
    578       7.5918      0.00000
    579       7.9438      0.00000
    580       8.2780      0.00000
    581       8.3228      0.00000
    582       8.3567      0.00000
    583       8.3778      0.00000
    584       8.4171      0.00000
    585       8.4610      0.00000
    586       8.4752      0.00000
    587       8.5524      0.00000
    588       8.5662      0.00000
    589       8.6160      0.00000
    590       8.6512      0.00000
    591       8.7144      0.00000
    592       8.7688      0.00000
    593       8.8354      0.00000
    594       8.8504      0.00000
    595       8.8915      0.00000
    596       8.9783      0.00000
    597       8.9935      0.00000
    598       9.0162      0.00000
    599       9.0871      0.00000
    600       9.1352      0.00000
    601       9.1561      0.00000
    602       9.2011      0.00000
    603       9.2245      0.00000
    604       9.2460      0.00000
    605       9.2685      0.00000
    606       9.2839      0.00000
    607       9.2952      0.00000
    608       9.3129      0.00000
    609       9.3191      0.00000
    610       9.3394      0.00000
    611       9.3778      0.00000
    612       9.3842      0.00000
    613       9.4022      0.00000
    614       9.4199      0.00000
    615       9.4262      0.00000
    616       9.4331      0.00000
    617       9.4838      0.00000
    618       9.4923      0.00000
    619       9.5174      0.00000
    620       9.5657      0.00000
    621       9.5702      0.00000
    622       9.6081      0.00000
    623       9.6153      0.00000
    624       9.6348      0.00000
    625       9.6700      0.00000
    626       9.6836      0.00000
    627       9.6965      0.00000
    628       9.7302      0.00000
    629       9.7588      0.00000
    630       9.7681      0.00000
    631       9.7967      0.00000
    632       9.8051      0.00000
    633       9.8083      0.00000
    634       9.8154      0.00000
    635       9.8216      0.00000
    636       9.8358      0.00000
    637       9.8377      0.00000
    638       9.8683      0.00000
    639       9.8731      0.00000
    640       9.8750      0.00000
    641       9.9306      0.00000
    642       9.9565      0.00000
    643       9.9710      0.00000
    644      10.0003      0.00000
    645      10.0126      0.00000
    646      10.0678      0.00000
    647      10.0835      0.00000
    648      10.1195      0.00000
    649      10.1243      0.00000
    650      10.1394      0.00000
    651      10.1841      0.00000
    652      10.2002      0.00000
    653      10.2228      0.00000
    654      10.2391      0.00000
    655      10.2575      0.00000
    656      10.2765      0.00000
    657      10.3093      0.00000
    658      10.3225      0.00000
    659      10.3484      0.00000
    660      10.3512      0.00000
    661      10.3644      0.00000
    662      10.3746      0.00000
    663      10.3967      0.00000
    664      10.4155      0.00000
    665      10.4317      0.00000
    666      10.4506      0.00000
    667      10.5164      0.00000
    668      10.5227      0.00000
    669      10.5307      0.00000
    670      10.5631      0.00000
    671      10.5745      0.00000
    672      10.5815      0.00000
    673      10.5953      0.00000
    674      10.6066      0.00000
    675      10.6197      0.00000
    676      10.6320      0.00000
    677      10.6615      0.00000
    678      10.6744      0.00000
    679      10.6941      0.00000
    680      10.7064      0.00000
    681      10.7254      0.00000
    682      10.7396      0.00000
    683      10.7542      0.00000
    684      10.7787      0.00000
    685      10.8098      0.00000
    686      10.8631      0.00000
    687      10.8834      0.00000
    688      10.9069      0.00000
    689      10.9130      0.00000
    690      10.9399      0.00000
    691      10.9486      0.00000
    692      10.9668      0.00000
    693      10.9746      0.00000
    694      11.0116      0.00000
    695      11.0232      0.00000
    696      11.0358      0.00000
    697      11.0485      0.00000
    698      11.0666      0.00000
    699      11.1526      0.00000
    700      11.1569      0.00000
    701      11.1759      0.00000
    702      11.2042      0.00000
    703      11.2222      0.00000
    704      11.2361      0.00000
    705      11.2601      0.00000
    706      11.2765      0.00000
    707      11.2877      0.00000
    708      11.3131      0.00000
    709      11.3622      0.00000
    710      11.3676      0.00000
    711      11.3930      0.00000
    712      11.4213      0.00000
    713      11.4228      0.00000
    714      11.4492      0.00000
    715      11.4727      0.00000
    716      11.4916      0.00000
    717      11.5110      0.00000
    718      11.5124      0.00000
    719      11.5338      0.00000
    720      11.5500      0.00000
    721      11.5588      0.00000
    722      11.5925      0.00000
    723      11.6137      0.00000
    724      11.6316      0.00000
    725      11.6588      0.00000
    726      11.6676      0.00000
    727      11.6778      0.00000
    728      11.6913      0.00000
    729      11.7461      0.00000
    730      11.7573      0.00000
    731      11.7902      0.00000
    732      11.8088      0.00000
    733      11.8174      0.00000
    734      11.8378      0.00000
    735      11.8438      0.00000
    736      11.8564      0.00000
    737      11.8661      0.00000
    738      11.8983      0.00000
    739      11.9181      0.00000
    740      11.9348      0.00000
    741      11.9443      0.00000
    742      11.9517      0.00000
    743      11.9545      0.00000
    744      11.9820      0.00000
    745      11.9888      0.00000
    746      12.0034      0.00000
    747      12.0121      0.00000
    748      12.0209      0.00000
    749      12.0381      0.00000
    750      12.0555      0.00000
    751      12.0793      0.00000
    752      12.0816      0.00000
    753      12.1021      0.00000
    754      12.1032      0.00000
    755      12.1232      0.00000
    756      12.1399      0.00000
    757      12.1501      0.00000
    758      12.1678      0.00000
    759      12.1812      0.00000
    760      12.2021      0.00000
    761      12.2220      0.00000
    762      12.2360      0.00000
    763      12.2509      0.00000
    764      12.2610      0.00000
    765      12.2750      0.00000
    766      12.2848      0.00000
    767      12.3016      0.00000
    768      12.3245      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
-14.422  -0.010  -0.011 -13.438  -0.009  -0.010  -0.004   0.007
 -0.010 -14.429  -0.001  -0.009 -13.444  -0.001  -0.003   0.005
 -0.011  -0.001 -14.423  -0.010  -0.001 -13.438   0.002  -0.003
-13.438  -0.009  -0.010 -12.519  -0.009  -0.009  -0.004   0.006
 -0.009 -13.444  -0.001  -0.009 -12.525  -0.001  -0.003   0.005
 -0.010  -0.001 -13.438  -0.009  -0.001 -12.519   0.002  -0.003
 -0.004  -0.003   0.002  -0.004  -0.003   0.002   0.964  -3.610
  0.007   0.005  -0.003   0.006   0.005  -0.003  -3.610  13.740
 -0.005   0.000   0.011  -0.004   0.000   0.010   0.002  -0.006
  0.007   0.008   0.000   0.007   0.008   0.000   0.002  -0.006
 -0.007   0.008   0.003  -0.006   0.007   0.003   0.001  -0.002
  0.000  -0.004   0.008   0.000  -0.004   0.007   0.000  -0.001
 -0.010   0.000  -0.005  -0.009   0.000  -0.005  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-14.423  -0.010  -0.011 -13.438  -0.009  -0.010  -0.004   0.007
 -0.010 -14.429  -0.001  -0.009 -13.444  -0.001  -0.003   0.005
 -0.011  -0.001 -14.423  -0.010  -0.001 -13.438   0.002  -0.003
-13.438  -0.009  -0.010 -12.519  -0.009  -0.009  -0.004   0.007
 -0.009 -13.444  -0.001  -0.009 -12.525  -0.001  -0.003   0.005
 -0.010  -0.001 -13.438  -0.009  -0.001 -12.519   0.002  -0.003
 -0.004  -0.003   0.002  -0.004  -0.003   0.002   0.964  -3.610
  0.007   0.005  -0.003   0.007   0.005  -0.003  -3.610  13.740
 -0.005   0.000   0.011  -0.004   0.000   0.010   0.002  -0.006
  0.007   0.009   0.000   0.007   0.008   0.000   0.002  -0.006
 -0.007   0.008   0.003  -0.006   0.007   0.003   0.001  -0.002
  0.000  -0.004   0.008   0.000  -0.004   0.007   0.000  -0.001
 -0.010   0.000  -0.005  -0.009   0.000  -0.005  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.795   0.008  -0.154  -0.823  -0.020   0.147  -0.145   0.002   0.017  -0.032   0.051  -0.007   0.043
  0.008   2.525   0.010  -0.020  -0.551  -0.011  -0.105   0.001  -0.007   0.005  -0.022   0.005   0.008
 -0.154   0.010   2.635   0.147  -0.011  -0.657   0.068  -0.001  -0.043  -0.006  -0.018  -0.020   0.018
 -0.823  -0.020   0.147   0.861   0.034  -0.138   0.160   0.008  -0.013   0.026  -0.043   0.006  -0.034
 -0.020  -0.551  -0.011   0.034   0.588   0.013   0.117   0.006   0.007  -0.010   0.017  -0.002  -0.008
  0.147  -0.011  -0.657  -0.138   0.013   0.691  -0.075  -0.004   0.034   0.006   0.015   0.014  -0.014
 -0.145  -0.105   0.068   0.160   0.117  -0.075   0.246   0.013  -0.012   0.003  -0.009   0.001  -0.008
  0.002   0.001  -0.001   0.008   0.006  -0.004   0.013   0.001  -0.001   0.000  -0.000   0.000  -0.000
  0.017  -0.007  -0.043  -0.013   0.007   0.034  -0.012  -0.001   0.010   0.001   0.002  -0.003  -0.002
 -0.032   0.005  -0.006   0.026  -0.010   0.006   0.003   0.000   0.001   0.007  -0.002  -0.001  -0.005
  0.051  -0.022  -0.018  -0.043   0.017   0.015  -0.009  -0.000   0.002  -0.002   0.010  -0.001   0.001
 -0.007   0.005  -0.020   0.006  -0.002   0.014   0.001   0.000  -0.003  -0.001  -0.001   0.004  -0.000
  0.043   0.008   0.018  -0.034  -0.008  -0.014  -0.008  -0.000  -0.002  -0.005   0.001  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
 -0.004  -0.002  -0.001   0.004   0.002   0.001  -0.002  -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
 -0.001   0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.004   0.002   0.001  -0.005  -0.002  -0.000   0.002   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
  0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.002  -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
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.034   6.036   0.033   6.104
    2        0.034   6.036   0.032   6.102
    3        0.036   6.042   0.035   6.113
    4        0.034   6.035   0.032   6.101
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.034   6.037   0.033   6.104
    8        0.032   6.032   0.030   6.094
    9        0.033   6.034   0.032   6.100
   10        0.033   6.033   0.031   6.096
   11        0.033   6.035   0.032   6.100
   12        0.033   6.034   0.031   6.099
   13        0.035   6.037   0.033   6.105
   14        0.033   6.034   0.032   6.099
   15        0.034   6.035   0.032   6.100
   16        0.033   6.032   0.031   6.095
   17        0.426   0.473   0.000   0.898
   18        0.423   0.468   0.000   0.891
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.467   0.000   0.890
   22        0.423   0.467   0.000   0.890
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.422   0.466   0.000   0.888
   26        0.423   0.468   0.000   0.891
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.423   0.467   0.000   0.890
   30        0.423   0.468   0.000   0.891
   31        0.422   0.464   0.000   0.886
   32        0.664   1.026   0.000   1.690
   33        0.663   1.025   0.000   1.688
   34        0.665   1.026   0.000   1.692
   35        0.662   1.019   0.000   1.681
   36        0.663   1.025   0.000   1.688
   37        0.663   1.024   0.000   1.687
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.028   0.000   1.693
   41        0.663   1.024   0.000   1.688
   42        0.664   1.026   0.000   1.690
   43        0.664   1.026   0.000   1.689
   44        0.666   1.033   0.000   1.699
   45        0.664   1.025   0.000   1.689
   46        0.664   1.024   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.668   1.032   0.000   1.700
   49        0.669   1.033   0.000   1.702
   50        0.666   1.028   0.000   1.693
   51        0.665   1.024   0.000   1.689
   52        0.666   1.027   0.000   1.692
   53        0.667   1.031   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.665   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.666   1.027   0.000   1.692
   59        0.665   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.675   1.045   0.000   1.720
   65        0.668   1.028   0.000   1.695
   66        0.667   1.027   0.000   1.694
   67        0.666   1.024   0.000   1.690
   68        0.667   1.026   0.000   1.693
   69        0.666   1.025   0.000   1.691
   70        0.666   1.024   0.000   1.690
   71        0.666   1.025   0.000   1.692
   72        0.666   1.025   0.000   1.691
   73        0.666   1.024   0.000   1.691
   74        0.669   1.034   0.000   1.702
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.690
   77        0.667   1.025   0.000   1.692
   78        0.668   1.028   0.000   1.696
   79        0.667   1.025   0.000   1.692
   80        1.558   3.703   0.000   5.261
   81        1.557   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.254
   83        1.557   3.697   0.000   5.254
   84        1.561   3.651   0.000   5.211
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.558   3.699   0.000   5.257
   91        1.556   3.694   0.000   5.250
   92        1.556   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.701   0.000   5.258
   95        1.557   3.699   0.000   5.255
   96        1.560   3.733   0.000   5.293
   97        1.559   3.733   0.000   5.292
   98        1.557   3.731   0.000   5.289
   99        1.557   3.728   0.000   5.285
  100        1.557   3.728   0.000   5.285
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.729   0.000   5.286
  105        1.557   3.729   0.000   5.286
  106        1.558   3.733   0.000   5.291
  107        1.558   3.732   0.000   5.289
  108        1.557   3.727   0.000   5.284
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.559   3.705   0.000   5.264
  113        1.562   3.650   0.000   5.212
  114        1.558   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.260
  117        1.558   3.703   0.000   5.260
  118        1.557   3.702   0.000   5.259
  119        1.557   3.703   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.262
  123        1.557   3.707   0.000   5.264
  124        1.558   3.696   0.000   5.254
  125        1.557   3.702   0.000   5.260
  126        1.557   3.701   0.000   5.258
  127        1.558   3.704   0.000   5.261
  128        1.558   3.747   0.000   5.304
  129        1.555   3.741   0.000   5.296
  130        1.556   3.749   0.000   5.305
  131        1.556   3.747   0.000   5.303
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.302
  136        1.556   3.747   0.000   5.303
  137        1.556   3.747   0.000   5.303
  138        1.555   3.754   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.555   3.743   0.000   5.299
  141        1.556   3.747   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.595   3.357   0.000   4.953
  145        1.560   3.693   0.000   5.253
  146        1.559   3.690   0.000   5.249
  147        1.559   3.686   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.687   0.000   5.246
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.687   0.000   5.246
  153        1.559   3.686   0.000   5.245
  154        1.560   3.692   0.000   5.252
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.723   0.000   5.285
  161        1.561   3.725   0.000   5.286
  162        1.562   3.724   0.000   5.286
  163        1.561   3.722   0.000   5.282
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.285
  168        1.561   3.723   0.000   5.284
  169        1.561   3.724   0.000   5.285
  170        1.562   3.725   0.000   5.286
  171        1.561   3.727   0.000   5.288
  172        1.561   3.722   0.000   5.283
  173        1.561   3.723   0.000   5.284
  174        1.561   3.724   0.000   5.285
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.566   3.632   0.000   5.198
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.694   0.000   5.253
  182        1.560   3.694   0.000   5.254
  183        1.559   3.694   0.000   5.253
  184        1.566   3.663   0.000   5.229
  185        1.560   3.695   0.000   5.255
  186        1.560   3.694   0.000   5.254
  187        1.559   3.693   0.000   5.253
  188        1.560   3.694   0.000   5.254
  189        1.559   3.692   0.000   5.251
  190        1.559   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.253
  192        1.560   3.731   0.000   5.291
  193        1.559   3.733   0.000   5.292
  194        1.559   3.728   0.000   5.287
  195        1.560   3.734   0.000   5.293
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.293
  198        1.559   3.734   0.000   5.294
  199        1.560   3.735   0.000   5.294
  200        1.560   3.732   0.000   5.292
  201        1.560   3.737   0.000   5.297
  202        1.560   3.733   0.000   5.292
  203        1.560   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.739   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.441   0.674   5.790   6.904
--------------------------------------------------
tot        238.804 628.467   6.301 873.572



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.001  -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  -0.001
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   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   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   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       -0.004  -0.010   0.000  -0.014
   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   0.000   0.000   0.000
   84        0.010   0.138   0.000   0.148
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.008   0.000   0.009
   97        0.000   0.003   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.004   0.000   0.004
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.009   0.139   0.000   0.149
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.004   0.000   0.004
  124        0.000   0.002   0.000   0.002
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.007   0.000   0.007
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143        0.000  -0.000   0.000  -0.000
  144        0.019   0.740   0.000   0.760
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.006   0.000   0.006
  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   0.004   0.000   0.004
  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   0.002   0.000   0.002
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.010   0.170   0.000   0.180
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.003   0.093   0.000   0.097
  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   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.014   0.059   4.168   4.242
--------------------------------------------------
tot          0.072   1.393   4.168   5.633

    FORLOC:  cpu time      0.0241: real time      0.0242
    FORHF :  cpu time    173.9743: real time    174.9559
    FORNL :  cpu time      8.6417: real time      8.6918
    STRESS:  cpu time     27.2079: real time     27.4176
    FORCOR:  cpu time      0.1916: real time      0.1924
    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  -14471.78180-13345.30048-14597.47230   332.85935  -135.71670   876.03132
  Hartree  8705.88972  9745.09061  8640.04416   196.55234  -127.85177   697.89023
  E(xc)   -3261.55799 -3257.20659 -3259.98942    -1.13517    -0.21613     0.25435
  Local  -10064.51155-12227.33866 -9865.17138  -520.03778   270.41131 -1568.31836
  n-local  -523.50267  -580.59943  -551.40221    15.88705     1.72393    -2.04010
  augment   649.70745   658.28088   654.07255    -4.18962     0.43889    -1.10644
  Kinetic 19605.35384 19640.76097 19628.93431   -17.04292     2.74202    -4.38689
  Fock    -3084.70802 -3082.43718 -3085.47593    -0.29895    -1.19984     0.64438
  -------------------------------------------------------------------------------------
  Total     -47.89064   -51.52951   -39.23983     2.59430    10.33170    -1.03151
  in kB     -25.31694   -27.24060   -20.74377     1.37145     5.46176    -0.54530
  external pressure =      -24.43 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
 -----------------------------------------------------------------------------------------------
   -.155E+01 0.252E+02 0.374E+02   0.942E+00 -.239E+02 -.365E+02   0.449E+00 -.968E+00 -.689E+00
   0.259E+01 -.690E+01 0.201E+02   -.294E+01 0.666E+01 -.196E+02   0.259E+00 0.180E+00 -.327E+00
   0.244E+01 -.593E+01 0.331E+02   -.235E+01 0.482E+01 -.326E+02   -.682E-01 0.827E+00 -.354E+00
   0.889E+01 -.651E+01 0.222E+02   -.908E+01 0.616E+01 -.219E+02   0.142E+00 0.262E+00 -.240E+00
   0.737E+01 -.325E+01 0.286E+02   -.761E+01 0.308E+01 -.280E+02   0.175E+00 0.129E+00 -.457E+00
   0.492E+01 -.652E+01 0.254E+02   -.519E+01 0.626E+01 -.249E+02   0.200E+00 0.193E+00 -.381E+00
   0.186E+01 -.932E+01 0.290E+02   -.233E+01 0.890E+01 -.285E+02   0.348E+00 0.309E+00 -.391E+00
   -.157E+01 -.957E+00 0.192E+02   0.111E+01 0.786E+00 -.190E+02   0.340E+00 0.128E+00 -.203E+00
   -.224E+02 0.137E+02 -.271E+02   0.221E+02 -.129E+02 0.265E+02   0.238E+00 -.573E+00 0.453E+00
   -.289E+01 0.552E+01 -.255E+02   0.311E+01 -.528E+01 0.250E+02   -.162E+00 -.184E+00 0.324E+00
   -.771E+01 0.136E+01 -.241E+02   0.795E+01 -.138E+01 0.235E+02   -.175E+00 0.181E-01 0.475E+00
   -.184E+01 0.839E+01 -.298E+02   0.218E+01 -.809E+01 0.293E+02   -.246E+00 -.227E+00 0.422E+00
   0.122E+02 0.112E+02 -.347E+02   -.114E+02 -.107E+02 0.340E+02   -.543E+00 -.361E+00 0.519E+00
   -.891E+01 -.180E+01 -.283E+02   0.939E+01 0.181E+01 0.284E+02   -.350E+00 -.621E-02 -.741E-01
   -.515E-01 0.811E+01 -.271E+02   0.468E+00 -.780E+01 0.265E+02   -.308E+00 -.225E+00 0.428E+00
   -.623E+01 0.599E+01 -.250E+02   0.649E+01 -.568E+01 0.247E+02   -.190E+00 -.236E+00 0.274E+00
   -.129E+02 -.256E+01 -.682E+01   0.121E+02 0.233E+01 0.580E+01   0.859E+00 0.255E+00 0.106E+01
   -.111E+02 -.715E+01 -.699E+01   0.103E+02 0.654E+01 0.621E+01   0.852E+00 0.664E+00 0.810E+00
   -.119E+02 -.754E+01 -.592E+01   0.112E+02 0.682E+01 0.509E+01   0.783E+00 0.789E+00 0.853E+00
   -.105E+02 -.913E+01 -.486E+01   0.101E+02 0.838E+01 0.417E+01   0.431E+00 0.815E+00 0.711E+00
   -.128E+02 -.670E+01 -.677E+01   0.120E+02 0.612E+01 0.586E+01   0.822E+00 0.630E+00 0.950E+00
   -.117E+02 -.508E+01 -.475E+01   0.109E+02 0.447E+01 0.406E+01   0.826E+00 0.662E+00 0.720E+00
   -.124E+02 -.758E+01 -.486E+01   0.116E+02 0.697E+01 0.410E+01   0.828E+00 0.662E+00 0.781E+00
   0.120E+02 0.807E+01 0.627E+01   -.112E+02 -.737E+01 -.552E+01   -.784E+00 -.762E+00 -.779E+00
   0.132E+02 0.563E+01 0.559E+01   -.124E+02 -.500E+01 -.476E+01   -.789E+00 -.685E+00 -.869E+00
   0.122E+02 0.399E+01 0.924E+01   -.124E+02 -.445E+01 -.936E+01   0.218E+00 0.461E+00 0.137E+00
   0.132E+02 0.773E+01 0.479E+01   -.124E+02 -.715E+01 -.402E+01   -.790E+00 -.636E+00 -.802E+00
   0.119E+02 0.710E+01 0.455E+01   -.110E+02 -.636E+01 -.382E+01   -.903E+00 -.806E+00 -.755E+00
   0.941E+01 0.449E+01 0.499E+01   -.872E+01 -.380E+01 -.407E+01   -.720E+00 -.752E+00 -.958E+00
   0.133E+02 0.725E+01 0.594E+01   -.123E+02 -.658E+01 -.529E+01   -.987E+00 -.734E+00 -.674E+00
   0.116E+02 0.880E+01 0.401E+01   -.107E+02 -.832E+01 -.317E+01   -.944E+00 -.522E+00 -.881E+00
   -.187E+02 -.120E+02 -.175E+02   0.209E+02 0.128E+02 0.169E+02   -.216E+01 -.714E+00 0.590E+00
   -.185E+02 -.152E+02 -.192E+02   0.207E+02 0.158E+02 0.186E+02   -.216E+01 -.672E+00 0.622E+00
   -.216E+02 -.146E+02 -.149E+02   0.249E+02 0.136E+02 0.133E+02   -.318E+01 0.104E+01 0.156E+01
   -.185E+02 -.678E+01 -.222E+02   0.207E+02 0.682E+01 0.217E+02   -.215E+01 -.380E-01 0.488E+00
   -.182E+02 -.109E+02 -.186E+02   0.203E+02 0.112E+02 0.180E+02   -.207E+01 -.309E+00 0.601E+00
   -.175E+02 -.136E+02 -.159E+02   0.198E+02 0.139E+02 0.157E+02   -.224E+01 -.375E+00 0.260E+00
   -.191E+02 -.118E+02 -.166E+02   0.208E+02 0.119E+02 0.160E+02   -.175E+01 -.151E+00 0.608E+00
   -.186E+02 -.105E+02 -.183E+02   0.208E+02 0.107E+02 0.179E+02   -.217E+01 -.290E+00 0.442E+00
   0.262E+02 0.103E+02 0.196E+02   -.291E+02 -.104E+02 -.190E+02   0.293E+01 0.969E-01 -.574E+00
   0.196E+02 0.129E+02 0.159E+02   -.218E+02 -.131E+02 -.157E+02   0.222E+01 0.253E+00 -.232E+00
   0.200E+02 0.152E+02 0.186E+02   -.222E+02 -.154E+02 -.180E+02   0.211E+01 0.193E+00 -.605E+00
   0.196E+02 0.109E+02 0.184E+02   -.217E+02 -.114E+02 -.179E+02   0.212E+01 0.489E+00 -.501E+00
   0.471E+01 0.548E+01 0.191E+02   -.568E+01 -.602E+01 -.184E+02   0.962E+00 0.542E+00 -.744E+00
   0.188E+02 0.117E+02 0.176E+02   -.208E+02 -.121E+02 -.172E+02   0.203E+01 0.415E+00 -.433E+00
   0.163E+02 0.108E+02 0.178E+02   -.182E+02 -.109E+02 -.171E+02   0.192E+01 0.104E+00 -.697E+00
   0.183E+02 0.112E+02 0.175E+02   -.205E+02 -.115E+02 -.170E+02   0.212E+01 0.342E+00 -.535E+00
   -.713E+01 0.854E+01 -.273E+02   0.962E+01 -.745E+01 0.235E+02   -.246E+01 -.106E+01 0.373E+01
   0.313E+01 0.158E+01 -.367E+02   -.137E+01 -.185E+01 0.351E+02   -.174E+01 0.274E+00 0.160E+01
   -.875E+01 0.102E+02 -.230E+02   0.111E+02 -.104E+02 0.202E+02   -.232E+01 0.162E+00 0.278E+01
   -.860E+01 0.925E+01 -.279E+02   0.108E+02 -.933E+01 0.252E+02   -.216E+01 0.791E-01 0.266E+01
   -.743E+01 0.808E+01 -.259E+02   0.976E+01 -.782E+01 0.233E+02   -.229E+01 -.253E+00 0.251E+01
   -.116E+02 0.600E+01 -.271E+02   0.138E+02 -.587E+01 0.244E+02   -.214E+01 -.130E+00 0.266E+01
   -.708E+01 0.952E+01 -.245E+02   0.944E+01 -.942E+01 0.218E+02   -.233E+01 -.972E-01 0.269E+01
   -.811E+01 0.117E+02 -.248E+02   0.105E+02 -.114E+02 0.223E+02   -.238E+01 -.235E+00 0.250E+01
   0.109E+02 -.120E+02 0.278E+02   -.133E+02 0.120E+02 -.251E+02   0.238E+01 0.648E-03 -.268E+01
   0.830E+01 -.962E+01 0.240E+02   -.108E+02 0.953E+01 -.215E+02   0.243E+01 0.947E-01 -.251E+01
   0.853E+01 -.448E+01 0.246E+02   -.112E+02 0.389E+01 -.218E+02   0.259E+01 0.587E+00 -.281E+01
   0.877E+01 -.763E+01 0.267E+02   -.110E+02 0.743E+01 -.248E+02   0.224E+01 0.194E+00 -.190E+01
   0.535E+01 -.133E+02 0.253E+02   -.772E+01 0.133E+02 -.227E+02   0.234E+01 -.112E-01 -.254E+01
   0.835E+01 -.103E+02 0.218E+02   -.106E+02 0.103E+02 -.191E+02   0.224E+01 0.826E-01 -.262E+01
   0.557E+01 -.763E+01 0.256E+02   -.776E+01 0.743E+01 -.230E+02   0.215E+01 0.199E+00 -.258E+01
   0.754E+01 -.837E+01 0.261E+02   -.980E+01 0.816E+01 -.234E+02   0.223E+01 0.208E+00 -.262E+01
   -.677E+01 -.267E+02 0.624E-01   0.331E+01 0.252E+02 -.323E+01   0.342E+01 0.150E+01 0.310E+01
   0.101E+01 -.102E+02 -.148E+02   -.443E+01 0.813E+01 0.171E+02   0.337E+01 0.201E+01 -.233E+01
   0.856E+00 -.140E+02 -.934E+01   -.414E+01 0.122E+02 0.111E+02   0.323E+01 0.180E+01 -.176E+01
   0.238E+01 -.168E+02 -.133E+02   -.568E+01 0.147E+02 0.153E+02   0.324E+01 0.204E+01 -.197E+01
   0.657E+00 -.181E+02 -.141E+02   -.387E+01 0.161E+02 0.160E+02   0.316E+01 0.201E+01 -.190E+01
   0.666E+00 -.166E+02 -.129E+02   -.366E+01 0.147E+02 0.149E+02   0.294E+01 0.190E+01 -.202E+01
   0.153E+01 -.147E+02 -.115E+02   -.483E+01 0.128E+02 0.135E+02   0.326E+01 0.194E+01 -.198E+01
   0.325E+00 -.159E+02 -.125E+02   -.352E+01 0.140E+02 0.145E+02   0.314E+01 0.187E+01 -.194E+01
   -.601E+00 0.168E+02 0.134E+02   0.358E+01 -.148E+02 -.154E+02   -.293E+01 -.189E+01 0.190E+01
   0.568E-01 0.152E+02 0.115E+02   0.324E+01 -.132E+02 -.134E+02   -.324E+01 -.200E+01 0.194E+01
   0.141E+02 0.254E+02 0.219E+02   -.119E+02 -.243E+02 -.242E+02   -.217E+01 -.110E+01 0.223E+01
   -.901E+00 0.168E+02 0.105E+02   0.412E+01 -.151E+02 -.127E+02   -.317E+01 -.175E+01 0.214E+01
   -.161E+01 0.166E+02 0.120E+02   0.508E+01 -.146E+02 -.140E+02   -.342E+01 -.200E+01 0.198E+01
   -.190E+01 0.139E+02 0.104E+02   0.520E+01 -.120E+02 -.123E+02   -.324E+01 -.195E+01 0.185E+01
   -.299E+01 0.196E+02 0.154E+02   0.632E+01 -.176E+02 -.173E+02   -.328E+01 -.203E+01 0.178E+01
   -.117E+01 0.177E+02 0.121E+02   0.437E+01 -.158E+02 -.140E+02   -.314E+01 -.194E+01 0.189E+01
   0.667E+02 0.656E+02 -.154E+02   -.798E+02 -.793E+02 0.214E+02   0.106E+02 0.111E+02 -.489E+01
   0.606E+02 0.660E+02 -.235E+02   -.734E+02 -.787E+02 0.303E+02   0.104E+02 0.103E+02 -.554E+01
   0.662E+02 0.680E+02 -.179E+02   -.790E+02 -.808E+02 0.242E+02   0.104E+02 0.105E+02 -.511E+01
   0.638E+02 0.625E+02 -.187E+02   -.766E+02 -.753E+02 0.253E+02   0.104E+02 0.104E+02 -.536E+01
   -.286E+02 0.766E+02 -.302E+02   0.177E+02 -.896E+02 0.356E+02   0.896E+01 0.105E+02 -.442E+01
   0.664E+02 0.683E+02 -.206E+02   -.787E+02 -.814E+02 0.273E+02   0.995E+01 0.106E+02 -.546E+01
   0.628E+02 0.566E+02 -.254E+02   -.754E+02 -.684E+02 0.322E+02   0.102E+02 0.962E+01 -.549E+01
   0.647E+02 0.632E+02 -.212E+02   -.774E+02 -.759E+02 0.279E+02   0.103E+02 0.103E+02 -.541E+01
   -.645E+02 -.657E+02 0.184E+02   0.775E+02 0.786E+02 -.249E+02   -.105E+02 -.105E+02 0.530E+01
   -.670E+02 -.671E+02 0.186E+02   0.800E+02 0.794E+02 -.249E+02   -.105E+02 -.998E+01 0.519E+01
   -.629E+02 -.679E+02 0.191E+02   0.766E+02 0.814E+02 -.250E+02   -.111E+02 -.110E+02 0.478E+01
   -.664E+02 -.537E+02 0.129E+02   0.793E+02 0.658E+02 -.193E+02   -.104E+02 -.987E+01 0.521E+01
   -.643E+02 -.608E+02 0.215E+02   0.769E+02 0.734E+02 -.282E+02   -.102E+02 -.102E+02 0.540E+01
   -.621E+02 -.673E+02 0.251E+02   0.749E+02 0.803E+02 -.327E+02   -.103E+02 -.106E+02 0.610E+01
   -.662E+02 -.713E+02 0.260E+02   0.775E+02 0.853E+02 -.330E+02   -.917E+01 -.114E+02 0.572E+01
   -.635E+02 -.641E+02 0.191E+02   0.761E+02 0.770E+02 -.257E+02   -.102E+02 -.105E+02 0.535E+01
   -.350E+02 -.527E+02 -.925E+02   0.426E+02 0.652E+02 0.108E+03   -.621E+01 -.102E+02 -.128E+02
   -.157E+02 -.490E+02 -.104E+03   0.209E+02 0.566E+02 0.122E+03   -.426E+01 -.620E+01 -.148E+02
   -.346E+02 -.457E+02 -.796E+02   0.422E+02 0.536E+02 0.956E+02   -.618E+01 -.640E+01 -.130E+02
   -.287E+02 -.479E+02 -.896E+02   0.356E+02 0.560E+02 0.106E+03   -.563E+01 -.656E+01 -.133E+02
   -.281E+02 -.484E+02 -.914E+02   0.351E+02 0.565E+02 0.107E+03   -.563E+01 -.654E+01 -.130E+02
   -.327E+02 -.479E+02 -.887E+02   0.400E+02 0.554E+02 0.105E+03   -.592E+01 -.610E+01 -.131E+02
   -.273E+02 -.464E+02 -.854E+02   0.343E+02 0.545E+02 0.101E+03   -.566E+01 -.650E+01 -.130E+02
   -.323E+02 -.436E+02 -.863E+02   0.397E+02 0.514E+02 0.102E+03   -.596E+01 -.630E+01 -.128E+02
   0.293E+02 0.483E+02 0.900E+02   -.360E+02 -.564E+02 -.106E+03   0.547E+01 0.655E+01 0.132E+02
   0.314E+02 0.454E+02 0.840E+02   -.385E+02 -.532E+02 -.100E+03   0.581E+01 0.625E+01 0.130E+02
   0.466E+02 0.561E+02 0.908E+02   -.556E+02 -.659E+02 -.106E+03   0.726E+01 0.793E+01 0.122E+02
   0.352E+02 0.487E+02 0.865E+02   -.431E+02 -.563E+02 -.103E+03   0.642E+01 0.616E+01 0.132E+02
   0.299E+02 0.481E+02 0.893E+02   -.368E+02 -.559E+02 -.105E+03   0.566E+01 0.626E+01 0.131E+02
   0.327E+02 0.411E+02 0.790E+02   -.403E+02 -.487E+02 -.945E+02   0.618E+01 0.613E+01 0.126E+02
   0.281E+02 0.485E+02 0.904E+02   -.355E+02 -.566E+02 -.106E+03   0.602E+01 0.653E+01 0.128E+02
   0.304E+02 0.478E+02 0.868E+02   -.377E+02 -.557E+02 -.103E+03   0.591E+01 0.642E+01 0.130E+02
   -.103E+03 -.120E+01 0.477E+01   0.122E+03 0.310E+01 -.730E+01   -.152E+02 -.155E+01 0.202E+01
   -.659E+02 -.278E+02 -.738E+02   0.836E+02 0.304E+02 0.726E+02   -.144E+02 -.211E+01 0.106E+01
   -.102E+03 -.208E+01 0.107E+02   0.120E+03 0.407E+01 -.135E+02   -.142E+02 -.162E+01 0.225E+01
   -.102E+03 0.320E+00 0.680E+01   0.119E+03 0.154E+01 -.900E+01   -.139E+02 -.151E+01 0.176E+01
   -.100E+03 -.286E+01 0.109E+02   0.118E+03 0.434E+01 -.134E+02   -.141E+02 -.120E+01 0.202E+01
   -.102E+03 -.395E+01 0.105E+02   0.119E+03 0.527E+01 -.131E+02   -.144E+02 -.108E+01 0.211E+01
   -.101E+03 -.326E+01 0.124E+02   0.119E+03 0.507E+01 -.148E+02   -.142E+02 -.148E+01 0.188E+01
   -.101E+03 -.246E+00 0.106E+02   0.118E+03 0.242E+01 -.133E+02   -.141E+02 -.177E+01 0.210E+01
   0.105E+03 0.210E+00 -.767E+01   -.123E+03 -.210E+01 0.105E+02   0.142E+02 0.154E+01 -.228E+01
   0.101E+03 0.325E+01 -.104E+02   -.118E+03 -.516E+01 0.130E+02   0.140E+02 0.156E+01 -.207E+01
   0.104E+03 0.671E+01 -.132E+02   -.122E+03 -.890E+01 0.161E+02   0.141E+02 0.179E+01 -.232E+01
   0.102E+03 -.118E+01 -.568E+01   -.117E+03 0.552E+00 0.812E+01   0.125E+02 0.510E+00 -.195E+01
   0.999E+02 -.271E+01 -.568E+01   -.118E+03 0.375E+00 0.765E+01   0.148E+02 0.190E+01 -.156E+01
   0.101E+03 0.316E+01 -.131E+02   -.119E+03 -.545E+01 0.157E+02   0.140E+02 0.187E+01 -.211E+01
   0.954E+02 0.428E+01 -.117E+02   -.113E+03 -.562E+01 0.139E+02   0.142E+02 0.110E+01 -.176E+01
   0.102E+03 0.968E+00 -.885E+01   -.120E+03 -.235E+01 0.111E+02   0.142E+02 0.113E+01 -.176E+01
   -.728E+02 -.303E+02 -.435E+02   0.853E+02 0.307E+02 0.523E+02   -.102E+02 -.313E+00 -.710E+01
   -.609E+02 -.246E+02 -.490E+02   0.697E+02 0.312E+02 0.554E+02   -.712E+01 -.538E+01 -.516E+01
   -.617E+02 -.222E+02 -.455E+02   0.696E+02 0.266E+02 0.541E+02   -.637E+01 -.355E+01 -.700E+01
   -.607E+02 -.321E+02 -.438E+02   0.688E+02 0.382E+02 0.510E+02   -.661E+01 -.498E+01 -.586E+01
   -.622E+02 -.247E+02 -.462E+02   0.704E+02 0.295E+02 0.542E+02   -.668E+01 -.388E+01 -.648E+01
   -.609E+02 -.211E+02 -.484E+02   0.690E+02 0.253E+02 0.569E+02   -.653E+01 -.335E+01 -.684E+01
   -.582E+02 -.216E+02 -.466E+02   0.663E+02 0.264E+02 0.546E+02   -.654E+01 -.392E+01 -.649E+01
   -.614E+02 -.243E+02 -.483E+02   0.697E+02 0.290E+02 0.570E+02   -.670E+01 -.378E+01 -.705E+01
   0.622E+02 0.280E+02 0.464E+02   -.704E+02 -.329E+02 -.540E+02   0.669E+01 0.400E+01 0.619E+01
   0.605E+02 0.217E+02 0.468E+02   -.684E+02 -.263E+02 -.550E+02   0.634E+01 0.375E+01 0.670E+01
   0.727E+02 0.201E+02 0.457E+02   -.788E+02 -.220E+02 -.515E+02   0.493E+01 0.157E+01 0.465E+01
   0.612E+02 0.257E+02 0.437E+02   -.690E+02 -.303E+02 -.519E+02   0.634E+01 0.378E+01 0.669E+01
   0.565E+02 0.258E+02 0.479E+02   -.651E+02 -.310E+02 -.558E+02   0.697E+01 0.424E+01 0.640E+01
   0.596E+02 0.215E+02 0.454E+02   -.677E+02 -.258E+02 -.537E+02   0.663E+01 0.356E+01 0.675E+01
   0.502E+02 0.175E+02 0.532E+02   -.573E+02 -.212E+02 -.625E+02   0.569E+01 0.302E+01 0.750E+01
   0.602E+02 0.246E+02 0.458E+02   -.680E+02 -.292E+02 -.540E+02   0.634E+01 0.367E+01 0.667E+01
   0.844E+01 -.131E+03 -.482E+02   -.128E+02 0.140E+03 0.680E+02   0.343E+01 -.705E+01 -.160E+02
   -.782E+00 -.660E+02 -.928E+02   0.153E+01 0.800E+02 0.112E+03   -.599E+00 -.113E+02 -.156E+02
   0.201E+01 -.649E+02 -.846E+02   -.171E+01 0.787E+02 0.103E+03   -.232E+00 -.112E+02 -.151E+02
   0.327E+01 -.702E+02 -.902E+02   -.294E+01 0.838E+02 0.109E+03   -.257E+00 -.110E+02 -.155E+02
   0.173E+01 -.764E+02 -.900E+02   -.169E+01 0.902E+02 0.109E+03   -.240E-01 -.112E+02 -.156E+02
   0.284E+01 -.737E+02 -.923E+02   -.319E+01 0.879E+02 0.111E+03   0.291E+00 -.115E+02 -.155E+02
   0.313E+01 -.669E+02 -.872E+02   -.272E+01 0.806E+02 0.106E+03   -.326E+00 -.112E+02 -.154E+02
   0.163E+01 -.743E+02 -.900E+02   -.161E+01 0.884E+02 0.109E+03   -.475E-02 -.114E+02 -.155E+02
   -.327E+01 0.721E+02 0.892E+02   0.311E+01 -.858E+02 -.108E+03   0.123E+00 0.111E+02 0.154E+02
   0.397E+00 0.689E+02 0.874E+02   -.828E+00 -.828E+02 -.106E+03   0.343E+00 0.113E+02 0.155E+02
   0.746E+01 0.742E+02 0.101E+03   -.853E+01 -.883E+02 -.120E+03   0.861E+00 0.114E+02 0.156E+02
   -.237E+01 0.752E+02 0.864E+02   0.243E+01 -.895E+02 -.106E+03   -.541E-01 0.115E+02 0.156E+02
   -.117E+01 0.713E+02 0.869E+02   0.591E+00 -.850E+02 -.106E+03   0.465E+00 0.112E+02 0.154E+02
   -.719E+01 0.677E+02 0.861E+02   0.708E+01 -.820E+02 -.105E+03   0.796E-01 0.116E+02 0.154E+02
   -.232E+00 0.735E+02 0.920E+02   0.495E-01 -.875E+02 -.111E+03   0.141E+00 0.114E+02 0.156E+02
   -.109E+01 0.746E+02 0.883E+02   0.906E+00 -.885E+02 -.107E+03   0.141E+00 0.113E+02 0.155E+02
   0.130E+02 0.139E+02 -.149E+03   -.183E+02 -.137E+02 0.175E+03   0.423E+01 -.116E+00 -.209E+02
   0.164E+02 -.159E+01 -.152E+03   -.220E+02 0.269E+01 0.176E+03   0.448E+01 -.900E+00 -.199E+02
   0.977E+01 0.104E+02 -.142E+03   -.157E+02 -.122E+02 0.167E+03   0.481E+01 0.142E+01 -.205E+02
   0.139E+02 0.113E+02 -.150E+03   -.199E+02 -.119E+02 0.175E+03   0.482E+01 0.532E+00 -.198E+02
   0.133E+02 0.779E+01 -.150E+03   -.185E+02 -.836E+01 0.174E+03   0.425E+01 0.457E+00 -.201E+02
   0.107E+02 0.493E+01 -.147E+03   -.152E+02 -.543E+01 0.172E+03   0.363E+01 0.405E+00 -.203E+02
   0.120E+02 0.888E+01 -.145E+03   -.171E+02 -.988E+01 0.169E+03   0.410E+01 0.806E+00 -.201E+02
   0.125E+02 0.116E+02 -.147E+03   -.179E+02 -.125E+02 0.172E+03   0.439E+01 0.725E+00 -.202E+02
   -.577E+01 -.158E+02 0.153E+03   0.116E+02 0.167E+02 -.178E+03   -.471E+01 -.784E+00 0.201E+02
   -.118E+02 -.830E+01 0.144E+03   0.172E+02 0.944E+01 -.169E+03   -.439E+01 -.919E+00 0.200E+02
   -.143E+02 -.402E+01 0.149E+03   0.203E+02 0.445E+01 -.174E+03   -.485E+01 -.342E+00 0.203E+02
   -.941E+01 -.943E+01 0.147E+03   0.143E+02 0.953E+01 -.172E+03   -.400E+01 -.726E-01 0.200E+02
   -.119E+02 -.207E+02 0.153E+03   0.152E+02 0.222E+02 -.178E+03   -.260E+01 -.126E+01 0.203E+02
   -.110E+02 -.805E+01 0.141E+03   0.160E+02 0.913E+01 -.166E+03   -.401E+01 -.872E+00 0.200E+02
   -.156E+02 -.619E+01 0.149E+03   0.211E+02 0.692E+01 -.174E+03   -.439E+01 -.582E+00 0.202E+02
   -.138E+02 -.812E+01 0.146E+03   0.191E+02 0.857E+01 -.171E+03   -.429E+01 -.359E+00 0.201E+02
   -.101E+03 0.414E+02 -.441E+01   0.121E+03 -.475E+02 0.781E+01   -.159E+02 0.495E+01 -.274E+01
   -.106E+03 0.399E+02 -.832E+01   0.126E+03 -.465E+02 0.117E+02   -.162E+02 0.540E+01 -.276E+01
   -.761E+02 0.114E+03 0.608E+02   0.970E+02 -.121E+03 -.620E+02   -.169E+02 0.531E+01 0.870E+00
   -.107E+03 0.443E+02 -.924E+01   0.127E+03 -.513E+02 0.132E+02   -.159E+02 0.570E+01 -.318E+01
   -.107E+03 0.437E+02 -.622E+01   0.127E+03 -.500E+02 0.991E+01   -.162E+02 0.518E+01 -.298E+01
   -.109E+03 0.405E+02 -.667E+01   0.129E+03 -.472E+02 0.102E+02   -.163E+02 0.543E+01 -.281E+01
   -.110E+03 0.427E+02 -.541E+01   0.130E+03 -.495E+02 0.894E+01   -.168E+02 0.554E+01 -.285E+01
   -.107E+03 0.433E+02 -.855E+01   0.127E+03 -.500E+02 0.121E+02   -.162E+02 0.544E+01 -.285E+01
   0.119E+03 -.491E+02 0.127E+02   -.144E+03 0.524E+02 -.133E+02   0.199E+02 -.271E+01 0.400E+00
   0.109E+03 -.358E+02 0.488E+01   -.129E+03 0.419E+02 -.860E+01   0.162E+02 -.497E+01 0.300E+01
   0.107E+03 -.405E+02 0.847E+01   -.127E+03 0.470E+02 -.120E+02   0.164E+02 -.533E+01 0.282E+01
   0.109E+03 -.410E+02 0.506E+01   -.129E+03 0.472E+02 -.866E+01   0.163E+02 -.508E+01 0.290E+01
   0.109E+03 -.425E+02 0.600E+01   -.129E+03 0.491E+02 -.936E+01   0.164E+02 -.537E+01 0.270E+01
   0.101E+03 -.398E+02 0.585E+01   -.121E+03 0.464E+02 -.966E+01   0.159E+02 -.538E+01 0.308E+01
   0.107E+03 -.399E+02 0.585E+01   -.127E+03 0.464E+02 -.924E+01   0.161E+02 -.534E+01 0.273E+01
   0.104E+03 -.421E+02 0.799E+01   -.123E+03 0.487E+02 -.119E+02   0.158E+02 -.535E+01 0.316E+01
   -.754E+02 -.519E+02 0.784E+02   0.898E+02 0.581E+02 -.921E+02   -.116E+02 -.505E+01 0.111E+02
   -.721E+02 -.476E+02 0.729E+02   0.857E+02 0.540E+02 -.865E+02   -.110E+02 -.514E+01 0.110E+02
   -.714E+02 -.388E+02 0.732E+02   0.852E+02 0.464E+02 -.869E+02   -.112E+02 -.619E+01 0.111E+02
   -.750E+02 -.498E+02 0.790E+02   0.879E+02 0.573E+02 -.934E+02   -.105E+02 -.611E+01 0.117E+02
   -.710E+02 -.497E+02 0.731E+02   0.844E+02 0.561E+02 -.856E+02   -.109E+02 -.514E+01 0.101E+02
   -.745E+02 -.485E+02 0.733E+02   0.884E+02 0.552E+02 -.870E+02   -.113E+02 -.540E+01 0.110E+02
   -.727E+02 -.463E+02 0.719E+02   0.866E+02 0.531E+02 -.848E+02   -.113E+02 -.551E+01 0.105E+02
   -.760E+02 -.474E+02 0.754E+02   0.899E+02 0.543E+02 -.892E+02   -.113E+02 -.563E+01 0.111E+02
   0.770E+02 0.519E+02 -.782E+02   -.915E+02 -.594E+02 0.912E+02   0.118E+02 0.601E+01 -.106E+02
   0.885E+02 0.457E+02 -.748E+02   -.103E+03 -.525E+02 0.870E+02   0.116E+02 0.551E+01 -.985E+01
   0.755E+02 0.482E+02 -.732E+02   -.897E+02 -.550E+02 0.867E+02   0.115E+02 0.553E+01 -.110E+02
   0.744E+02 0.516E+02 -.755E+02   -.882E+02 -.586E+02 0.892E+02   0.112E+02 0.571E+01 -.110E+02
   0.703E+02 0.469E+02 -.729E+02   -.839E+02 -.535E+02 0.860E+02   0.110E+02 0.538E+01 -.106E+02
   0.671E+02 0.406E+02 -.774E+02   -.810E+02 -.467E+02 0.919E+02   0.113E+02 0.496E+01 -.117E+02
   0.723E+02 0.485E+02 -.726E+02   -.861E+02 -.553E+02 0.859E+02   0.111E+02 0.546E+01 -.108E+02
   0.722E+02 0.500E+02 -.760E+02   -.858E+02 -.569E+02 0.898E+02   0.110E+02 0.558E+01 -.112E+02
   -.379E+02 -.365E+02 -.170E+01   0.378E+02 0.325E+02 0.390E+01   0.101E+00 0.406E+01 -.222E+01
 -----------------------------------------------------------------------------------------------
   -.400E+01 -.567E+01 -.357E+01   0.163E-12 -.803E-12 0.488E-13   0.315E+01 0.553E+01 0.366E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58992      2.86699      5.00347        -0.000654      0.002196      0.001033
      1.61032     -0.99470     11.89026        -0.001085     -0.000060      0.000522
      1.89099     10.04540      4.97155        -0.001468      0.004890      0.000886
     -0.14817      6.51989     11.83582        -0.000074     -0.000025      0.000722
     10.93101      2.65981      4.98280         0.000144      0.000744      0.000206
      8.94865     -0.99992     11.85502         0.000698      0.000333     -0.000083
      9.09709     10.11443      5.00233         0.001187      0.000453      0.000359
      7.11776      6.53124     11.80262        -0.000079      0.000151     -0.001228
     -0.17620      1.28031      1.87923        -0.000151     -0.000505     -0.000342
     -2.05534     -2.44940      8.80555         0.000507     -0.000376     -0.000531
     -1.89640      8.67467      1.88757        -0.000394      0.001002      0.000772
     -3.85376      5.09119      8.77655         0.000438     -0.000277     -0.000012
      7.38818      1.28303      1.87583         0.001360     -0.000117      0.000805
      5.34963     -2.47601      8.92567        -0.001251     -0.000790     -0.003769
      5.48915      8.74505      1.88287         0.000476      0.000885     -0.000068
      3.47426      5.08787      8.80590         0.000295     -0.000620     -0.000150
      1.87460     -5.25450     12.33767         0.003077     -0.003608     -0.004089
      2.02075      5.96753      5.47900        -0.001497      0.002731     -0.002083
      0.05349      2.29633     12.33041         0.000802      0.000526     -0.001116
     11.19545     -1.59105      5.45427         0.000800      0.001049     -0.000622
      9.17873     -5.22927     12.33800         0.000578     -0.000278     -0.000297
      9.35660      5.93976      5.46133        -0.000380      0.000536     -0.000833
      7.37640      2.28065     12.33949         0.000148      0.000353     -0.000519
     -0.30131      5.44864      1.41688         0.001068      0.001865      0.000340
     -2.27881      1.80841      8.29083         0.001144     -0.000519     -0.000641
     -2.15494     12.92053      1.39903         0.000327     -0.000799     -0.001059
     -4.09433      9.29448      8.30893         0.000223     -0.001090      0.000606
      7.02052      5.44728      1.42697        -0.001246      0.000000      0.001372
      5.04017      1.78145      8.30085         0.000161     -0.000548     -0.000991
      5.25153     12.96114      1.41193         0.002805     -0.000484     -0.000549
      3.23704      9.33037      8.28460        -0.001134      0.002430     -0.000203
      3.82911      5.41028      1.17532        -0.000290      0.002418      0.000206
      1.83929      1.77525      8.06583         0.001924      0.004299     -0.003501
      2.06402     12.88174      1.14745        -0.000477     -0.001135     -0.000560
      0.02856      9.30084      8.03270         0.000366     -0.000467     -0.001015
     11.15388      5.39662      1.17226        -0.000199      0.000770      0.000319
      9.18882      1.74368      8.05756         0.000380      0.000705      0.000908
      9.33733     12.91968      1.15685         0.003268      0.000902     -0.000950
      7.36653      9.24899      8.07071        -0.000629     -0.000174      0.000342
     -0.27743     -1.51341      5.72201        -0.003007      0.000655     -0.001882
     -2.27671     -5.16972     12.56865        -0.002418     -0.000145     -0.003238
     -2.10069      5.97976      5.71169         0.000115      0.000477      0.000076
     -4.08176      2.33093     12.59037         0.000271     -0.001568     -0.000052
      7.13857     -1.53497      5.70917         0.001529      0.000375     -0.000465
      5.06042     -5.17802     12.57517        -0.001019     -0.000664      0.000415
      5.22404      5.99693      5.72081        -0.000509     -0.000142      0.000308
      3.24771      2.34755     12.57463         0.000893      0.000727     -0.001902
      3.78791      2.45407      1.03115         0.001103      0.000788     -0.000612
      1.71863     -1.21304      8.05540        -0.000944      0.002474      0.002014
      1.97449      9.91626      1.06859        -0.000062     -0.003403      0.000539
     -0.03491      6.31155      7.96239         0.000335      0.000445      0.000275
     11.10477      2.41496      1.07504         0.000981      0.001024     -0.000388
      9.18460     -1.23757      7.97032         0.000503      0.000802      0.000780
      9.29857      9.93321      1.06892         0.000116      0.000466     -0.000463
      7.31571      6.27215      7.95820         0.000138     -0.000182      0.000247
     -0.21744      1.46526      5.80695        -0.001313     -0.000234      0.000777
     -2.22268     -2.18669     12.68049         0.000994     -0.000369      0.000185
     -2.06150      8.95296      5.80899         0.000694     -0.000400      0.001096
     -4.01752      5.32049     12.68606        -0.005630     -0.003057     -0.001103
      7.07441      1.45000      5.81352        -0.000235      0.002324      0.001322
      5.09667     -2.19675     12.69229        -0.000459     -0.000347     -0.000085
      5.29572      8.97757      5.80596        -0.000854     -0.000321      0.000495
      3.30163      5.33061     12.66223        -0.000856      0.001065      0.000397
      3.64432     -0.19131      2.54715        -0.004849     -0.001458      0.008065
      1.62546     -3.84854      9.63731         0.000494     -0.002870      0.001600
      1.82527      7.31848      2.74336         0.001539     -0.000259     -0.000898
     -0.16281      3.70067      9.61911         0.000930     -0.000417     -0.001300
     10.95906     -0.19644      2.74356        -0.001022     -0.000443     -0.000517
      8.97897     -3.85166      9.62606        -0.000173     -0.000350      0.001431
      9.15741      7.32183      2.73933        -0.000578     -0.000028      0.000292
      7.18597      3.65540      9.62076        -0.000951     -0.000534     -0.000388
     -0.08938      4.07461      4.14310        -0.000666     -0.001612      0.000563
     -2.07806      0.42501     11.01133         0.000141     -0.000366      0.000221
     -1.96100     11.52401      4.11025        -0.003321     -0.001097     -0.004107
     -3.87919      7.92645     11.02338         0.000607     -0.000277      0.001241
      7.21024      4.06722      4.15063        -0.000469     -0.000170     -0.000096
      5.24143      0.41478     11.01931         0.000715      0.000509     -0.002430
      5.49825     11.57270      4.11787         0.002575     -0.001423     -0.001639
      3.45475      7.94172     11.00045        -0.000026      0.000514     -0.000750
     -1.79118     -1.97519      5.82549        -0.002770      0.000244      0.000701
     -3.80055     -5.61037     12.71944        -0.001476     -0.001245      0.000256
     -3.62751      5.53902      5.83576        -0.000407      0.001424     -0.000587
     -5.60727      1.88970     12.72534         0.000387     -0.000145     -0.000403
      5.62578     -2.05100      5.85655         0.000201     -0.001752     -0.000577
      3.53977     -5.63939     12.72078        -0.000470     -0.001144      0.000617
      3.69021      5.57146      5.85947        -0.000844     -0.000071      0.001510
      1.72065      1.90933     12.71430         0.000696     -0.000315     -0.000122
      5.35469      5.84819      1.04182         0.000224     -0.001605      0.002104
      3.37340      2.18419      7.93249         0.002257      0.000353      0.000104
      3.57660     13.34263      1.04431         0.001495      0.002770     -0.001192
      1.56420      9.71998      7.90078        -0.000920      0.001248     -0.000186
     12.68161      5.83483      1.03590        -0.000254      0.000226     -0.000650
     10.70761      2.19871      7.88533         0.001164     -0.002010     -0.000055
     10.86433     13.37279      1.01776         0.002774     -0.003735      0.001713
      8.89183      9.69017      7.93238        -0.000136     -0.001338      0.000580
      3.91125      1.36186      2.25429         0.002010      0.001821      0.007211
      1.80924     -2.25012      9.28810         0.001407     -0.001057      0.002313
      2.10378      8.88018      2.31066         0.000120     -0.001304      0.001262
      0.08793      5.27570      9.20891         0.002058     -0.000642     -0.001103
     11.22144      1.37123      2.31691         0.000874      0.000091      0.000603
      9.27861     -2.29032      9.20161        -0.002328     -0.000065      0.000083
      9.41547      8.88900      2.30911        -0.000541     -0.000213     -0.000443
      7.44658      5.22047      9.18874         0.001056     -0.000329      0.000095
     -0.33396      2.50261      4.56293        -0.000193     -0.001699      0.001088
     -2.34231     -1.14082     11.44496         0.002602     -0.000405      0.000305
     -2.24437      9.98442      4.55999        -0.000691     -0.000079      0.001826
     -4.15875      6.36507     11.45696         0.000009      0.000111      0.000797
      6.95168      2.49634      4.57652        -0.000952      0.000471     -0.000731
      4.96639     -1.14746     11.45856        -0.000348      0.000993      0.000483
      5.19551     10.01877      4.56028        -0.001462     -0.000907     -0.001068
      3.18204      6.37502     11.42280        -0.000746      0.000249     -0.000521
      5.05991      2.35582      0.10390         0.002278     -0.002308     -0.002881
      3.02205     -1.34454      7.13692         0.000859      0.000296      0.002596
      3.22979      9.85855      0.10374         0.000216      0.001339     -0.000629
      1.22596      6.23681      7.00078         0.000523      0.001543      0.000577
     12.36882      2.32711      0.11960         0.000493     -0.000011     -0.000183
     10.43345     -1.33234      6.99889        -0.001419     -0.000136     -0.002529
     10.56253      9.85580      0.11316         0.000816     -0.000542      0.000629
      8.56988      6.21122      6.99008        -0.000054      0.001004     -0.000840
     -1.47442      1.53698      6.76791         0.000497      0.000840      0.001180
     -3.47822     -2.11826     13.64703         0.000269     -0.001189     -0.001245
     -3.30842      9.01817      6.78205         0.001292      0.000188      0.001497
     -5.25389      5.42107     13.67832        -0.000281     -0.002518      0.002138
      5.78934      1.49997      6.74652        -0.000405     -0.002242      0.000269
      3.84193     -2.13580     13.65970        -0.000957     -0.000397      0.001052
      4.02016      9.07195      6.74763        -0.000983      0.001276     -0.000323
      2.04545      5.41523     13.62712        -0.001236      0.000929     -0.000057
      4.88158     -1.08970      2.10979         0.000081      0.000416      0.005165
      2.87681     -4.65042      8.95964         0.000552     -0.001603      0.000740
      3.05272      6.43956      2.13239        -0.001397     -0.003467      0.002369
      1.07770      2.85475      8.97999         0.001255     -0.000626      0.000910
     12.18340     -1.06532      2.11059        -0.000313      0.001230     -0.002117
     10.19921     -4.74324      9.02186         0.000141      0.000918     -0.000732
     10.38817      6.45116      2.11682        -0.001015      0.000810      0.000057
      8.42416      2.78479      9.01505         0.000690      0.000162      0.001114
     -1.32419      4.92879      4.77166         0.000017      0.000835      0.000088
     -3.30660      1.29496     11.63713        -0.000146     -0.002192      0.000258
     -3.06853     12.48461      4.79358         0.001021      0.001456      0.002130
     -5.10524      8.81299     11.63226        -0.000277     -0.002555      0.000719
      5.96780      4.92430      4.77381         0.000367      0.001035     -0.000712
      4.01514      1.29846     11.62579         0.001018     -0.000026     -0.000187
      4.30289     12.48967      4.73703        -0.000358     -0.001775     -0.003127
      2.23134      8.81938     11.62357         0.000235      0.001133      0.000351
      3.58855     -0.23427      4.24861        -0.000073     -0.003061     -0.003177
      1.74074     -3.92894     11.22665        -0.000862     -0.001490      0.002192
      1.90714      7.28679      4.34314        -0.001860      0.000341     -0.002267
     -0.07360      3.63506     11.21605         0.003288     -0.000198     -0.001696
     11.04575     -0.25346      4.34074         0.000883     -0.000384     -0.000511
      9.04075     -3.89377     11.22498         0.001414     -0.000120      0.001068
      9.24202      7.27154      4.33753         0.000242      0.001587      0.000276
      7.25619      3.61485     11.21967        -0.000879      0.001470     -0.000213
     -0.17203      4.12011      2.54445         0.000068      0.000650      0.000988
     -2.16441      0.47599      9.41373         0.000122      0.000433      0.000284
     -2.06167     11.59937      2.52059         0.004373      0.002323     -0.003576
     -3.95657      7.96374      9.42725         0.000275     -0.001254      0.001229
      7.12469      4.11388      2.55218         0.000943      0.001111      0.000609
      5.16565      0.44621      9.41874        -0.000914      0.002831     -0.001744
      5.40091     11.62038      2.52101        -0.001565      0.000716     -0.001534
      3.36918      7.99748      9.40279        -0.001231      0.000289     -0.001152
      3.67519      3.89392      1.76081         0.001571      0.002233      0.001122
      1.63860      0.27876      8.67882         0.003031      0.005140      0.000555
      1.86799     11.39552      1.75289        -0.002791     -0.003222      0.002610
     -0.15547      7.79678      8.62318         0.000209      0.000639      0.000586
     10.99462      3.88706      1.75713        -0.000586      0.000673      0.001487
      9.07115      0.23383      8.64961        -0.002054      0.001039      0.001114
      9.19076     11.41260      1.74233        -0.002157      0.000900     -0.000861
      7.20268      7.74016      8.65229        -0.000278     -0.000243      0.000352
     -0.09340     -0.01244      5.12834         0.002638      0.000970      0.002540
     -2.11102     -3.65996     11.99404        -0.000497      0.000279     -0.002131
     -1.92739      7.48654      5.12439        -0.000765      0.000432     -0.000471
     -3.92370      3.84627     12.01914         0.003188     -0.002759     -0.002947
      7.18073     -0.02357      5.11785         0.002338      0.002639     -0.002137
      5.20629     -3.66609     11.99465         0.000184     -0.000989     -0.000079
      5.39726      7.50024      5.13103        -0.000479     -0.000069     -0.000347
      3.40974      3.85552     11.98652        -0.000868      0.001680     -0.001640
      1.31491      4.55178      4.73713        -0.001322      0.000311      0.000554
     -0.66973      0.88789     11.60050         0.000594     -0.000494      0.000545
     -0.49000     11.93426      4.62692        -0.001787     -0.001518     -0.003171
     -2.47238      8.37542     11.62874         0.000288     -0.001539      0.001401
      8.61536      4.53426      4.73898        -0.000851      0.001117     -0.000655
      6.65068      0.87368     11.60837        -0.000343     -0.001324      0.001642
      6.90679     12.02266      4.71235         0.000809      0.000884      0.000964
      4.86203      8.39850     11.59816        -0.000418      0.000640     -0.000339
      2.20349     -0.70630      2.18905        -0.001611     -0.003586      0.002605
      0.23115     -4.33389      9.03926        -0.000715      0.000515      0.000343
      0.41806      6.85721      2.15384         0.001853     -0.000863      0.002503
     -1.56261      3.22075      9.02441         0.001490     -0.000444     -0.001805
      9.55090     -0.65901      2.15255        -0.000005     -0.001266     -0.001609
      7.56912     -4.29786      9.02001         0.000439      0.000204      0.000630
      7.74951      6.85314      2.15346        -0.000292     -0.000120     -0.000310
      5.78747      3.18306      9.01489        -0.000110     -0.002176     -0.000058
      1.18492      1.77453      6.57284        -0.000839     -0.001311     -0.001450
     -0.82376     -1.88260     13.45626         0.000856      0.000541      0.000538
     -0.65939      9.32225      6.55084        -0.000655      0.001943      0.000484
     -2.61207      5.64120     13.44768        -0.001915     -0.000839     -0.002950
      8.46244      1.75041      6.59652         0.001231      0.001303      0.000241
      6.49882     -1.88657     13.45316        -0.000279     -0.001046      0.000183
      6.68380      9.28139      6.59123        -0.000611     -0.000364      0.000131
      4.69643      5.64674     13.43477        -0.000379      0.000683     -0.000110
      2.39061      2.10629      0.28972        -0.001558     -0.002041     -0.000806
      0.37056     -1.52796      7.21627         0.000599     -0.001527     -0.002565
      0.57121      9.60768      0.31201         0.000443      0.000329     -0.000628
     -1.42651      5.97130      7.19384        -0.001380      0.001078      0.001435
      9.71075      2.10284      0.29842         0.000002      0.000304      0.000050
      7.79234     -1.53574      7.18688        -0.003462     -0.000026      0.003910
      7.90267      9.62363      0.29463         0.000063      0.001493     -0.001460
      5.91273      5.96215      7.19429        -0.000723      0.000161      0.000845
      3.85431     -1.76652      5.59238        -0.001373      0.002753     -0.000115
 -----------------------------------------------------------------------------------
    total drift:                               -0.001013      0.012468     -0.000505


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.57601218 eV

  energy  without entropy=    -2095.57601218  energy(sigma->0) =    -2095.57601218



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


    POTLOK:  cpu time      0.3089: real time      0.3102


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


 writing wavefunctions
     LOOP+:  cpu time    667.6124: real time    681.5694
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.034   6.036   0.033   6.104
    2        0.034   6.036   0.032   6.102
    3        0.036   6.042   0.035   6.113
    4        0.034   6.035   0.032   6.101
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.034   6.037   0.033   6.104
    8        0.032   6.032   0.030   6.094
    9        0.033   6.034   0.032   6.100
   10        0.033   6.033   0.031   6.096
   11        0.033   6.035   0.032   6.100
   12        0.033   6.034   0.031   6.099
   13        0.035   6.037   0.033   6.105
   14        0.033   6.034   0.032   6.099
   15        0.034   6.035   0.032   6.100
   16        0.033   6.032   0.031   6.095
   17        0.426   0.473   0.000   0.898
   18        0.423   0.468   0.000   0.891
   19        0.423   0.467   0.000   0.890
   20        0.424   0.469   0.000   0.893
   21        0.423   0.467   0.000   0.890
   22        0.423   0.467   0.000   0.890
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.422   0.466   0.000   0.888
   26        0.423   0.468   0.000   0.891
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.423   0.467   0.000   0.890
   30        0.423   0.468   0.000   0.891
   31        0.422   0.464   0.000   0.886
   32        0.664   1.026   0.000   1.690
   33        0.663   1.025   0.000   1.688
   34        0.665   1.026   0.000   1.692
   35        0.662   1.019   0.000   1.681
   36        0.663   1.025   0.000   1.688
   37        0.663   1.024   0.000   1.687
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.028   0.000   1.693
   41        0.663   1.024   0.000   1.688
   42        0.664   1.026   0.000   1.690
   43        0.664   1.026   0.000   1.689
   44        0.666   1.033   0.000   1.699
   45        0.664   1.025   0.000   1.689
   46        0.664   1.024   0.000   1.688
   47        0.663   1.024   0.000   1.688
   48        0.668   1.032   0.000   1.700
   49        0.669   1.033   0.000   1.702
   50        0.666   1.028   0.000   1.693
   51        0.665   1.024   0.000   1.689
   52        0.666   1.027   0.000   1.692
   53        0.667   1.031   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.665   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.666   1.027   0.000   1.692
   59        0.665   1.028   0.000   1.693
   60        0.665   1.025   0.000   1.690
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.675   1.045   0.000   1.720
   65        0.668   1.028   0.000   1.695
   66        0.667   1.027   0.000   1.694
   67        0.666   1.024   0.000   1.690
   68        0.667   1.026   0.000   1.693
   69        0.666   1.025   0.000   1.691
   70        0.666   1.024   0.000   1.690
   71        0.666   1.025   0.000   1.692
   72        0.666   1.025   0.000   1.691
   73        0.666   1.024   0.000   1.691
   74        0.669   1.034   0.000   1.702
   75        0.667   1.026   0.000   1.693
   76        0.666   1.024   0.000   1.690
   77        0.667   1.025   0.000   1.692
   78        0.668   1.028   0.000   1.696
   79        0.667   1.025   0.000   1.692
   80        1.558   3.703   0.000   5.261
   81        1.557   3.697   0.000   5.253
   82        1.557   3.698   0.000   5.254
   83        1.557   3.697   0.000   5.254
   84        1.561   3.651   0.000   5.211
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.558   3.699   0.000   5.257
   91        1.556   3.694   0.000   5.250
   92        1.556   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.701   0.000   5.258
   95        1.557   3.699   0.000   5.255
   96        1.560   3.733   0.000   5.293
   97        1.559   3.733   0.000   5.292
   98        1.557   3.731   0.000   5.289
   99        1.557   3.728   0.000   5.285
  100        1.557   3.728   0.000   5.285
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.729   0.000   5.286
  105        1.557   3.729   0.000   5.286
  106        1.558   3.733   0.000   5.291
  107        1.558   3.732   0.000   5.289
  108        1.557   3.727   0.000   5.284
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.559   3.705   0.000   5.264
  113        1.562   3.650   0.000   5.212
  114        1.558   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.260
  117        1.558   3.703   0.000   5.260
  118        1.557   3.702   0.000   5.259
  119        1.557   3.703   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.262
  123        1.557   3.707   0.000   5.264
  124        1.558   3.696   0.000   5.254
  125        1.557   3.702   0.000   5.260
  126        1.557   3.701   0.000   5.258
  127        1.558   3.704   0.000   5.261
  128        1.558   3.747   0.000   5.304
  129        1.555   3.741   0.000   5.296
  130        1.556   3.749   0.000   5.305
  131        1.556   3.747   0.000   5.303
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.747   0.000   5.302
  136        1.556   3.747   0.000   5.303
  137        1.556   3.747   0.000   5.303
  138        1.555   3.754   0.000   5.309
  139        1.556   3.747   0.000   5.302
  140        1.555   3.743   0.000   5.299
  141        1.556   3.747   0.000   5.303
  142        1.557   3.752   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.595   3.357   0.000   4.953
  145        1.560   3.693   0.000   5.253
  146        1.559   3.690   0.000   5.249
  147        1.559   3.686   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.687   0.000   5.246
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.687   0.000   5.246
  153        1.559   3.686   0.000   5.245
  154        1.560   3.692   0.000   5.252
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.246
  160        1.562   3.723   0.000   5.285
  161        1.561   3.725   0.000   5.286
  162        1.562   3.724   0.000   5.286
  163        1.561   3.722   0.000   5.282
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.285
  168        1.561   3.723   0.000   5.284
  169        1.561   3.724   0.000   5.285
  170        1.562   3.725   0.000   5.286
  171        1.561   3.727   0.000   5.288
  172        1.561   3.722   0.000   5.283
  173        1.561   3.723   0.000   5.284
  174        1.561   3.724   0.000   5.285
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.566   3.632   0.000   5.198
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.694   0.000   5.253
  182        1.560   3.694   0.000   5.254
  183        1.559   3.694   0.000   5.253
  184        1.566   3.663   0.000   5.229
  185        1.560   3.695   0.000   5.255
  186        1.560   3.694   0.000   5.254
  187        1.559   3.693   0.000   5.253
  188        1.560   3.694   0.000   5.254
  189        1.559   3.692   0.000   5.251
  190        1.559   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.253
  192        1.560   3.731   0.000   5.291
  193        1.559   3.733   0.000   5.292
  194        1.559   3.728   0.000   5.287
  195        1.560   3.734   0.000   5.293
  196        1.559   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.293
  198        1.559   3.734   0.000   5.294
  199        1.560   3.735   0.000   5.294
  200        1.560   3.732   0.000   5.292
  201        1.560   3.737   0.000   5.297
  202        1.560   3.733   0.000   5.292
  203        1.560   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.739   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.441   0.674   5.790   6.904
--------------------------------------------------
tot        238.804 628.467   6.301 873.572



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.001  -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  -0.001
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   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   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.008
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   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       -0.004  -0.010   0.000  -0.014
   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   0.000   0.000   0.000
   84        0.010   0.138   0.000   0.148
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.008   0.000   0.009
   97        0.000   0.003   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000   0.000   0.000
  106        0.000   0.004   0.000   0.004
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.009   0.139   0.000   0.149
  114       -0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.004   0.000   0.004
  124        0.000   0.002   0.000   0.002
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.007   0.000   0.007
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.003
  143        0.000  -0.000   0.000  -0.000
  144        0.019   0.740   0.000   0.760
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.006   0.000   0.006
  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   0.004   0.000   0.004
  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   0.002   0.000   0.002
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.010   0.170   0.000   0.180
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.003   0.093   0.000   0.097
  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   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.014   0.059   4.168   4.242
--------------------------------------------------
tot          0.072   1.393   4.168   5.633


 total amount of memory used by VASP MPI-rank0  1186837. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      77338. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      694.591
                            User time (sec):      671.126
                          System time (sec):       23.466
                         Elapsed time (sec):      720.990
  
                   Maximum memory used (kb):     1921236.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1164416
                          Major page faults:           32
                 Voluntary context switches:        86743
