 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.10.30  08:23:55
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   96 groups


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


 INCAR:
   AEXX = 0.385000
   ENCUT = 520.000000
   HFSCREEN = 0.200000
   NELECT = 1124.000000
   SIGMA = 0.050000
   EDIFF = 1.00e-06
   ALGO = All
   PREC = Normal
   PRECFOCK = Fast
   IBRION = -1
   ICHARG = 1
   ISIF = 2
   ISMEAR = 0
   ISPIN = 2
   ISTART = 1
   ISYM = 0
   KPAR = 1
   LORBIT = 11
   NELM = 100
   NSW = 0
   NUPDOWN = 4
   MAGMOM = 112*0.0000 1*-1.0000 94*0.0000 1*5.0000
   LCHARG = .TRUE.
   LHFCALC = .TRUE.
   LWAVE = .TRUE.
   LREAL = .FALSE.

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

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

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

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

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

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

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

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

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

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

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

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

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


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



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


 ion  position               nearest neighbor table
   1  0.433  0.357  0.354- 176 2.93  86 2.94  96 2.98 144 2.98  89 3.10 124 3.16 140 3.17 192 3.17
                           160 3.30 108 3.34  18 3.61  46 3.67  64 3.68  33 3.76  60 3.81  29 3.84
   2  0.434  0.355  0.870-  88 2.87 193 2.98 177 2.99 125 2.99  97 2.99 145 3.00  87 3.02 141 3.34
                           109 3.39  32 3.55 161 3.59  28 3.62  19 3.68  65 3.69  61 3.74  47 3.79
   3  0.434  0.846  0.363- 146 2.87  98 2.94 126 2.96  91 2.96 194 3.05  84 3.09 178 3.10 110 3.34
                           142 3.39 162 3.50  66 3.55  35 3.63  31 3.65  62 3.69 208 3.77  44 3.88
   4  0.431  0.851  0.863- 147 2.95  99 2.95 179 2.98  90 2.99  85 3.02 127 3.03 195 3.04 143 3.35
                           111 3.38 163 3.49  67 3.60  34 3.65  17 3.66  30 3.70  63 3.75  45 3.80
   5  0.930  0.352  0.361- 180 2.96 100 2.97 148 2.98  93 2.99  82 3.02 196 3.07 120 3.10 136 3.32
                           104 3.41 164 3.43  68 3.63  22 3.66  37 3.67  25 3.73  42 3.78  56 3.79
   6  0.932  0.353  0.863-  92 2.96 101 2.97 149 2.98 181 2.99  83 3.00 121 3.05 197 3.06 137 3.33
                           105 3.39 165 3.44  69 3.64  36 3.65  23 3.67  24 3.69  57 3.76  43 3.77
   7  0.927  0.849  0.362- 150 2.92 182 2.94 102 2.96  95 2.97 198 3.01  80 3.08 122 3.09 138 3.38
                           106 3.39 166 3.48  70 3.59  39 3.63  20 3.70  27 3.72  58 3.80  40 3.84
   8  0.929  0.851  0.861- 151 2.95 183 2.96 103 2.96  94 2.99  81 3.04 199 3.06 123 3.08 139 3.35
                           107 3.38 167 3.43  71 3.61  38 3.66  21 3.67  26 3.71  59 3.78  41 3.81
   9  0.068  0.149  0.135- 152 2.94  81 2.96 104 2.98 184 2.98 116 3.00  94 3.05 200 3.06 132 3.36
                           100 3.38 168 3.51  72 3.62  41 3.65  21 3.66  26 3.70  52 3.73  38 3.82
  10  0.061  0.145  0.644- 105 2.93  95 2.99 185 3.01 117 3.02 153 3.04  80 3.08 133 3.16 201 3.19
                           101 3.23 169 3.32  73 3.65  53 3.65  27 3.69  39 3.69  20 3.76  40 3.80
  11  0.068  0.645  0.137- 186 2.95  83 2.98 106 2.99  92 3.00 154 3.03 202 3.04 118 3.05 134 3.31
                           102 3.39 170 3.46  74 3.64  24 3.65  43 3.65  23 3.70  36 3.76  54 3.77
  12  0.070  0.649  0.639- 155 2.94 107 2.97 187 2.97  82 2.99  93 3.02 203 3.05 119 3.07 135 3.32
                           103 3.38 171 3.44  75 3.61  42 3.66  25 3.67  22 3.72  55 3.77  37 3.78
  13  0.573  0.149  0.138- 156 2.94 188 2.95  85 2.97 108 2.98 204 3.01  90 3.05 112 3.11 128 3.40
                            96 3.41 172 3.48  76 3.61  45 3.63  30 3.67  17 3.71  48 3.83  34 3.84
  14  0.585  0.149  0.650- 189 2.79 109 2.90  91 3.00 157 3.01 205 3.04  84 3.08 173 3.28 113 3.29
                           129 3.37  31 3.56  77 3.59  97 3.66  44 3.74  61 3.78  35 3.82  69 3.84
  15  0.570  0.648  0.138- 158 2.95  87 2.96 110 2.97 190 2.98  88 3.02 206 3.04 114 3.08 130 3.33
                            98 3.42 174 3.47  78 3.60  47 3.64  28 3.67  19 3.71  32 3.78  50 3.79
  16  0.572  0.651  0.639- 159 2.93 111 2.95  86 2.98 191 3.00 207 3.01  89 3.07 115 3.09 131 3.34
                            99 3.42 175 3.46  79 3.58  46 3.63  29 3.71  18 3.73  33 3.78  51 3.81
  17  0.392  0.086  0.897- 112 1.73 145 1.74 179 1.74  85 1.75  65 3.04  75 3.13  45 3.20  48 3.22
                             4 3.66  13 3.71   2 4.26
  18  0.391  0.589  0.397- 115 1.74 176 1.75 146 1.75  86 1.76  66 3.06  72 3.13  46 3.21  51 3.24
                             1 3.61  16 3.73   3 4.15
  19  0.391  0.588  0.897- 114 1.74 177 1.75 147 1.75  87 1.75  67 3.07  73 3.13  47 3.20  50 3.25
                             2 3.68  15 3.71   4 4.24
  20  0.890  0.087  0.397- 117 1.74 182 1.74 148 1.74  80 1.75  68 3.05  78 3.11  40 3.18  53 3.24
                             7 3.70  10 3.76   5 4.28
  21  0.891  0.087  0.897- 116 1.74 183 1.74 149 1.75  81 1.75  69 3.05  79 3.13  41 3.20  52 3.24
                             9 3.66   8 3.67   6 4.27
  22  0.891  0.588  0.397- 119 1.74 180 1.75 150 1.75  82 1.75  70 3.06  76 3.13  42 3.20  55 3.24
                             5 3.66  12 3.72   7 4.22
  23  0.891  0.587  0.897- 118 1.74 151 1.75 181 1.75  83 1.76  71 3.05  77 3.14  43 3.20  54 3.24
                             6 3.67  11 3.70   8 4.26
  24  0.109  0.412  0.103- 121 1.74 186 1.74 152 1.75  92 1.75  72 3.06  66 3.13  36 3.20  57 3.25
                            11 3.65   6 3.69   9 4.22
  25  0.109  0.413  0.603- 120 1.74 187 1.74 153 1.75  93 1.75  73 3.05  67 3.13  37 3.19  56 3.25
                            12 3.67   5 3.73  10 4.36
  26  0.107  0.912  0.102- 123 1.73  94 1.75 184 1.75 154 1.75  74 3.08  64 3.12  38 3.20  59 3.24
                             9 3.70   8 3.71  11 4.30
  27  0.108  0.910  0.603- 122 1.74 155 1.74 185 1.75  95 1.75  75 3.05  65 3.12  39 3.20  58 3.25
                            10 3.69   7 3.72  12 4.23
  28  0.609  0.412  0.104- 190 1.74 125 1.74 156 1.75  88 1.76  76 3.06  70 3.13  32 3.21  61 3.24
                             2 3.62  15 3.67  13 4.24
  29  0.610  0.413  0.603- 191 1.74 124 1.74 157 1.75  89 1.76  77 3.05  71 3.13  33 3.21  60 3.23
                            16 3.71   1 3.84  14 4.38
  30  0.608  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.76  78 3.06  68 3.13  34 3.21  63 3.24
                            13 3.67   4 3.70  15 4.26
  31  0.609  0.912  0.603- 126 1.74 159 1.74 189 1.75  91 1.76  79 3.06  69 3.14  35 3.21  62 3.24
                            14 3.56   3 3.65  16 4.22
  32  0.383  0.401  0.085-  88 1.60 130 1.61 160 1.63 193 1.63  48 2.96  57 3.08  28 3.21   2 3.55
                            15 3.78
  33  0.384  0.404  0.583-  89 1.58 131 1.60 192 1.62 161 1.65  49 3.04  56 3.08  29 3.21   1 3.76
                            16 3.78
  34  0.382  0.900  0.085-  90 1.59 128 1.62 162 1.62 195 1.63  50 2.98  59 3.07  30 3.21   4 3.65
                            13 3.84
  35  0.382  0.901  0.584-  91 1.60 129 1.62 163 1.62 194 1.63  51 2.99  58 3.07  31 3.21   3 3.63
                            14 3.82
  36  0.883  0.400  0.085-  92 1.60 134 1.61 164 1.63 197 1.63  52 2.99  61 3.08  24 3.20   6 3.65
                            11 3.76
  37  0.885  0.401  0.586-  93 1.59 135 1.61 165 1.63 196 1.63  53 2.98  60 3.09  25 3.19   5 3.67
                            12 3.78
  38  0.882  0.900  0.085-  94 1.60 132 1.61 166 1.63 199 1.63  54 2.99  63 3.08  26 3.20   8 3.66
                             9 3.82
  39  0.883  0.900  0.586-  95 1.59 133 1.61 167 1.62 198 1.63  55 2.98  62 3.08  27 3.20   7 3.63
                            10 3.69
  40  0.114  0.100  0.413-  80 1.58 138 1.60 168 1.62 201 1.65  56 2.99  49 3.11  20 3.18  10 3.80
                             7 3.84
  41  0.116  0.100  0.913-  81 1.59 139 1.61 169 1.63 200 1.63  57 2.98  48 3.07  21 3.20   9 3.65
                             8 3.81
  42  0.117  0.599  0.415-  82 1.59 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.20  12 3.66
                             5 3.78
  43  0.117  0.599  0.914-  83 1.60 137 1.61 171 1.63 202 1.63  59 2.98  50 3.07  23 3.20  11 3.65
                             6 3.77
  44  0.624  0.100  0.417- 142 1.60  84 1.61 205 1.62 172 1.62  60 2.98  53 3.06  14 3.74   3 3.88

  45  0.617  0.100  0.914-  85 1.60 143 1.61 204 1.63 173 1.63  61 2.99  52 3.08  17 3.20  13 3.63
                             4 3.80
  46  0.617  0.600  0.415-  86 1.60 140 1.61 174 1.63 207 1.63  62 2.98  55 3.08  18 3.21  16 3.63
                             1 3.67
  47  0.617  0.600  0.915-  87 1.60 141 1.61 175 1.63 206 1.63  63 2.99  54 3.08  19 3.20  15 3.64
                             2 3.79
  48  0.327  0.200  0.075- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.96  41 3.07  64 3.08  17 3.22
                            13 3.83   1 3.85   9 4.13
  49  0.320  0.205  0.588- 201 1.58  97 1.59 161 1.59 113 1.70  33 3.04  65 3.08  40 3.11   2 3.88
                            10 4.08  14 4.14
  50  0.327  0.698  0.078- 114 1.59  98 1.62 202 1.63 162 1.63  34 2.98  43 3.07  66 3.10  19 3.25
                            15 3.79   3 3.93  11 4.10
  51  0.327  0.700  0.578- 115 1.59 203 1.63  99 1.63 163 1.63  35 2.99  42 3.08  67 3.10  18 3.24
                            16 3.81   4 3.92  12 4.10
  52  0.828  0.198  0.078- 116 1.59 100 1.63 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.24
                             9 3.73   5 3.90  13 4.06
  53  0.832  0.200  0.581- 117 1.58 205 1.62 165 1.62 101 1.62  37 2.98  44 3.06  69 3.10  20 3.24
                            10 3.65   6 3.90  14 4.03
  54  0.828  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 3.92  15 4.09
  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 3.90  16 4.07
  56  0.172  0.302  0.421- 120 1.58 104 1.62 192 1.63 168 1.63  40 2.99  33 3.08  72 3.09  25 3.25
                             5 3.79   9 3.94   1 4.21
  57  0.172  0.302  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.98  32 3.08  73 3.10  24 3.25
                             6 3.76  10 3.83   2 4.07
  58  0.172  0.801  0.422- 122 1.58 170 1.62 194 1.63 106 1.63  42 2.98  35 3.07  74 3.09  27 3.25
                             7 3.80  11 3.93   3 4.14
  59  0.172  0.801  0.922- 123 1.59 107 1.62 171 1.63 195 1.63  43 2.98  34 3.07  75 3.10  26 3.24
                             8 3.78  12 3.90   4 4.11
  60  0.673  0.302  0.423- 124 1.59 196 1.62 108 1.62 172 1.63  44 2.98  37 3.09  76 3.10  29 3.23
                             1 3.81  13 3.93   5 4.10
  61  0.672  0.302  0.923- 125 1.59 197 1.62 109 1.63 173 1.63  45 2.99  36 3.08  77 3.11  28 3.24
                             2 3.74  14 3.78   6 4.12
  62  0.672  0.801  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 3.69  15 3.92   7 4.05
  63  0.671  0.802  0.922- 127 1.59 199 1.63 111 1.63 175 1.63  47 2.99  38 3.08  79 3.10  30 3.24
                             4 3.75  16 3.90   8 4.11
  64  0.320  0.083  0.193- 184 1.59 144 1.62 128 1.62  96 1.63 208 3.07  48 3.08  26 3.12   1 3.68
                            13 4.01   9 4.04
  65  0.321  0.082  0.701- 185 1.59 145 1.59 129 1.63  97 1.67  17 3.04  49 3.08  27 3.12   2 3.69
                            10 4.11  14 4.14
  66  0.322  0.584  0.199- 186 1.59 146 1.60 130 1.63  98 1.64  18 3.06  50 3.10  24 3.13   3 3.55
                            15 4.01  11 4.04
  67  0.323  0.585  0.699- 187 1.59 147 1.60 131 1.64  99 1.64  19 3.07  51 3.10  25 3.13   4 3.60
                            16 4.02  12 4.04
  68  0.822  0.083  0.199- 188 1.60 148 1.60 132 1.63 100 1.64  20 3.05  52 3.10  30 3.13   5 3.63
                             9 4.00  13 4.01
  69  0.824  0.083  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.14   6 3.64
                            10 3.81  14 3.84
  70  0.823  0.583  0.199- 190 1.60 150 1.60 134 1.63 102 1.64  22 3.06  54 3.10  28 3.13   7 3.59
                            11 3.97  15 4.04
  71  0.824  0.584  0.700- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.13   8 3.61
                            12 3.97  16 4.05
  72  0.178  0.417  0.300- 176 1.60 152 1.60 136 1.63 104 1.65  24 3.06  56 3.09  18 3.13   9 3.62
                             5 3.99   1 4.03
  73  0.178  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.64  25 3.05  57 3.10  19 3.13  10 3.65
                             6 3.99   2 4.08
  74  0.173  0.915  0.301- 154 1.59 178 1.62 138 1.62 106 1.63  26 3.08  58 3.09  11 3.64   7 3.98
                             3 4.19
  75  0.177  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.10  17 3.13  12 3.61
                             8 3.99   4 4.06
  76  0.677  0.416  0.302- 180 1.59 156 1.60 140 1.63 108 1.65  28 3.06  60 3.10  22 3.13  13 3.61
                             1 3.86   5 4.03
  77  0.676  0.416  0.801- 181 1.59 157 1.61 141 1.63 109 1.65  29 3.05  61 3.11  23 3.14  14 3.59
                             2 4.00   6 4.08
  78  0.679  0.915  0.300- 182 1.59 158 1.60 142 1.63 110 1.64  30 3.06  62 3.10  20 3.11  15 3.60
                             3 3.99   7 3.99
  79  0.678  0.916  0.800- 183 1.59 159 1.60 143 1.63 111 1.64  31 3.06  63 3.10  21 3.13  16 3.58
                             4 3.99   8 4.04
  80  0.008  0.075  0.425-  40 1.58  20 1.75   7 3.08  10 3.08
  81  0.009  0.075  0.923-  41 1.59  21 1.75   9 2.96   8 3.04
  82  0.009  0.575  0.425-  42 1.59  22 1.75  12 2.99   5 3.02
  83  0.009  0.574  0.923-  43 1.60  23 1.76  11 2.98   6 3.00
  84  0.517  0.074  0.429-  44 1.61 208 1.82  14 3.08   3 3.09
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.97   4 3.02
  86  0.509  0.576  0.425-  46 1.60  18 1.76   1 2.94  16 2.98
  87  0.510  0.576  0.925-  47 1.60  19 1.75  15 2.96   2 3.02
  88  0.491  0.426  0.076-  32 1.60  28 1.76   2 2.87  15 3.02
  89  0.491  0.425  0.574-  33 1.58  29 1.76  16 3.07   1 3.10
  90  0.490  0.925  0.076-  34 1.59  30 1.76   4 2.99  13 3.05
  91  0.491  0.926  0.576-  35 1.60  31 1.76   3 2.96  14 3.00
  92  0.990  0.424  0.075-  36 1.60  24 1.75   6 2.96  11 3.00
  93  0.991  0.425  0.575-  37 1.59  25 1.75   5 2.99  12 3.02
  94  0.990  0.925  0.075-  38 1.60  26 1.75   8 2.99   9 3.05
  95  0.990  0.923  0.575-  39 1.59  27 1.75   7 2.97  10 2.99
  96  0.354  0.172  0.163-  48 1.62  64 1.63   1 2.98  13 3.41
  97  0.350  0.176  0.673-  49 1.59  65 1.67   2 2.99  14 3.66
  98  0.353  0.673  0.168-  50 1.62  66 1.64   3 2.94  15 3.42
  99  0.354  0.675  0.669-  51 1.63  67 1.64   4 2.95  16 3.42
 100  0.854  0.172  0.168-  52 1.63  68 1.64   5 2.97   9 3.38
 101  0.857  0.173  0.670-  53 1.62  69 1.65   6 2.97  10 3.23
 102  0.854  0.672  0.168-  54 1.63  70 1.64   7 2.96  11 3.39
 103  0.855  0.672  0.668-  55 1.62  71 1.64   8 2.96  12 3.38
 104  0.146  0.327  0.331-  56 1.62  72 1.65   9 2.98   5 3.41
 105  0.146  0.328  0.832-  57 1.62  73 1.64  10 2.93   6 3.39
 106  0.142  0.826  0.331-  58 1.63  74 1.63  11 2.99   7 3.39
 107  0.145  0.828  0.832-  59 1.62  75 1.64  12 2.97   8 3.38
 108  0.646  0.327  0.333-  60 1.62  76 1.65  13 2.98   1 3.34
 109  0.645  0.328  0.832-  61 1.63  77 1.65  14 2.90   2 3.39
 110  0.646  0.826  0.331-  62 1.63  78 1.64  15 2.97   3 3.34
 111  0.645  0.828  0.832-  63 1.63  79 1.64  16 2.95   4 3.38
 112  0.386  0.162  0.007-  48 1.58  17 1.73  13 3.11
 113  0.387  0.166  0.518-  49 1.70 208 2.00  14 3.29
 114  0.384  0.659  0.008-  50 1.59  19 1.74  15 3.08
 115  0.385  0.661  0.508-  51 1.59  18 1.74  16 3.09
 116  0.886  0.159  0.009-  52 1.59  21 1.74   9 3.00
 117  0.887  0.159  0.509-  53 1.58  20 1.74  10 3.02
 118  0.885  0.658  0.008-  54 1.59  23 1.74  11 3.05
 119  0.885  0.660  0.508-  55 1.59  22 1.74  12 3.07
 120  0.117  0.341  0.492-  56 1.58  25 1.74   5 3.10
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.05
 122  0.115  0.840  0.492-  58 1.58  27 1.74   7 3.09
 123  0.115  0.840  0.992-  59 1.59  26 1.73   8 3.08
 124  0.614  0.338  0.492-  60 1.59  29 1.74   1 3.16
 125  0.614  0.341  0.992-  61 1.59  28 1.74   2 2.99
 126  0.614  0.840  0.491-  62 1.59  31 1.74   3 2.96
 127  0.614  0.841  0.991-  63 1.59  30 1.74   4 3.03
 128  0.373  0.002  0.154-  34 1.62  64 1.62  13 3.40
 129  0.374  0.006  0.651-  35 1.62  65 1.63  14 3.37
 130  0.374  0.504  0.154-  32 1.61  66 1.63  15 3.33
 131  0.375  0.505  0.652-  33 1.60  67 1.64  16 3.34
 132  0.874  0.003  0.155-  38 1.61  68 1.63   9 3.36
 133  0.876  0.004  0.655-  39 1.61  69 1.63  10 3.16
 134  0.875  0.503  0.154-  36 1.61  70 1.63  11 3.31
 135  0.876  0.504  0.656-  37 1.61  71 1.63  12 3.32
 136  0.125  0.496  0.346-  42 1.61  72 1.63   5 3.32
 137  0.126  0.497  0.845-  43 1.61  73 1.63   6 3.33
 138  0.124  0.997  0.347-  40 1.60  74 1.62   7 3.38
 139  0.126  0.997  0.844-  41 1.61  75 1.63   8 3.35
 140  0.624  0.496  0.347-  46 1.61  76 1.63   1 3.17
 141  0.624  0.496  0.845-  47 1.61  77 1.63   2 3.34
 142  0.630  0.997  0.347-  44 1.60  78 1.63   3 3.39
 143  0.626  0.997  0.845-  45 1.61  79 1.63   4 3.35
 144  0.371  0.142  0.311-  64 1.62 208 1.80   1 2.98
 145  0.373  0.135  0.816-  65 1.59  17 1.74   2 3.00
 146  0.372  0.637  0.315-  66 1.60  18 1.75   3 2.87
 147  0.374  0.637  0.815-  67 1.60  19 1.75   4 2.95
 148  0.872  0.137  0.316-  68 1.60  20 1.74   5 2.98
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.98
 150  0.873  0.637  0.316-  70 1.60  22 1.75   7 2.92
 151  0.873  0.637  0.816-  71 1.60  23 1.75   8 2.95
 152  0.128  0.364  0.184-  72 1.60  24 1.75   9 2.94
 153  0.129  0.363  0.684-  73 1.60  25 1.75  10 3.04
 154  0.128  0.865  0.185-  74 1.59  26 1.75  11 3.03
 155  0.128  0.862  0.685-  75 1.60  27 1.74  12 2.94
 156  0.627  0.363  0.185-  76 1.60  28 1.75  13 2.94
 157  0.625  0.362  0.684-  77 1.61  29 1.75  14 3.01
 158  0.628  0.862  0.184-  78 1.60  30 1.75  15 2.95
 159  0.627  0.863  0.684-  79 1.60  31 1.74  16 2.93
 160  0.364  0.322  0.128-  48 1.63  32 1.63   1 3.30
 161  0.366  0.323  0.627-  49 1.59  33 1.65   2 3.59
 162  0.363  0.820  0.128-  34 1.62  50 1.63   3 3.50
 163  0.362  0.822  0.627-  35 1.62  51 1.63   4 3.49
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.43
 165  0.868  0.322  0.630-  53 1.62  37 1.63   6 3.44
 166  0.864  0.820  0.127-  38 1.63  54 1.63   7 3.48
 167  0.863  0.820  0.628-  39 1.62  55 1.63   8 3.43
 168  0.137  0.180  0.373-  40 1.62  56 1.63   9 3.51
 169  0.135  0.180  0.870-  41 1.63  57 1.63  10 3.32
 170  0.136  0.679  0.372-  58 1.62  42 1.63  11 3.46
 171  0.136  0.679  0.872-  59 1.63  43 1.63  12 3.44
 172  0.638  0.179  0.373-  44 1.62  60 1.63  13 3.48
 173  0.635  0.180  0.872-  45 1.63  61 1.63  14 3.28
 174  0.637  0.679  0.373-  46 1.63  62 1.63  15 3.47
 175  0.636  0.680  0.872-  47 1.63  63 1.63  16 3.46
 176  0.298  0.469  0.344-  72 1.60  18 1.75   1 2.93
 177  0.299  0.468  0.843-  73 1.60  19 1.75   2 2.99
 178  0.295  0.968  0.349-  74 1.62 208 1.81   3 3.10
 179  0.298  0.967  0.844-  75 1.60  17 1.74   4 2.98
 180  0.798  0.468  0.344-  76 1.59  22 1.75   5 2.96
 181  0.797  0.468  0.842-  77 1.59  23 1.75   6 2.99
 182  0.799  0.966  0.343-  78 1.59  20 1.74   7 2.94
 183  0.798  0.968  0.843-  79 1.59  21 1.74   8 2.96
 184  0.200  0.032  0.154-  64 1.59  26 1.75   9 2.98
 185  0.201  0.031  0.657-  65 1.59  27 1.75  10 3.01
 186  0.202  0.532  0.156-  66 1.59  24 1.74  11 2.95
 187  0.203  0.532  0.656-  67 1.59  25 1.74  12 2.97
 188  0.702  0.032  0.156-  68 1.60  30 1.74  13 2.95
 189  0.703  0.031  0.656-  69 1.60  31 1.75  14 2.79
 190  0.702  0.531  0.157-  70 1.60  28 1.74  15 2.98
 191  0.703  0.531  0.656-  71 1.60  29 1.74  16 3.00
 192  0.295  0.349  0.476-  33 1.62  56 1.63   1 3.17
 193  0.295  0.349  0.977-  57 1.63  32 1.63   2 2.98
 194  0.294  0.850  0.476-  58 1.63  35 1.63   3 3.05
 195  0.294  0.850  0.978-  34 1.63  59 1.63   4 3.04
 196  0.795  0.350  0.480-  60 1.62  37 1.63   5 3.07
 197  0.794  0.350  0.978-  61 1.62  36 1.63   6 3.06
 198  0.794  0.850  0.479-  62 1.62  39 1.63   7 3.01
 199  0.794  0.850  0.978-  63 1.63  38 1.63   8 3.06
 200  0.205  0.152  0.020-  48 1.62  41 1.63   9 3.06
 201  0.203  0.150  0.522-  49 1.58  40 1.65  10 3.19
 202  0.204  0.650  0.022-  50 1.63  43 1.63  11 3.04
 203  0.205  0.651  0.522-  51 1.63  42 1.63  12 3.05
 204  0.706  0.150  0.022-  52 1.63  45 1.63  13 3.01
 205  0.710  0.152  0.525-  44 1.62  53 1.62  14 3.04
 206  0.705  0.650  0.022-  54 1.63  47 1.63  15 3.04
 207  0.705  0.650  0.523-  55 1.63  46 1.63  16 3.01
 208  0.395  0.086  0.390- 144 1.80 178 1.81  84 1.82 113 2.00  64 3.07   3 3.77  14 4.00


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)
     0.432900750  0.356657330  0.353564684
     0.433571638  0.354669572  0.870314763
     0.433652611  0.845985799  0.362979613
     0.431045042  0.851243969  0.862571192
     0.929562468  0.352192700  0.360940086
     0.931924369  0.352885696  0.863211908
     0.926777004  0.848536641  0.361984033
     0.929419524  0.851045788  0.861084059
     0.067712025  0.149259832  0.135370490
     0.061454318  0.145075589  0.643716421
     0.068116871  0.645439815  0.136699095
     0.069592950  0.648560940  0.638709646
     0.572701102  0.149326836  0.137724987
     0.585261866  0.148557760  0.649882121
     0.570248941  0.648171278  0.137542027
     0.572352203  0.651212120  0.638937790
     0.392021845  0.086296413  0.897260929
     0.391018836  0.588672206  0.397425678
     0.391326485  0.587956265  0.896975825
     0.890274868  0.087128622  0.396691753
     0.891126596  0.087148460  0.897103568
     0.891150001  0.587750707  0.397210583
     0.890942911  0.587079358  0.896711063
     0.108665348  0.412266165  0.102666896
     0.109490103  0.412971717  0.603084250
     0.107458116  0.912349778  0.101957615
     0.107709173  0.910473664  0.603032260
     0.608848092  0.412393537  0.104052274
     0.610055773  0.412552456  0.603366368
     0.608432381  0.912091147  0.102978947
     0.608885078  0.911860844  0.602660788
     0.382886363  0.401293273  0.085164237
     0.383945867  0.403593347  0.583270736
     0.382191635  0.899546314  0.084839238
     0.382463796  0.901027474  0.583921678
     0.882955609  0.399978097  0.085397130
     0.884638489  0.400949676  0.586447581
     0.882046507  0.899908011  0.085229332
     0.882701066  0.899569733  0.585943570
     0.114112217  0.099505364  0.413258982
     0.116466547  0.099760653  0.912700477
     0.116774030  0.599397958  0.414912536
     0.116666923  0.599216507  0.914081708
     0.623806159  0.100319813  0.416841663
     0.617495191  0.099636043  0.914497756
     0.617037116  0.599753355  0.415434084
     0.616852718  0.599974152  0.914723846
     0.327461851  0.199690965  0.075095522
     0.319921549  0.204554743  0.588466056
     0.326795179  0.698040739  0.077767767
     0.327389892  0.699789792  0.578263575
     0.828170281  0.198069349  0.078262302
     0.832080360  0.199803400  0.580557653
     0.827767270  0.697663544  0.077922018
     0.827666603  0.697978719  0.578411122
     0.172389386  0.302152060  0.421129583
     0.172246067  0.301917040  0.921328789
     0.171546039  0.800731553  0.421679455
     0.171757685  0.801256125  0.921769421
     0.672960395  0.301550330  0.422932225
     0.671956918  0.301967069  0.922602961
     0.672180095  0.801177537  0.421878758
     0.671470439  0.801772988  0.921736085
     0.319891400  0.083267751  0.193086731
     0.320625496  0.081824427  0.700738548
     0.321900693  0.583790247  0.199079208
     0.322753791  0.585224502  0.699297499
     0.821978890  0.083193348  0.199380760
     0.823728291  0.083348238  0.700073351
     0.822698872  0.583214280  0.199474173
     0.823715037  0.583642787  0.699991226
     0.177612494  0.416877017  0.300477458
     0.178152064  0.416738322  0.800224314
     0.173092643  0.914681986  0.300615918
     0.177458585  0.916074040  0.800799967
     0.677294594  0.416463601  0.301615939
     0.676366255  0.416416953  0.800559299
     0.679112774  0.914950489  0.299991655
     0.677604759  0.916340060  0.800430025
     0.008480228  0.075316942  0.424745900
     0.009461331  0.074888789  0.923475659
     0.009227305  0.574906466  0.424677012
     0.008861821  0.573671410  0.923422517
     0.516892856  0.074136484  0.429467061
     0.510162713  0.074166486  0.924814222
     0.509260352  0.575947031  0.425091644
     0.509590357  0.575650577  0.925270915
     0.490735705  0.425563713  0.075798980
     0.491317322  0.424625616  0.574251151
     0.490269295  0.925161505  0.076436022
     0.490927593  0.925926272  0.575725965
     0.990220002  0.424338544  0.074832414
     0.991312599  0.425156185  0.574914876
     0.989573273  0.924670927  0.075169614
     0.989897541  0.923324179  0.575297404
     0.353661107  0.171582955  0.163266111
     0.349620469  0.175552445  0.673192383
     0.353475915  0.672967219  0.168234089
     0.354269408  0.674598978  0.668721707
     0.853816849  0.172149388  0.168250589
     0.857168621  0.173028506  0.669941796
     0.853881438  0.672099369  0.168116424
     0.854676384  0.672124061  0.668243062
     0.146113377  0.327221339  0.331089587
     0.146136265  0.327969619  0.831518130
     0.142289581  0.825935022  0.331133278
     0.145061328  0.827758641  0.832377621
     0.646213881  0.327429701  0.333081676
     0.645353340  0.327826417  0.832491891
     0.646375707  0.826496261  0.331463826
     0.645348888  0.827553200  0.831627784
     0.386110664  0.161783196  0.006554111
     0.386782499  0.166310866  0.518096570
     0.384153782  0.659259045  0.007723260
     0.385022694  0.660986107  0.508456825
     0.885882295  0.158607710  0.008766890
     0.887471771  0.159044469  0.509353234
     0.885452472  0.658266506  0.008362279
     0.885005151  0.659815889  0.508222404
     0.116539173  0.341306037  0.492237033
     0.115227328  0.340893948  0.991597966
     0.115314639  0.840411937  0.492388827
     0.114697759  0.840097323  0.992096596
     0.613763012  0.338094906  0.491905985
     0.614353665  0.340516736  0.992464618
     0.613526714  0.840116378  0.490708097
     0.613605324  0.840740410  0.991254469
     0.372638908  0.002491013  0.154258455
     0.373611173  0.005550135  0.650845351
     0.374033123  0.504174304  0.153656690
     0.374602120  0.505036612  0.652461226
     0.874010586  0.003041123  0.154942453
     0.876222043  0.003824131  0.655472291
     0.874725172  0.503222880  0.154481091
     0.876152616  0.503860935  0.655630888
     0.125430406  0.496268965  0.346120814
     0.126236561  0.496760133  0.844998521
     0.124442743  0.996931747  0.346628528
     0.125776280  0.996873794  0.844428756
     0.624349007  0.495614427  0.346739274
     0.624307171  0.496360640  0.845083940
     0.629936350  0.997136473  0.346652217
     0.626113540  0.996995472  0.844876619
     0.371449720  0.141654772  0.310536130
     0.373413320  0.135119570  0.815845787
     0.372470768  0.637014831  0.315328227
     0.373539357  0.636828456  0.815145730
     0.871740578  0.136557268  0.315707430
     0.872176912  0.136723410  0.816108803
     0.873027743  0.636767144  0.315688177
     0.873097755  0.637260984  0.816107173
     0.127647065  0.363521017  0.184384192
     0.128567960  0.363126613  0.683898946
     0.128293989  0.865235906  0.185238528
     0.127656852  0.861967459  0.684560896
     0.626576007  0.363093999  0.185457568
     0.624887481  0.361959599  0.684017513
     0.627815817  0.862467140  0.184086701
     0.627461046  0.863029270  0.684125327
     0.363778883  0.321720587  0.127809585
     0.365928306  0.322756575  0.626990587
     0.362671941  0.820266880  0.127595116
     0.362376430  0.821975154  0.626842672
     0.864298044  0.320132126  0.127781209
     0.867738296  0.321564529  0.629665781
     0.863769581  0.819756335  0.127263587
     0.863039447  0.820072691  0.628349579
     0.137130242  0.179922400  0.372881961
     0.135025878  0.179547688  0.870126538
     0.136314223  0.679040100  0.372309843
     0.135894752  0.679321242  0.872064093
     0.637877133  0.179291019  0.373460475
     0.635468866  0.179622721  0.871978976
     0.636851095  0.679270740  0.372906947
     0.635740850  0.679701509  0.872283073
     0.298111616  0.468838523  0.344104678
     0.298660131  0.467927583  0.843008216
     0.295041678  0.967700164  0.348947984
     0.298030592  0.967464832  0.844153044
     0.797554309  0.468461819  0.344387617
     0.796668402  0.467791793  0.842348998
     0.799489210  0.966381377  0.343155325
     0.798022940  0.967575346  0.843324812
     0.200148897  0.032296234  0.153751456
     0.200656468  0.030714556  0.657006104
     0.201570204  0.532007816  0.156319550
     0.202605332  0.532475780  0.656168369
     0.701544164  0.031670931  0.156404958
     0.703128136  0.031217209  0.655516713
     0.702297194  0.531482541  0.156962355
     0.703240612  0.531187484  0.656371597
     0.295162399  0.348708855  0.476493067
     0.294776316  0.349417659  0.977300403
     0.294361458  0.850232175  0.476128963
     0.294293378  0.849649280  0.977519489
     0.794994077  0.349917780  0.479681013
     0.794210987  0.349506644  0.978152024
     0.794278574  0.850164606  0.478879227
     0.793748063  0.849988665  0.978037537
     0.205348519  0.151652042  0.019927696
     0.203232634  0.149526973  0.521928313
     0.204441465  0.649840908  0.021882251
     0.205081718  0.650632604  0.522422258
     0.705868911  0.150408046  0.021783683
     0.709907602  0.151827832  0.524677176
     0.705437883  0.649752389  0.021760009
     0.705156644  0.649857520  0.522836318
     0.394752576  0.086311361  0.390333668

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

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



 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.075703607  0.075291458  0.072686430

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

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


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




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

 SYSTEM =  unknown system                          
 POSCAR =   K Al Si  O Fe                          

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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

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


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

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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



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

  length of vectors


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

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

 position of ions in fractional coordinates (direct lattice) 
   0.43290075  0.35665733  0.35356468
   0.43357164  0.35466957  0.87031476
   0.43365261  0.84598580  0.36297961
   0.43104504  0.85124397  0.86257119
   0.92956247  0.35219270  0.36094009
   0.93192437  0.35288570  0.86321191
   0.92677700  0.84853664  0.36198403
   0.92941952  0.85104579  0.86108406
   0.06771202  0.14925983  0.13537049
   0.06145432  0.14507559  0.64371642
   0.06811687  0.64543982  0.13669909
   0.06959295  0.64856094  0.63870965
   0.57270110  0.14932684  0.13772499
   0.58526187  0.14855776  0.64988212
   0.57024894  0.64817128  0.13754203
   0.57235220  0.65121212  0.63893779
   0.39202185  0.08629641  0.89726093
   0.39101884  0.58867221  0.39742568
   0.39132648  0.58795627  0.89697582
   0.89027487  0.08712862  0.39669175
   0.89112660  0.08714846  0.89710357
   0.89115000  0.58775071  0.39721058
   0.89094291  0.58707936  0.89671106
   0.10866535  0.41226616  0.10266690
   0.10949010  0.41297172  0.60308425
   0.10745812  0.91234978  0.10195761
   0.10770917  0.91047366  0.60303226
   0.60884809  0.41239354  0.10405227
   0.61005577  0.41255246  0.60336637
   0.60843238  0.91209115  0.10297895
   0.60888508  0.91186084  0.60266079
   0.38288636  0.40129327  0.08516424
   0.38394587  0.40359335  0.58327074
   0.38219164  0.89954631  0.08483924
   0.38246380  0.90102747  0.58392168
   0.88295561  0.39997810  0.08539713
   0.88463849  0.40094968  0.58644758
   0.88204651  0.89990801  0.08522933
   0.88270107  0.89956973  0.58594357
   0.11411222  0.09950536  0.41325898
   0.11646655  0.09976065  0.91270048
   0.11677403  0.59939796  0.41491254
   0.11666692  0.59921651  0.91408171
   0.62380616  0.10031981  0.41684166
   0.61749519  0.09963604  0.91449776
   0.61703712  0.59975335  0.41543408
   0.61685272  0.59997415  0.91472385
   0.32746185  0.19969096  0.07509552
   0.31992155  0.20455474  0.58846606
   0.32679518  0.69804074  0.07776777
   0.32738989  0.69978979  0.57826358
   0.82817028  0.19806935  0.07826230
   0.83208036  0.19980340  0.58055765
   0.82776727  0.69766354  0.07792202
   0.82766660  0.69797872  0.57841112
   0.17238939  0.30215206  0.42112958
   0.17224607  0.30191704  0.92132879
   0.17154604  0.80073155  0.42167945
   0.17175769  0.80125612  0.92176942
   0.67296040  0.30155033  0.42293223
   0.67195692  0.30196707  0.92260296
   0.67218009  0.80117754  0.42187876
   0.67147044  0.80177299  0.92173608
   0.31989140  0.08326775  0.19308673
   0.32062550  0.08182443  0.70073855
   0.32190069  0.58379025  0.19907921
   0.32275379  0.58522450  0.69929750
   0.82197889  0.08319335  0.19938076
   0.82372829  0.08334824  0.70007335
   0.82269887  0.58321428  0.19947417
   0.82371504  0.58364279  0.69999123
   0.17761249  0.41687702  0.30047746
   0.17815206  0.41673832  0.80022431
   0.17309264  0.91468199  0.30061592
   0.17745859  0.91607404  0.80079997
   0.67729459  0.41646360  0.30161594
   0.67636625  0.41641695  0.80055930
   0.67911277  0.91495049  0.29999166
   0.67760476  0.91634006  0.80043003
   0.00848023  0.07531694  0.42474590
   0.00946133  0.07488879  0.92347566
   0.00922731  0.57490647  0.42467701
   0.00886182  0.57367141  0.92342252
   0.51689286  0.07413648  0.42946706
   0.51016271  0.07416649  0.92481422
   0.50926035  0.57594703  0.42509164
   0.50959036  0.57565058  0.92527091
   0.49073570  0.42556371  0.07579898
   0.49131732  0.42462562  0.57425115
   0.49026929  0.92516150  0.07643602
   0.49092759  0.92592627  0.57572596
   0.99022000  0.42433854  0.07483241
   0.99131260  0.42515619  0.57491488
   0.98957327  0.92467093  0.07516961
   0.98989754  0.92332418  0.57529740
   0.35366111  0.17158296  0.16326611
   0.34962047  0.17555244  0.67319238
   0.35347591  0.67296722  0.16823409
   0.35426941  0.67459898  0.66872171
   0.85381685  0.17214939  0.16825059
   0.85716862  0.17302851  0.66994180
   0.85388144  0.67209937  0.16811642
   0.85467638  0.67212406  0.66824306
   0.14611338  0.32722134  0.33108959
   0.14613626  0.32796962  0.83151813
   0.14228958  0.82593502  0.33113328
   0.14506133  0.82775864  0.83237762
   0.64621388  0.32742970  0.33308168
   0.64535334  0.32782642  0.83249189
   0.64637571  0.82649626  0.33146383
   0.64534889  0.82755320  0.83162778
   0.38611066  0.16178320  0.00655411
   0.38678250  0.16631087  0.51809657
   0.38415378  0.65925905  0.00772326
   0.38502269  0.66098611  0.50845682
   0.88588229  0.15860771  0.00876689
   0.88747177  0.15904447  0.50935323
   0.88545247  0.65826651  0.00836228
   0.88500515  0.65981589  0.50822240
   0.11653917  0.34130604  0.49223703
   0.11522733  0.34089395  0.99159797
   0.11531464  0.84041194  0.49238883
   0.11469776  0.84009732  0.99209660
   0.61376301  0.33809491  0.49190599
   0.61435367  0.34051674  0.99246462
   0.61352671  0.84011638  0.49070810
   0.61360532  0.84074041  0.99125447
   0.37263891  0.00249101  0.15425846
   0.37361117  0.00555013  0.65084535
   0.37403312  0.50417430  0.15365669
   0.37460212  0.50503661  0.65246123
   0.87401059  0.00304112  0.15494245
   0.87622204  0.00382413  0.65547229
   0.87472517  0.50322288  0.15448109
   0.87615262  0.50386094  0.65563089
   0.12543041  0.49626897  0.34612081
   0.12623656  0.49676013  0.84499852
   0.12444274  0.99693175  0.34662853
   0.12577628  0.99687379  0.84442876
   0.62434901  0.49561443  0.34673927
   0.62430717  0.49636064  0.84508394
   0.62993635  0.99713647  0.34665222
   0.62611354  0.99699547  0.84487662
   0.37144972  0.14165477  0.31053613
   0.37341332  0.13511957  0.81584579
   0.37247077  0.63701483  0.31532823
   0.37353936  0.63682846  0.81514573
   0.87174058  0.13655727  0.31570743
   0.87217691  0.13672341  0.81610880
   0.87302774  0.63676714  0.31568818
   0.87309775  0.63726098  0.81610717
   0.12764707  0.36352102  0.18438419
   0.12856796  0.36312661  0.68389895
   0.12829399  0.86523591  0.18523853
   0.12765685  0.86196746  0.68456090
   0.62657601  0.36309400  0.18545757
   0.62488748  0.36195960  0.68401751
   0.62781582  0.86246714  0.18408670
   0.62746105  0.86302927  0.68412533
   0.36377888  0.32172059  0.12780959
   0.36592831  0.32275657  0.62699059
   0.36267194  0.82026688  0.12759512
   0.36237643  0.82197515  0.62684267
   0.86429804  0.32013213  0.12778121
   0.86773830  0.32156453  0.62966578
   0.86376958  0.81975634  0.12726359
   0.86303945  0.82007269  0.62834958
   0.13713024  0.17992240  0.37288196
   0.13502588  0.17954769  0.87012654
   0.13631422  0.67904010  0.37230984
   0.13589475  0.67932124  0.87206409
   0.63787713  0.17929102  0.37346047
   0.63546887  0.17962272  0.87197898
   0.63685110  0.67927074  0.37290695
   0.63574085  0.67970151  0.87228307
   0.29811162  0.46883852  0.34410468
   0.29866013  0.46792758  0.84300822
   0.29504168  0.96770016  0.34894798
   0.29803059  0.96746483  0.84415304
   0.79755431  0.46846182  0.34438762
   0.79666840  0.46779179  0.84234900
   0.79948921  0.96638138  0.34315533
   0.79802294  0.96757535  0.84332481
   0.20014890  0.03229623  0.15375146
   0.20065647  0.03071456  0.65700610
   0.20157020  0.53200782  0.15631955
   0.20260533  0.53247578  0.65616837
   0.70154416  0.03167093  0.15640496
   0.70312814  0.03121721  0.65551671
   0.70229719  0.53148254  0.15696236
   0.70324061  0.53118748  0.65637160
   0.29516240  0.34870886  0.47649307
   0.29477632  0.34941766  0.97730040
   0.29436146  0.85023218  0.47612896
   0.29429338  0.84964928  0.97751949
   0.79499408  0.34991778  0.47968101
   0.79421099  0.34950664  0.97815202
   0.79427857  0.85016461  0.47887923
   0.79374806  0.84998867  0.97803754
   0.20534852  0.15165204  0.01992770
   0.20323263  0.14952697  0.52192831
   0.20444146  0.64984091  0.02188225
   0.20508172  0.65063260  0.52242226
   0.70586891  0.15040805  0.02178368
   0.70990760  0.15182783  0.52467718
   0.70543788  0.64975239  0.02176001
   0.70515664  0.64985752  0.52283632
   0.39475258  0.08631136  0.39033367

 position of ions in cartesian coordinates  (Angst):
   3.65444441  2.78115428  4.86424612
   1.62056274 -1.02206554 11.97355225
   1.86566750 10.07022172  4.99377414
  -0.17424491  6.50124780 11.86701832
  10.91763667  2.66016611  4.96571489
   8.95633509 -0.99702355 11.87583312
   9.08499074 10.11584737  4.98007723
   7.13384727  6.50912695 11.84655875
  -0.08282855  1.25587304  1.86239014
  -2.17695278 -2.51900691  8.85607429
  -1.86927381  8.70701036  1.88066872
  -3.85126173  5.08823920  8.78719245
   7.30596958  1.23968791  1.89478266
   5.46012057 -2.51166924  8.94090030
   5.47406993  8.74192704  1.89226555
   3.50399973  5.12643790  8.79033120
   1.87149669 -5.25423601 12.34427023
   2.03112151  5.94958448  5.46767367
   0.05560026  2.29108303 12.34034784
  11.15484753 -1.58654530  5.45757653
   9.18122753 -5.24027510 12.34210529
   9.36250686  5.93729894  5.46471445
   7.37948090  2.27983067 12.33670532
  -0.30032132  5.44938590  1.41246305
  -2.27682823  1.80592644  8.29706800
  -2.11635632 12.97410110  1.40270495
  -4.09457843  9.28702270  8.29635274
   7.02169003  5.44118506  1.43152270
   5.05714062  1.79756217  8.30094930
   5.22008636 12.96275436  1.41675617
   3.24441836  9.31059362  8.29124213
   3.82616180  5.41219653  1.17166626
   1.85652235  1.80958715  8.02447911
   2.02270337 12.90658018  1.16719501
   0.04060509  9.28453079  8.03343459
  11.15627997  5.39072022  1.17487034
   9.18887431  1.74663798  8.06818527
   9.34301729 12.90917039  1.17256181
   7.36659823  9.24784745  8.06125123
  -0.32671650 -1.52141632  5.68550394
  -2.27531955 -5.16452042 12.55668329
  -2.09475733  5.98317309  5.70825309
  -4.07676807  2.33549042 12.57568590
   7.12344414 -1.53533070  5.73479348
   5.05835753 -5.17951793 12.58140976
   5.23103815  5.98470867  5.71542839
   3.24596768  2.34219388 12.58452025
   3.78023694  2.45431401  1.03314364
   1.61479192 -1.22120470  8.09595489
   1.96494572  9.92826621  1.06990765
  -0.01900120  6.29992453  7.95559196
  11.10917927  2.40680654  1.07671132
   9.16671641 -1.23490106  7.98715325
   9.30522485  9.92146814  1.07202980
   7.31628123  6.27161483  7.95762187
  -0.23403631  1.46822091  5.79378551
  -2.22047262 -2.18778858 12.67538925
  -2.04432008  8.96112495  5.80135050
  -4.02785822  5.31733475 12.68145135
   7.09463333  1.44601001  5.81858577
   5.09534514 -2.19634038 12.69291896
   5.28786297  8.96637568  5.80409246
   3.29149523  5.32535002 12.68099272
   3.62036803 -0.15786710  2.65643439
   1.62156055 -3.88646461  9.64056910
   1.82327842  7.32451087  2.73887724
  -0.15464781  3.69346216  9.62074354
  10.95153037 -0.20494512  2.74302591
   8.98946104 -3.85869444  9.63141751
   9.16077021  7.31296626  2.74431107
   7.18766973  3.66461299  9.63028765
  -0.09188009  4.07429621  4.13388661
  -2.06686332  0.42303819 11.00926703
  -1.95160434 11.55855821  4.13579150
  -3.87777746  7.92712497 11.01718672
   7.22572418  4.05976662  4.14954951
   5.23209260  0.41575982 11.01387567
   5.46339563 11.56715396  4.12720307
   3.45016522  7.93382633 11.01209716
  -1.83275571 -1.96900487  5.84353781
  -3.79619105 -5.61718846 12.70492530
  -3.62092096  5.54360475  5.84259007
  -5.60124082  1.88317314 12.70419419
   5.60129966 -2.02122901  5.90849025
   3.53666475 -5.63782367 12.72334088
   3.69946084  5.55622361  5.84829447
   1.72025941  1.89943591 12.72962394
   5.35597070  5.84552591  1.04282162
   3.38962103  2.19170147  7.90039013
   3.54719570 13.35310511  1.05158586
   1.57251127  9.71876844  7.92068021
  12.68195523  5.83416147  1.02952387
  10.71029777  2.19483285  7.90952147
  10.86908266 13.35497588  1.03416297
   8.89378437  9.68277130  7.91478419
   3.91537850  1.38784097  2.24617046
   1.81809610 -2.27597463  9.26159650
   2.08710057  8.89065790  2.31451854
   0.10652085  5.26061233  9.20009017
  11.22112881  1.35996129  2.31474555
   9.27596339 -2.29019006  9.21687582
   9.42192553  8.87846761  2.31289974
   7.44858795  5.22689318  9.19350511
  -0.35193840  2.50265241  4.55503990
  -2.34039144 -1.14024629 11.43979879
  -2.20436187 10.00127034  4.55564099
  -4.15965333  6.36858404 11.45162343
   6.96616846  2.49123913  4.58244652
   4.97008045 -1.14950998 11.45319553
   5.17746002 10.00729576  4.56018857
   3.17356654  6.37097026 11.44130739
   5.04803565  2.38480394  0.09016966
   3.01136901 -1.28242002  7.12783078
   3.22295520  9.85659097  0.10625449
   1.24216105  6.22618251  6.99520980
  12.37263616  2.32089776  0.12061247
  10.40763028 -1.32783740  7.00754236
  10.56831155  9.83700045  0.11504594
   8.57234026  6.21029821  6.99198470
  -1.47550646  1.53773235  6.77206234
  -3.47509766 -2.11481855 13.64213336
  -3.29169092  9.04145850  6.77415068
  -5.28282808  5.38784068 13.64899337
   5.82199169  1.49186533  6.76750788
   3.83531279 -2.12681885 13.65405651
   4.01514098  9.04928707  6.75102767
   2.02748418  5.40365973 13.63740762
   4.83818635 -1.08894546  2.12224560
   2.87056590 -4.66904517  8.95415216
   3.05407576  6.45903830  2.11396668
   1.07965818  2.82971278  8.97638293
  12.17887731 -1.08566828  2.13165586
  10.22196100 -4.72878443  9.01780833
  10.38966064  6.43871236  2.12530855
   8.41931966  2.78888964  9.01999026
  -1.32347463  4.93478811  4.76183541
  -3.29337137  1.29934761 11.62525833
  -3.14320882 12.45932546  4.76882039
  -5.09912504  8.82349587 11.61741965
   5.98587623  4.92043007  4.77034401
   4.00475286  1.29271688 11.62643349
   4.26173540 12.46223085  4.76914630
   2.22889136  8.82205517 11.62358122
   3.69930207 -0.13754774  4.27227107
   1.74614261 -3.92560701 11.22418298
   1.91109183  7.27597017  4.33819942
  -0.05624963  3.62347932 11.21455180
  11.02669041 -0.25195770  4.34341639
   9.04649912 -3.90341135 11.22780149
   9.24400643  7.26961743  4.34315152
   7.25719810  3.62296257 11.22777906
  -0.17097989  4.11972355  2.53670723
  -2.13853435  0.46631537  9.40889446
  -1.97193150 11.65754994  2.54846096
  -3.95119697  7.96233083  9.41800140
   7.13589755  4.10546485  2.55147445
   5.13656826  0.44790171  9.41052569
   5.36089775 11.62432791  2.53261444
   3.36912976  7.98147737  9.41200895
   3.66357476  3.90429914  1.75836928
   1.71019169  0.27483619  8.62596484
   1.85258228 11.40228521  1.75541868
  -0.13930604  7.78244513  8.62392988
  11.00230566  3.88062135  1.75797889
   9.05567631  0.23737755  8.66276943
   9.19710900 11.39702920  1.75085759
   7.19657017  7.74283515  8.64466148
  -0.11888133 -0.01738623  5.13000794
  -2.12181866 -3.65392139 11.97096270
  -1.92625025  7.49180340  5.12213689
  -3.91682548  3.84680428 11.99761905
   7.21733019 -0.03110435  5.13796697
   5.20234026 -3.66631973 11.99644803
   5.40370582  7.49091135  5.13035169
   3.40397213  3.85092318 12.00063172
   1.31320411  4.53705060  4.73409796
  -0.65551969  0.88033860 11.59787624
  -0.54775643 12.00284631  4.80073084
  -2.46848188  8.38329958 11.61362648
   8.63056417  4.52932023  4.73799056
   6.64369675  0.88311042 11.58880691
   6.87043329 12.02531453  4.72103702
   4.85958612  8.39100911 11.60223190
   2.20576925 -0.63707541  2.11527044
   0.22159278 -4.33564498  9.03891011
   0.41657664  6.85811420  2.15060158
  -1.55373607  3.21523369  9.02738479
   9.54322278 -0.66585380  2.15177659
   7.58719586 -4.31721121  9.01841948
   7.75185928  6.84552207  2.15944512
   5.78469573  3.19437817  9.03018074
   1.17724929  1.76400836  6.55546116
  -0.81855657 -1.88224987 13.44543140
  -0.63938868  9.30785130  6.55045192
  -2.62819782  5.63791188 13.44844552
   8.48306784  1.75890791  6.59932006
   6.49475170 -1.88713042 13.45714776
   6.67401625  9.28675274  6.58828931
   4.68582566  5.63923226 13.45557268
   2.38317775  2.13481177  0.27415979
   0.36750024 -1.56277153  7.18054685
   0.56779268  9.61158506  0.30105002
  -1.41221433  5.96852527  7.18734241
   9.71320737  2.10255386  0.29969395
   7.77138676 -1.54824685  7.21836494
   7.90848583  9.61114666  0.29936824
   5.91532276  5.95384721  7.19303893
   3.92333493 -1.55240710  5.37010375



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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   81615

 maximum and minimum number of plane-waves per node :     81615    81615

 maximum number of plane-waves:     81615
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   28   IZMAX=   29
   IXMIN=  -27   IYMIN=  -28   IZMIN=  -29


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 56; NGY = 60; NGZ = 64


 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.807 (default was   1.338)
       energy cutoff for augmentation   2080.0
 for species   2 augmentation radius   1.405 (default was   1.041)
       energy cutoff for augmentation   2080.0
 for species   3 augmentation radius   1.335 (default was   0.989)
       energy cutoff for augmentation   2080.0
 for species   4 augmentation radius   0.974 (default was   0.722)
       energy cutoff for augmentation   2080.0
 for species   5 augmentation radius   1.364 (default was   1.010)
       energy cutoff for augmentation   2080.0
 Maximum index for augmentation-charges in exchange         1761
  SETUP_FOCK is finished

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

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

     INWAV:  cpu time      4.3122: real time      4.3318
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 57   NGZ = 59
  (NGX  =168   NGY  =180   NGZ  =180)
  gives a total of 184965 points

 initial charge density was supplied:
 number of electron    1123.9999947 magnetization       4.0000012
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          798 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0111: real time      0.0112


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




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


    POTLOK:  cpu time      0.2130: real time      0.2140
    SETDIJ:  cpu time      0.0991: real time      0.0995
    TRIAL :  cpu time     92.9683: real time     93.5556
    CORREC:  cpu time     84.9666: real time     85.4747
    CHARGE:  cpu time      0.2045: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time    178.4671: real time    179.5675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095413E+04  (-0.3753135E-02)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0047383 magnetization       3.3487014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.49612799
  -exchange      EXHF   =      4801.74494357
  -V(xc)+E(xc)   XCENC  =      1967.15466541
  PAW double counting   =    318600.87803798  -317723.40546319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.63751930
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41257741 eV

  energy without entropy =    -2095.41257741  energy(sigma->0) =    -2095.41257741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2106: real time      0.2116
    SETDIJ:  cpu time      0.0997: real time      0.1002
    TRIAL :  cpu time     92.8514: real time     93.4327
    CORREC:  cpu time     85.0225: real time     85.5255
    CHARGE:  cpu time      0.2046: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time    178.4003: real time    179.4894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3753259E-02  (-0.7100522E-03)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0047815 magnetization       3.3485598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.44214789
  -exchange      EXHF   =      4801.73803772
  -V(xc)+E(xc)   XCENC  =      1967.15175006
  PAW double counting   =    318598.80582004  -317721.33783514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.68084157
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41633066 eV

  energy without entropy =    -2095.41633066  energy(sigma->0) =    -2095.41633066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2102: real time      0.2113
    SETDIJ:  cpu time      0.0993: real time      0.0997
    TRIAL :  cpu time     92.7869: real time     93.3232
    CORREC:  cpu time     85.1080: real time     85.5630
    CHARGE:  cpu time      0.2051: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time    178.4106: real time    179.4168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7100312E-03  (-0.1319913E-03)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0048566 magnetization       3.3486502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.51287936
  -exchange      EXHF   =      4801.74463810
  -V(xc)+E(xc)   XCENC  =      1967.15477734
  PAW double counting   =    318596.42688343  -317718.95353840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.62580793
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41704070 eV

  energy without entropy =    -2095.41704070  energy(sigma->0) =    -2095.41704070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2109: real time      0.2120
    SETDIJ:  cpu time      0.0999: real time      0.1004
    TRIAL :  cpu time     92.7946: real time     93.4083
    CORREC:  cpu time     84.9575: real time     85.4585
    CHARGE:  cpu time      0.2033: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    178.2673: real time    179.3971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1319910E-03  (-0.3194396E-04)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0047950 magnetization       3.3486857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.49005832
  -exchange      EXHF   =      4801.74244490
  -V(xc)+E(xc)   XCENC  =      1967.15385094
  PAW double counting   =    318594.20409760  -317716.73349556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.64289835
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41717269 eV

  energy without entropy =    -2095.41717269  energy(sigma->0) =    -2095.41717269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2106: real time      0.2118
    SETDIJ:  cpu time      0.0997: real time      0.1001
    TRIAL :  cpu time     92.8449: real time     93.4228
    CORREC:  cpu time     87.1960: real time     87.6977
    CHARGE:  cpu time      0.2050: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time    180.5573: real time    181.6629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3194092E-04  (-0.1111367E-04)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0047702 magnetization       3.3486788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.48414858
  -exchange      EXHF   =      4801.74193863
  -V(xc)+E(xc)   XCENC  =      1967.15360630
  PAW double counting   =    318594.56785867  -317717.09731412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.64803163
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41720463 eV

  energy without entropy =    -2095.41720463  energy(sigma->0) =    -2095.41720463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2099: real time      0.2110
    SETDIJ:  cpu time      0.0996: real time      0.1000
    TRIAL :  cpu time     92.4872: real time     93.8753
    CORREC:  cpu time     85.0200: real time     85.5450
    CHARGE:  cpu time      0.2099: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time    178.0277: real time    179.9514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111402E-04  (-0.5016766E-05)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0047931 magnetization       3.3486798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.48769167
  -exchange      EXHF   =      4801.74235631
  -V(xc)+E(xc)   XCENC  =      1967.15377800
  PAW double counting   =    318595.77134354  -317718.30010967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.64577836
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41721574 eV

  energy without entropy =    -2095.41721574  energy(sigma->0) =    -2095.41721574
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2101: real time      0.2111
    SETDIJ:  cpu time      0.0992: real time      0.0996
    TRIAL :  cpu time     92.7578: real time     93.3462
    CORREC:  cpu time     84.8857: real time     85.4173
    CHARGE:  cpu time      0.2049: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time    178.1699: real time    179.2954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5020394E-05  (-0.2535136E-05)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0047962 magnetization       3.3486803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.48956753
  -exchange      EXHF   =      4801.74251332
  -V(xc)+E(xc)   XCENC  =      1967.15386255
  PAW double counting   =    318596.44540736  -317718.97440959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.64391298
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41722076 eV

  energy without entropy =    -2095.41722076  energy(sigma->0) =    -2095.41722076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2107: real time      0.2119
    SETDIJ:  cpu time      0.0989: real time      0.0994
    TRIAL :  cpu time     92.9537: real time     93.5240
    CORREC:  cpu time     84.9871: real time     85.4874
    CHARGE:  cpu time      0.2042: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    178.4664: real time    179.5425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2536395E-05  (-0.1064871E-05)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0047786 magnetization       3.3486767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.48791252
  -exchange      EXHF   =      4801.74235888
  -V(xc)+E(xc)   XCENC  =      1967.15380631
  PAW double counting   =    318596.28091120  -317718.81010583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.64516745
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41722330 eV

  energy without entropy =    -2095.41722330  energy(sigma->0) =    -2095.41722330
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2103: real time      0.2114
    SETDIJ:  cpu time      0.0995: real time      0.0999
    TRIAL :  cpu time     92.8594: real time     93.4362
    CORREC:  cpu time     84.9580: real time     85.4562
    CHARGE:  cpu time      0.2045: real time      0.2055
    --------------------------------------------
      LOOP:  cpu time    178.3429: real time    179.4225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064864E-05  (-0.4200424E-06)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0047769 magnetization       3.3486750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.48578477
  -exchange      EXHF   =      4801.74217675
  -V(xc)+E(xc)   XCENC  =      1967.15373004
  PAW double counting   =    318595.93461395  -317718.46362206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.64722438
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41722436 eV

  energy without entropy =    -2095.41722436  energy(sigma->0) =    -2095.41722436
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2100: real time      0.2111
    SETDIJ:  cpu time      0.0996: real time      0.1000
    TRIAL :  cpu time     92.7626: real time     93.3387
    CORREC:  cpu time     84.9837: real time     85.4672
    EDDIAG:  cpu time     84.2692: real time     84.7502
    CHARGE:  cpu time      0.2888: real time      0.2902
    --------------------------------------------
      LOOP:  cpu time    262.6151: real time    264.1611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4201929E-06  (-0.1574240E-06)
 number of electron    1123.9999946 magnetization       4.0000012
 augmentation part      142.0047825 magnetization       3.3486733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42407.42883298
  -Hartree energ DENC   =    -27095.48576915
  -exchange      EXHF   =      4801.74212534
  -V(xc)+E(xc)   XCENC  =      1967.15372527
  PAW double counting   =    318595.83767411  -317718.36665004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10853.64722562
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.41722478 eV

  energy without entropy =    -2095.41722478  energy(sigma->0) =    -2095.41722478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9477


 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  -5.2717       2  -5.2088       3  -5.2446       4  -5.1015       5  -5.1374
       6  -5.1211       7  -5.1372       8  -5.0942       9  -5.1321      10  -5.2703
      11  -5.1378      12  -5.0847      13  -5.1573      14  -5.3972      15  -5.1023
      16  -5.1587      17 -70.7095      18 -70.7459      19 -70.7064      20 -70.7516
      21 -70.6926      22 -70.6862      23 -70.6837      24 -70.7000      25 -70.7421
      26 -70.8220      27 -70.7672      28 -70.7265      29 -70.8232      30 -70.7154
      31 -70.8252      32 -81.9886      33 -82.4043      34 -82.0218      35 -82.1207
      36 -81.9418      37 -81.9905      38 -81.9374      39 -81.9960      40 -82.3611
      41 -81.9623      42 -81.9618      43 -81.9316      44 -82.1495      45 -81.9783
      46 -81.9887      47 -81.9358      48 -81.9671      49 -83.3303      50 -81.9388
      51 -81.9903      52 -81.9414      53 -82.0167      54 -81.9118      55 -81.9425
      56 -82.1287      57 -81.9686      58 -82.0590      59 -81.9434      60 -82.0453
      61 -81.9815      62 -82.0008      63 -81.9223      64 -81.8835      65 -81.9178
      66 -81.6144      67 -81.6978      68 -81.6066      69 -81.6956      70 -81.5766
      71 -81.6078      72 -81.6444      73 -81.6055      74 -82.0129      75 -81.6201
      76 -81.6443      77 -81.6574      78 -81.6593      79 -81.6099      80 -63.5812
      81 -63.3866      82 -63.3734      83 -63.3582      84 -64.0136      85 -63.4227
      86 -63.4258      87 -63.3689      88 -63.4263      89 -63.6621      90 -63.4164
      91 -63.5147      92 -63.3734      93 -63.4068      94 -63.4013      95 -63.4410
      96 -64.3842      97 -65.0641      98 -64.2108      99 -64.2598     100 -64.2071
     101 -64.3284     102 -64.1751     103 -64.2084     104 -64.3092     105 -64.2251
     106 -64.4470     107 -64.2069     108 -64.2772     109 -64.2692     110 -64.2746
     111 -64.2010     112 -63.3406     113 -67.3026     114 -63.2835     115 -63.3238
     116 -63.2967     117 -63.3881     118 -63.2628     119 -63.2825     120 -63.4058
     121 -63.3011     122 -63.3710     123 -63.3166     124 -63.4077     125 -63.3250
     126 -63.3768     127 -63.2724     128 -64.3143     129 -64.3520     130 -64.1302
     131 -64.3643     132 -64.0863     133 -64.1871     134 -64.0750     135 -64.1126
     136 -64.1166     137 -64.0847     138 -64.4944     139 -64.1097     140 -64.1485
     141 -64.1121     142 -64.2469     143 -64.1083     144 -63.9005     145 -63.2487
     146 -63.1104     147 -63.1089     148 -63.1006     149 -63.1053     150 -63.0469
     151 -63.0459     152 -63.0855     153 -63.0965     154 -63.3553     155 -63.0922
     156 -63.0978     157 -63.1846     158 -63.1090     159 -63.1093     160 -64.1712
     161 -65.2636     162 -64.1307     163 -64.1758     164 -64.0874     165 -64.1731
     166 -64.0716     167 -64.1204     168 -64.3967     169 -64.1279     170 -64.1460
     171 -64.0819     172 -64.2683     173 -64.1521     174 -64.1352     175 -64.0763
     176 -63.1111     177 -63.0688     178 -64.0632     179 -63.1058     180 -63.0776
     181 -63.0714     182 -63.1231     183 -63.0545     184 -63.2894     185 -63.2778
     186 -63.0614     187 -63.1065     188 -63.0575     189 -63.2064     190 -63.0395
     191 -63.1250     192 -64.4802     193 -64.2322     194 -64.2981     195 -64.2132
     196 -64.2461     197 -64.1867     198 -64.2378     199 -64.1548     200 -64.2253
     201 -65.1525     202 -64.1593     203 -64.1870     204 -64.1978     205 -64.3522
     206 -64.1559     207 -64.2014     208 -42.8985



 E-fermi :  -1.4152     XC(G=0):  -6.3550     alpha+bet : -9.1563

 Fermi energy:        -1.4152119541

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3475      1.00000
      2     -23.7278      1.00000
      3     -23.6828      1.00000
      4     -23.6532      1.00000
      5     -23.6100      1.00000
      6     -23.5945      1.00000
      7     -23.5795      1.00000
      8     -23.5541      1.00000
      9     -23.5149      1.00000
     10     -23.4645      1.00000
     11     -23.3168      1.00000
     12     -23.2870      1.00000
     13     -23.2453      1.00000
     14     -23.2327      1.00000
     15     -23.2026      1.00000
     16     -23.1908      1.00000
     17     -23.1499      1.00000
     18     -23.1433      1.00000
     19     -23.0804      1.00000
     20     -22.9949      1.00000
     21     -22.9818      1.00000
     22     -22.9626      1.00000
     23     -22.9367      1.00000
     24     -22.9242      1.00000
     25     -22.9106      1.00000
     26     -22.8950      1.00000
     27     -22.8936      1.00000
     28     -22.8689      1.00000
     29     -22.8458      1.00000
     30     -22.6460      1.00000
     31     -22.5659      1.00000
     32     -22.5429      1.00000
     33     -22.4932      1.00000
     34     -22.4711      1.00000
     35     -22.4601      1.00000
     36     -22.3740      1.00000
     37     -22.3266      1.00000
     38     -22.3063      1.00000
     39     -22.2793      1.00000
     40     -22.2726      1.00000
     41     -22.2663      1.00000
     42     -22.2574      1.00000
     43     -22.2488      1.00000
     44     -22.2358      1.00000
     45     -22.2148      1.00000
     46     -22.1817      1.00000
     47     -22.1083      1.00000
     48     -21.9444      1.00000
     49     -21.8764      1.00000
     50     -21.8536      1.00000
     51     -21.8412      1.00000
     52     -21.8398      1.00000
     53     -21.8007      1.00000
     54     -21.7977      1.00000
     55     -21.7875      1.00000
     56     -21.7771      1.00000
     57     -21.7694      1.00000
     58     -21.7544      1.00000
     59     -21.7514      1.00000
     60     -21.7508      1.00000
     61     -21.7441      1.00000
     62     -21.7345      1.00000
     63     -21.7290      1.00000
     64     -21.7163      1.00000
     65     -21.7100      1.00000
     66     -21.7033      1.00000
     67     -21.6423      1.00000
     68     -21.6370      1.00000
     69     -21.6148      1.00000
     70     -21.5289      1.00000
     71     -21.5012      1.00000
     72     -21.4698      1.00000
     73     -21.4378      1.00000
     74     -21.4216      1.00000
     75     -21.3974      1.00000
     76     -21.3865      1.00000
     77     -21.3568      1.00000
     78     -21.3304      1.00000
     79     -21.3275      1.00000
     80     -21.3245      1.00000
     81     -21.3095      1.00000
     82     -21.2792      1.00000
     83     -21.2672      1.00000
     84     -21.1921      1.00000
     85     -21.1529      1.00000
     86     -21.1356      1.00000
     87     -21.1118      1.00000
     88     -21.0782      1.00000
     89     -21.0639      1.00000
     90     -21.0487      1.00000
     91     -21.0332      1.00000
     92     -21.0219      1.00000
     93     -21.0134      1.00000
     94     -21.0064      1.00000
     95     -20.9984      1.00000
     96     -20.9826      1.00000
     97     -20.9749      1.00000
     98     -20.9485      1.00000
     99     -20.9432      1.00000
    100     -20.9351      1.00000
    101     -20.9306      1.00000
    102     -20.9242      1.00000
    103     -20.9176      1.00000
    104     -20.9137      1.00000
    105     -20.9086      1.00000
    106     -20.8933      1.00000
    107     -20.8853      1.00000
    108     -20.8819      1.00000
    109     -20.8740      1.00000
    110     -20.8656      1.00000
    111     -20.8583      1.00000
    112     -20.8508      1.00000
    113     -20.8340      1.00000
    114     -20.8188      1.00000
    115     -20.8164      1.00000
    116     -20.7197      1.00000
    117     -20.7053      1.00000
    118     -20.6918      1.00000
    119     -20.6848      1.00000
    120     -20.6797      1.00000
    121     -20.6602      1.00000
    122     -20.5813      1.00000
    123     -20.5325      1.00000
    124     -20.5189      1.00000
    125     -20.5182      1.00000
    126     -20.5128      1.00000
    127     -20.5098      1.00000
    128     -20.4839      1.00000
    129     -13.7016      1.00000
    130     -13.6376      1.00000
    131     -13.6037      1.00000
    132     -13.5594      1.00000
    133     -13.5448      1.00000
    134     -13.5237      1.00000
    135     -13.5204      1.00000
    136     -13.5168      1.00000
    137     -13.4945      1.00000
    138     -13.4935      1.00000
    139     -13.4815      1.00000
    140     -13.4779      1.00000
    141     -13.4708      1.00000
    142     -13.4695      1.00000
    143     -13.4427      1.00000
    144     -13.4416      1.00000
    145     -13.4267      1.00000
    146     -13.4175      1.00000
    147     -13.4160      1.00000
    148     -13.4154      1.00000
    149     -13.4121      1.00000
    150     -13.4101      1.00000
    151     -13.4077      1.00000
    152     -13.4034      1.00000
    153     -13.3916      1.00000
    154     -13.3903      1.00000
    155     -13.3902      1.00000
    156     -13.3869      1.00000
    157     -13.3817      1.00000
    158     -13.3816      1.00000
    159     -13.3752      1.00000
    160     -13.3728      1.00000
    161     -13.3654      1.00000
    162     -13.3632      1.00000
    163     -13.3575      1.00000
    164     -13.3566      1.00000
    165     -13.3560      1.00000
    166     -13.3459      1.00000
    167     -13.3457      1.00000
    168     -13.3412      1.00000
    169     -13.3393      1.00000
    170     -13.3385      1.00000
    171     -13.3364      1.00000
    172     -13.3237      1.00000
    173     -13.3089      1.00000
    174     -13.3065      1.00000
    175     -13.2965      1.00000
    176     -13.2900      1.00000
    177     -11.8650      1.00000
    178     -11.4754      1.00000
    179     -11.3995      1.00000
    180     -11.2814      1.00000
    181     -11.1481      1.00000
    182     -10.9903      1.00000
    183     -10.9089      1.00000
    184     -10.8713      1.00000
    185     -10.8555      1.00000
    186     -10.7472      1.00000
    187     -10.7336      1.00000
    188     -10.6753      1.00000
    189     -10.6378      1.00000
    190     -10.5963      1.00000
    191     -10.5654      1.00000
    192     -10.4595      1.00000
    193     -10.3569      1.00000
    194     -10.2185      1.00000
    195     -10.1709      1.00000
    196     -10.1059      1.00000
    197     -10.0975      1.00000
    198     -10.0182      1.00000
    199     -10.0077      1.00000
    200      -9.9414      1.00000
    201      -9.8655      1.00000
    202      -9.8441      1.00000
    203      -9.8135      1.00000
    204      -9.7480      1.00000
    205      -9.6994      1.00000
    206      -9.6353      1.00000
    207      -9.4741      1.00000
    208      -9.3337      1.00000
    209      -9.2539      1.00000
    210      -9.1738      1.00000
    211      -9.0984      1.00000
    212      -8.9870      1.00000
    213      -8.9404      1.00000
    214      -8.8886      1.00000
    215      -8.8547      1.00000
    216      -8.8235      1.00000
    217      -8.8138      1.00000
    218      -8.7926      1.00000
    219      -8.7441      1.00000
    220      -8.7419      1.00000
    221      -8.6332      1.00000
    222      -8.5680      1.00000
    223      -8.5506      1.00000
    224      -8.4384      1.00000
    225      -8.3603      1.00000
    226      -8.2980      1.00000
    227      -8.2110      1.00000
    228      -8.1556      1.00000
    229      -8.1133      1.00000
    230      -8.0526      1.00000
    231      -8.0161      1.00000
    232      -7.9697      1.00000
    233      -7.9635      1.00000
    234      -7.9325      1.00000
    235      -7.9195      1.00000
    236      -7.9032      1.00000
    237      -7.8861      1.00000
    238      -7.8771      1.00000
    239      -7.8562      1.00000
    240      -7.8272      1.00000
    241      -7.8120      1.00000
    242      -7.7910      1.00000
    243      -7.7617      1.00000
    244      -7.7438      1.00000
    245      -7.7089      1.00000
    246      -7.7004      1.00000
    247      -7.6662      1.00000
    248      -7.6523      1.00000
    249      -7.6418      1.00000
    250      -7.5674      1.00000
    251      -7.5243      1.00000
    252      -7.5179      1.00000
    253      -7.5041      1.00000
    254      -7.4616      1.00000
    255      -7.4473      1.00000
    256      -7.4367      1.00000
    257      -7.3903      1.00000
    258      -7.3571      1.00000
    259      -7.3209      1.00000
    260      -7.2911      1.00000
    261      -7.2641      1.00000
    262      -6.9010      1.00000
    263      -6.8483      1.00000
    264      -6.8016      1.00000
    265      -6.7912      1.00000
    266      -6.7899      1.00000
    267      -6.7591      1.00000
    268      -6.7481      1.00000
    269      -6.7051      1.00000
    270      -6.6974      1.00000
    271      -6.6846      1.00000
    272      -6.6795      1.00000
    273      -6.6667      1.00000
    274      -6.6412      1.00000
    275      -6.6058      1.00000
    276      -6.5697      1.00000
    277      -6.5661      1.00000
    278      -6.5428      1.00000
    279      -6.5286      1.00000
    280      -6.5120      1.00000
    281      -6.5031      1.00000
    282      -6.4773      1.00000
    283      -6.4448      1.00000
    284      -6.4323      1.00000
    285      -6.4151      1.00000
    286      -6.3872      1.00000
    287      -6.3706      1.00000
    288      -6.3562      1.00000
    289      -6.3324      1.00000
    290      -6.3232      1.00000
    291      -6.3066      1.00000
    292      -6.2977      1.00000
    293      -6.2514      1.00000
    294      -6.2253      1.00000
    295      -6.2174      1.00000
    296      -6.2086      1.00000
    297      -6.1819      1.00000
    298      -6.1722      1.00000
    299      -6.1644      1.00000
    300      -6.1259      1.00000
    301      -6.1200      1.00000
    302      -6.0867      1.00000
    303      -6.0684      1.00000
    304      -6.0596      1.00000
    305      -6.0374      1.00000
    306      -6.0306      1.00000
    307      -6.0007      1.00000
    308      -5.9849      1.00000
    309      -5.9313      1.00000
    310      -5.8888      1.00000
    311      -5.8335      1.00000
    312      -5.7886      1.00000
    313      -5.7505      1.00000
    314      -5.7244      1.00000
    315      -5.7092      1.00000
    316      -5.7003      1.00000
    317      -5.6585      1.00000
    318      -5.6055      1.00000
    319      -5.5736      1.00000
    320      -5.5507      1.00000
    321      -5.4481      1.00000
    322      -5.4063      1.00000
    323      -5.3890      1.00000
    324      -5.3660      1.00000
    325      -5.3368      1.00000
    326      -5.3241      1.00000
    327      -5.3129      1.00000
    328      -5.3039      1.00000
    329      -5.2842      1.00000
    330      -5.2672      1.00000
    331      -5.2529      1.00000
    332      -5.2450      1.00000
    333      -5.2079      1.00000
    334      -5.1932      1.00000
    335      -5.1617      1.00000
    336      -5.1344      1.00000
    337      -5.1153      1.00000
    338      -5.0877      1.00000
    339      -5.0643      1.00000
    340      -5.0403      1.00000
    341      -5.0220      1.00000
    342      -4.9894      1.00000
    343      -4.9725      1.00000
    344      -4.9443      1.00000
    345      -4.9394      1.00000
    346      -4.9245      1.00000
    347      -4.9160      1.00000
    348      -4.8990      1.00000
    349      -4.8808      1.00000
    350      -4.8622      1.00000
    351      -4.8435      1.00000
    352      -4.8281      1.00000
    353      -4.7966      1.00000
    354      -4.7952      1.00000
    355      -4.7815      1.00000
    356      -4.7766      1.00000
    357      -4.7628      1.00000
    358      -4.7488      1.00000
    359      -4.7312      1.00000
    360      -4.7138      1.00000
    361      -4.7057      1.00000
    362      -4.6889      1.00000
    363      -4.6735      1.00000
    364      -4.6534      1.00000
    365      -4.6402      1.00000
    366      -4.6313      1.00000
    367      -4.6224      1.00000
    368      -4.6163      1.00000
    369      -4.5958      1.00000
    370      -4.5706      1.00000
    371      -4.5666      1.00000
    372      -4.5611      1.00000
    373      -4.5388      1.00000
    374      -4.5293      1.00000
    375      -4.5048      1.00000
    376      -4.4998      1.00000
    377      -4.4753      1.00000
    378      -4.4634      1.00000
    379      -4.4486      1.00000
    380      -4.4420      1.00000
    381      -4.4302      1.00000
    382      -4.4167      1.00000
    383      -4.4007      1.00000
    384      -4.3924      1.00000
    385      -4.3888      1.00000
    386      -4.3798      1.00000
    387      -4.3735      1.00000
    388      -4.3493      1.00000
    389      -4.3376      1.00000
    390      -4.3240      1.00000
    391      -4.3214      1.00000
    392      -4.2997      1.00000
    393      -4.2902      1.00000
    394      -4.2721      1.00000
    395      -4.2651      1.00000
    396      -4.2290      1.00000
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    768      12.3034      0.00000
 Fermi energy:        -1.4152119541

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0293      1.00000
      2     -23.9292      1.00000
      3     -23.7157      1.00000
      4     -23.6769      1.00000
      5     -23.6556      1.00000
      6     -23.6132      1.00000
      7     -23.6060      1.00000
      8     -23.5501      1.00000
      9     -23.5228      1.00000
     10     -23.5136      1.00000
     11     -23.4644      1.00000
     12     -23.2968      1.00000
     13     -23.2831      1.00000
     14     -23.2371      1.00000
     15     -23.2311      1.00000
     16     -23.2019      1.00000
     17     -23.1892      1.00000
     18     -23.1503      1.00000
     19     -23.1390      1.00000
     20     -23.0518      1.00000
     21     -22.9890      1.00000
     22     -22.9719      1.00000
     23     -22.9561      1.00000
     24     -22.9303      1.00000
     25     -22.9232      1.00000
     26     -22.9107      1.00000
     27     -22.8939      1.00000
     28     -22.8928      1.00000
     29     -22.8689      1.00000
     30     -22.8458      1.00000
     31     -22.6511      1.00000
     32     -22.5534      1.00000
     33     -22.5281      1.00000
     34     -22.4866      1.00000
     35     -22.4600      1.00000
     36     -22.4127      1.00000
     37     -22.3707      1.00000
     38     -22.3170      1.00000
     39     -22.3032      1.00000
     40     -22.2740      1.00000
     41     -22.2636      1.00000
     42     -22.2629      1.00000
     43     -22.2524      1.00000
     44     -22.2436      1.00000
     45     -22.2149      1.00000
     46     -22.1817      1.00000
     47     -22.1089      1.00000
     48     -21.9407      1.00000
     49     -21.8731      1.00000
     50     -21.8510      1.00000
     51     -21.8410      1.00000
     52     -21.8363      1.00000
     53     -21.7976      1.00000
     54     -21.7890      1.00000
     55     -21.7874      1.00000
     56     -21.7723      1.00000
     57     -21.7545      1.00000
     58     -21.7518      1.00000
     59     -21.7509      1.00000
     60     -21.7447      1.00000
     61     -21.7344      1.00000
     62     -21.7293      1.00000
     63     -21.7165      1.00000
     64     -21.7113      1.00000
     65     -21.7066      1.00000
     66     -21.7031      1.00000
     67     -21.5489      1.00000
     68     -21.5304      1.00000
     69     -21.5060      1.00000
     70     -21.4732      1.00000
     71     -21.4418      1.00000
     72     -21.4185      1.00000
     73     -21.3933      1.00000
     74     -21.3595      1.00000
     75     -21.3462      1.00000
     76     -21.3369      1.00000
     77     -21.3253      1.00000
     78     -21.3169      1.00000
     79     -21.3086      1.00000
     80     -21.2809      1.00000
     81     -21.2701      1.00000
     82     -21.2562      1.00000
     83     -21.1964      1.00000
     84     -21.1644      1.00000
     85     -21.1368      1.00000
     86     -21.1255      1.00000
     87     -21.0835      1.00000
     88     -21.0761      1.00000
     89     -21.0610      1.00000
     90     -21.0471      1.00000
     91     -21.0303      1.00000
     92     -21.0192      1.00000
     93     -21.0093      1.00000
     94     -21.0005      1.00000
     95     -20.9807      1.00000
     96     -20.9758      1.00000
     97     -20.9712      1.00000
     98     -20.9484      1.00000
     99     -20.9408      1.00000
    100     -20.9316      1.00000
    101     -20.9277      1.00000
    102     -20.9194      1.00000
    103     -20.9138      1.00000
    104     -20.9065      1.00000
    105     -20.8949      1.00000
    106     -20.8924      1.00000
    107     -20.8852      1.00000
    108     -20.8774      1.00000
    109     -20.8701      1.00000
    110     -20.8583      1.00000
    111     -20.8523      1.00000
    112     -20.8344      1.00000
    113     -20.8193      1.00000
    114     -20.8185      1.00000
    115     -20.7959      1.00000
    116     -20.7197      1.00000
    117     -20.7050      1.00000
    118     -20.6923      1.00000
    119     -20.6850      1.00000
    120     -20.6798      1.00000
    121     -20.6602      1.00000
    122     -20.5813      1.00000
    123     -20.5325      1.00000
    124     -20.5194      1.00000
    125     -20.5188      1.00000
    126     -20.5128      1.00000
    127     -20.5099      1.00000
    128     -20.4839      1.00000
    129     -13.7011      1.00000
    130     -13.6366      1.00000
    131     -13.6034      1.00000
    132     -13.5594      1.00000
    133     -13.5438      1.00000
    134     -13.5235      1.00000
    135     -13.5205      1.00000
    136     -13.5168      1.00000
    137     -13.4945      1.00000
    138     -13.4935      1.00000
    139     -13.4797      1.00000
    140     -13.4778      1.00000
    141     -13.4707      1.00000
    142     -13.4689      1.00000
    143     -13.4427      1.00000
    144     -13.4416      1.00000
    145     -13.4267      1.00000
    146     -13.4175      1.00000
    147     -13.4160      1.00000
    148     -13.4154      1.00000
    149     -13.4121      1.00000
    150     -13.4101      1.00000
    151     -13.4077      1.00000
    152     -13.4034      1.00000
    153     -13.3916      1.00000
    154     -13.3903      1.00000
    155     -13.3902      1.00000
    156     -13.3869      1.00000
    157     -13.3817      1.00000
    158     -13.3816      1.00000
    159     -13.3752      1.00000
    160     -13.3728      1.00000
    161     -13.3654      1.00000
    162     -13.3632      1.00000
    163     -13.3575      1.00000
    164     -13.3566      1.00000
    165     -13.3560      1.00000
    166     -13.3459      1.00000
    167     -13.3457      1.00000
    168     -13.3412      1.00000
    169     -13.3393      1.00000
    170     -13.3385      1.00000
    171     -13.3364      1.00000
    172     -13.3237      1.00000
    173     -13.3089      1.00000
    174     -13.3065      1.00000
    175     -13.2965      1.00000
    176     -13.2900      1.00000
    177     -11.8762      1.00000
    178     -11.4516      1.00000
    179     -11.3766      1.00000
    180     -11.2726      1.00000
    181     -11.1160      1.00000
    182     -10.9567      1.00000
    183     -10.8852      1.00000
    184     -10.8705      1.00000
    185     -10.8288      1.00000
    186     -10.7392      1.00000
    187     -10.6808      1.00000
    188     -10.6520      1.00000
    189     -10.6187      1.00000
    190     -10.5954      1.00000
    191     -10.5416      1.00000
    192     -10.4413      1.00000
    193     -10.2638      1.00000
    194     -10.1688      1.00000
    195     -10.1301      1.00000
    196     -10.1012      1.00000
    197     -10.0396      1.00000
    198     -10.0042      1.00000
    199      -9.9423      1.00000
    200      -9.8766      1.00000
    201      -9.8601      1.00000
    202      -9.8069      1.00000
    203      -9.7470      1.00000
    204      -9.6962      1.00000
    205      -9.3582      1.00000
    206      -9.2373      1.00000
    207      -9.1195      1.00000
    208      -9.0038      1.00000
    209      -8.9476      1.00000
    210      -8.9161      1.00000
    211      -8.8840      1.00000
    212      -8.8278      1.00000
    213      -8.8098      1.00000
    214      -8.7762      1.00000
    215      -8.7697      1.00000
    216      -8.6953      1.00000
    217      -8.6734      1.00000
    218      -8.5863      1.00000
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--------------------------------------------------------------------------------------------------------


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

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

 pseudopotential strength for first ion, spin component:           1
-14.288   0.001  -0.014 -13.318   0.001  -0.013  -0.001   0.002
  0.001 -14.309  -0.003   0.001 -13.337  -0.002  -0.001   0.001
 -0.014  -0.003 -14.313  -0.013  -0.002 -13.341   0.001  -0.001
-13.318   0.001  -0.013 -12.412   0.001  -0.012  -0.001   0.002
  0.001 -13.337  -0.002   0.001 -12.429  -0.002  -0.001   0.001
 -0.013  -0.002 -13.341  -0.012  -0.002 -12.433   0.001  -0.001
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.001  -0.001   0.002   0.001  -0.001  -3.606  13.706
 -0.002   0.000   0.004  -0.002   0.000   0.003   0.003  -0.007
  0.002   0.002   0.000   0.001   0.001   0.000  -0.000   0.000
 -0.002   0.002   0.002  -0.002   0.001   0.002   0.001  -0.002
  0.000  -0.001   0.003   0.000  -0.001   0.003   0.000  -0.001
 -0.001   0.001  -0.003  -0.001   0.001  -0.002   0.002  -0.006
 pseudopotential strength for first ion, spin component:           2
-14.288   0.001  -0.014 -13.318   0.001  -0.013  -0.001   0.002
  0.001 -14.309  -0.003   0.001 -13.337  -0.002  -0.001   0.001
 -0.014  -0.003 -14.313  -0.013  -0.002 -13.341   0.001  -0.001
-13.318   0.001  -0.013 -12.412   0.001  -0.012  -0.001   0.001
  0.001 -13.337  -0.002   0.001 -12.429  -0.002  -0.001   0.001
 -0.013  -0.002 -13.341  -0.012  -0.002 -12.433   0.001  -0.001
 -0.001  -0.001   0.001  -0.001  -0.001   0.001   0.964  -3.606
  0.002   0.001  -0.001   0.001   0.001  -0.001  -3.606  13.706
 -0.002   0.000   0.004  -0.002   0.000   0.003   0.003  -0.007
  0.002   0.002   0.000   0.001   0.001   0.000  -0.000   0.000
 -0.002   0.002   0.002  -0.002   0.001   0.002   0.001  -0.002
  0.000  -0.001   0.003   0.000  -0.001   0.003   0.000  -0.001
 -0.001   0.001  -0.003  -0.001   0.001  -0.002   0.002  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.818   0.110  -0.141  -0.826  -0.112   0.129  -0.037   0.000   0.009  -0.006   0.026  -0.003   0.000
  0.110   2.539  -0.011  -0.112  -0.563   0.008  -0.028   0.000  -0.003   0.018   0.002  -0.002  -0.002
 -0.141  -0.011   2.496   0.130   0.008  -0.525   0.030  -0.000  -0.030  -0.003  -0.011  -0.015   0.008
 -0.826  -0.112   0.130   0.844   0.114  -0.116   0.041   0.002  -0.007   0.005  -0.023   0.002   0.000
 -0.112  -0.563   0.008   0.114   0.599  -0.004   0.031   0.001   0.002  -0.018  -0.002   0.002   0.001
  0.129   0.008  -0.525  -0.116  -0.004   0.566  -0.033  -0.002   0.025   0.002   0.009   0.012  -0.005
 -0.037  -0.028   0.030   0.041   0.031  -0.033   0.230   0.012  -0.009   0.009  -0.005  -0.000  -0.011
  0.000   0.000  -0.000   0.002   0.001  -0.002   0.012   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003  -0.030  -0.007   0.002   0.025  -0.009  -0.000   0.008   0.000   0.001  -0.002  -0.001
 -0.006   0.018  -0.003   0.005  -0.018   0.002   0.009   0.001   0.000   0.007  -0.000  -0.001  -0.004
  0.026   0.002  -0.011  -0.023  -0.002   0.009  -0.005  -0.000   0.001  -0.000   0.009  -0.001   0.001
 -0.003  -0.002  -0.015   0.002   0.002   0.012  -0.000  -0.000  -0.002  -0.001  -0.001   0.004  -0.000
  0.000  -0.002   0.008   0.000   0.001  -0.005  -0.011  -0.001  -0.001  -0.004   0.001  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.002   0.000  -0.007  -0.002  -0.000   0.002   0.000   0.000   0.001  -0.001   0.000  -0.001
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.002  -0.000   0.007   0.002   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -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
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.035   6.040   0.034   6.109
    3        0.034   6.037   0.033   6.105
    4        0.034   6.035   0.032   6.100
    5        0.032   6.032   0.031   6.095
    6        0.033   6.034   0.031   6.099
    7        0.034   6.035   0.032   6.101
    8        0.033   6.033   0.031   6.097
    9        0.034   6.035   0.032   6.100
   10        0.032   6.032   0.031   6.095
   11        0.033   6.033   0.031   6.097
   12        0.033   6.034   0.031   6.098
   13        0.033   6.033   0.031   6.098
   14        0.035   6.038   0.033   6.106
   15        0.033   6.034   0.032   6.099
   16        0.033   6.034   0.031   6.098
   17        0.426   0.473   0.000   0.899
   18        0.423   0.467   0.000   0.889
   19        0.423   0.467   0.000   0.889
   20        0.425   0.471   0.000   0.896
   21        0.424   0.469   0.000   0.892
   22        0.423   0.468   0.000   0.890
   23        0.423   0.467   0.000   0.889
   24        0.423   0.467   0.000   0.890
   25        0.423   0.468   0.000   0.891
   26        0.422   0.468   0.000   0.890
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.889
   29        0.424   0.469   0.000   0.893
   30        0.422   0.466   0.000   0.889
   31        0.422   0.465   0.000   0.887
   32        0.664   1.027   0.000   1.691
   33        0.663   1.027   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.020   0.000   1.682
   36        0.663   1.024   0.000   1.687
   37        0.663   1.025   0.000   1.688
   38        0.663   1.025   0.000   1.688
   39        0.664   1.027   0.000   1.691
   40        0.664   1.030   0.000   1.694
   41        0.664   1.026   0.000   1.690
   42        0.663   1.025   0.000   1.688
   43        0.663   1.024   0.000   1.687
   44        0.668   1.033   0.000   1.701
   45        0.664   1.025   0.000   1.688
   46        0.664   1.025   0.000   1.688
   47        0.664   1.025   0.000   1.688
   48        0.669   1.036   0.000   1.705
   49        0.672   1.043   0.000   1.715
   50        0.665   1.026   0.000   1.691
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.668   1.033   0.000   1.701
   54        0.665   1.026   0.000   1.691
   55        0.665   1.027   0.000   1.692
   56        0.665   1.028   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.691
   59        0.665   1.027   0.000   1.692
   60        0.665   1.025   0.000   1.690
   61        0.665   1.025   0.000   1.690
   62        0.665   1.026   0.000   1.692
   63        0.665   1.025   0.000   1.690
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.024   0.000   1.690
   68        0.666   1.025   0.000   1.691
   69        0.667   1.026   0.000   1.693
   70        0.666   1.025   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.666   1.025   0.000   1.691
   73        0.667   1.025   0.000   1.692
   74        0.668   1.029   0.000   1.697
   75        0.666   1.025   0.000   1.692
   76        0.666   1.024   0.000   1.690
   77        0.666   1.023   0.000   1.689
   78        0.668   1.028   0.000   1.696
   79        0.667   1.025   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.557   3.698   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.556   3.697   0.000   5.253
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.557   3.697   0.000   5.253
   91        1.556   3.694   0.000   5.250
   92        1.556   3.697   0.000   5.254
   93        1.557   3.698   0.000   5.255
   94        1.557   3.699   0.000   5.255
   95        1.557   3.699   0.000   5.256
   96        1.559   3.740   0.000   5.300
   97        1.560   3.732   0.000   5.292
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.729   0.000   5.286
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.288
  105        1.557   3.730   0.000   5.288
  106        1.558   3.730   0.000   5.288
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.728   0.000   5.285
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.595   3.370   0.000   4.965
  114        1.557   3.701   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.702   0.000   5.260
  117        1.558   3.704   0.000   5.262
  118        1.557   3.701   0.000   5.259
  119        1.557   3.702   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.259
  122        1.557   3.704   0.000   5.262
  123        1.557   3.705   0.000   5.262
  124        1.558   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.259
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.259
  128        1.556   3.745   0.000   5.301
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.746   0.000   5.301
  133        1.556   3.747   0.000   5.303
  134        1.556   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.555   3.747   0.000   5.303
  138        1.556   3.754   0.000   5.310
  139        1.556   3.747   0.000   5.303
  140        1.556   3.745   0.000   5.301
  141        1.556   3.746   0.000   5.302
  142        1.556   3.751   0.000   5.307
  143        1.556   3.748   0.000   5.303
  144        1.566   3.630   0.000   5.196
  145        1.561   3.693   0.000   5.254
  146        1.559   3.688   0.000   5.247
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.560   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.247
  153        1.559   3.684   0.000   5.243
  154        1.560   3.687   0.000   5.247
  155        1.559   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.681   0.000   5.240
  158        1.559   3.686   0.000   5.246
  159        1.559   3.687   0.000   5.246
  160        1.562   3.724   0.000   5.286
  161        1.563   3.714   0.000   5.277
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.286
  168        1.561   3.727   0.000   5.288
  169        1.561   3.722   0.000   5.283
  170        1.561   3.725   0.000   5.286
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.722   0.000   5.283
  174        1.561   3.724   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.252
  177        1.559   3.692   0.000   5.252
  178        1.565   3.628   0.000   5.193
  179        1.559   3.693   0.000   5.252
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.252
  182        1.560   3.694   0.000   5.254
  183        1.560   3.694   0.000   5.253
  184        1.560   3.693   0.000   5.254
  185        1.560   3.694   0.000   5.254
  186        1.559   3.694   0.000   5.254
  187        1.559   3.695   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.695   0.000   5.253
  190        1.559   3.694   0.000   5.254
  191        1.559   3.696   0.000   5.255
  192        1.560   3.734   0.000   5.294
  193        1.559   3.732   0.000   5.291
  194        1.559   3.729   0.000   5.288
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   0.000   5.293
  200        1.560   3.735   0.000   5.295
  201        1.560   3.739   0.000   5.300
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.739   0.000   5.300
  206        1.559   3.733   0.000   5.293
  207        1.559   3.733   0.000   5.292
  208        0.449   0.684   5.788   6.921
--------------------------------------------------
tot        238.810 628.473   6.295 873.577



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.001   0.000   0.001
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   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        0.002   0.005   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.005   0.014   0.000   0.019
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.005   0.000   0.008
   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  -0.001
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.009   0.134   0.000   0.142
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.003   0.000   0.003
   97        0.000  -0.006   0.000  -0.006
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.003   0.000   0.003
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.007  -0.655   0.000  -0.663
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.002   0.000  -0.002
  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   0.001   0.000   0.001
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.002
  143        0.000  -0.000   0.000  -0.000
  144        0.008   0.158   0.000   0.166
  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   0.001   0.000   0.001
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.002   0.000  -0.002
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.001  -0.061   0.000  -0.063
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.008   0.122   0.000   0.130
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.012   0.000  -0.012
  202        0.000  -0.000   0.000   0.000
  203        0.000  -0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.003
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.019   0.074   4.134   4.227
--------------------------------------------------
tot          0.051  -0.209   4.134   3.976

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    173.3189: real time    174.4940
    FORNL :  cpu time      8.6761: real time      8.7368
    STRESS:  cpu time     27.1898: real time     27.5220
    FORCOR:  cpu time      0.1928: real time      0.1938
    OFIELD:  cpu time      0.0002: real time      0.0002

  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  -14546.89612-13272.26229-14588.93185   366.67885  -229.40786   978.72743
  Hartree  8683.30108  9779.64540  8632.53977   216.84334  -181.10814   749.74492
  E(xc)   -3261.17530 -3257.41810 -3260.03719    -1.15705    -0.03755    -0.05325
  Local   -9982.06082-12320.20982 -9866.41186  -576.35333   423.29955 -1725.86970
  n-local  -530.59504  -577.27911  -549.08625    15.97354     1.17852     2.05535
  augment   651.98739   656.90868   653.30043    -4.03406    -1.35496    -0.36078
  Kinetic 19625.21708 19622.38055 19627.54129   -14.66302    -3.22822    -4.44922
  Fock    -3084.97819 -3081.15628 -3084.95834    -0.32620    -0.31054    -0.13519
  -------------------------------------------------------------------------------------
  Total     -47.97953   -52.17059   -38.82363     2.96208     9.03079    -0.34044
  in kB     -25.36394   -27.57950   -20.52375     1.56587     4.77404    -0.17997
  external pressure =      -24.49 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.120E+02 -.140E+01 0.140E+02   -.122E+02 0.170E+01 -.138E+02   0.199E+00 -.223E+00 -.167E+00
   0.129E+01 -.110E+02 0.405E+02   -.161E+01 0.107E+02 -.393E+02   0.239E+00 0.210E+00 -.846E+00
   0.618E+01 -.448E+01 0.346E+02   -.608E+01 0.345E+01 -.340E+02   -.696E-01 0.758E+00 -.419E+00
   0.489E+01 -.680E+01 0.284E+02   -.512E+01 0.644E+01 -.279E+02   0.173E+00 0.262E+00 -.387E+00
   0.217E+01 -.381E+01 0.261E+02   -.250E+01 0.365E+01 -.256E+02   0.247E+00 0.120E+00 -.349E+00
   0.780E+01 -.722E+01 0.246E+02   -.803E+01 0.700E+01 -.240E+02   0.165E+00 0.164E+00 -.463E+00
   -.502E+00 -.878E+01 0.287E+02   0.516E-01 0.831E+01 -.282E+02   0.333E+00 0.347E+00 -.332E+00
   0.438E+01 -.385E+01 0.240E+02   -.471E+01 0.354E+01 -.235E+02   0.243E+00 0.226E+00 -.333E+00
   -.272E+01 0.958E+01 -.297E+02   0.288E+01 -.913E+01 0.290E+02   -.119E+00 -.333E+00 0.490E+00
   -.243E+02 -.542E+01 -.153E+02   0.241E+02 0.546E+01 0.151E+02   0.135E+00 -.263E-01 0.158E+00
   -.245E+01 0.131E+01 -.273E+02   0.276E+01 -.130E+01 0.266E+02   -.229E+00 -.895E-02 0.485E+00
   -.532E+01 0.712E+01 -.262E+02   0.560E+01 -.680E+01 0.257E+02   -.213E+00 -.237E+00 0.370E+00
   -.315E+01 0.651E+01 -.255E+02   0.362E+01 -.618E+01 0.249E+02   -.349E+00 -.244E+00 0.418E+00
   0.151E+02 -.606E+01 -.275E+02   -.140E+02 0.568E+01 0.276E+02   -.769E+00 0.279E+00 -.357E-01
   -.346E+01 0.533E+01 -.265E+02   0.380E+01 -.502E+01 0.260E+02   -.249E+00 -.223E+00 0.411E+00
   -.890E+00 0.128E+02 -.290E+02   0.122E+01 -.122E+02 0.286E+02   -.245E+00 -.401E+00 0.334E+00
   -.146E+02 -.155E+01 -.510E+01   0.136E+02 0.124E+01 0.451E+01   0.963E+00 0.346E+00 0.609E+00
   -.109E+02 -.620E+01 -.694E+01   0.102E+02 0.558E+01 0.615E+01   0.799E+00 0.681E+00 0.826E+00
   -.119E+02 -.798E+01 -.504E+01   0.113E+02 0.721E+01 0.430E+01   0.694E+00 0.841E+00 0.766E+00
   -.112E+02 -.909E+01 -.400E+01   0.108E+02 0.841E+01 0.324E+01   0.481E+00 0.738E+00 0.785E+00
   -.111E+02 -.545E+01 -.773E+01   0.104E+02 0.483E+01 0.693E+01   0.747E+00 0.679E+00 0.841E+00
   -.126E+02 -.573E+01 -.539E+01   0.119E+02 0.517E+01 0.463E+01   0.800E+00 0.614E+00 0.785E+00
   -.112E+02 -.670E+01 -.658E+01   0.105E+02 0.620E+01 0.582E+01   0.780E+00 0.543E+00 0.786E+00
   0.130E+02 0.724E+01 0.570E+01   -.123E+02 -.656E+01 -.488E+01   -.788E+00 -.743E+00 -.859E+00
   0.121E+02 0.590E+01 0.608E+01   -.114E+02 -.527E+01 -.523E+01   -.729E+00 -.684E+00 -.880E+00
   0.152E+02 0.840E+01 0.761E+01   -.147E+02 -.759E+01 -.740E+01   -.619E+00 -.875E+00 -.207E+00
   0.119E+02 0.823E+01 0.654E+01   -.112E+02 -.779E+01 -.577E+01   -.713E+00 -.490E+00 -.802E+00
   0.106E+02 0.711E+01 0.428E+01   -.970E+01 -.633E+01 -.347E+01   -.918E+00 -.849E+00 -.843E+00
   0.116E+02 0.210E+01 0.190E+01   -.105E+02 -.148E+01 -.115E+01   -.110E+01 -.678E+00 -.772E+00
   0.121E+02 0.747E+01 0.698E+01   -.112E+02 -.674E+01 -.629E+01   -.930E+00 -.792E+00 -.722E+00
   0.123E+02 0.990E+01 0.405E+01   -.114E+02 -.952E+01 -.327E+01   -.935E+00 -.427E+00 -.812E+00
   -.180E+02 -.152E+02 -.178E+02   0.201E+02 0.154E+02 0.175E+02   -.205E+01 -.197E+00 0.317E+00
   -.161E+02 -.171E+02 -.201E+02   0.185E+02 0.196E+02 0.188E+02   -.239E+01 -.242E+01 0.125E+01
   -.224E+02 -.120E+02 -.126E+02   0.248E+02 0.118E+02 0.117E+02   -.232E+01 0.152E+00 0.828E+00
   -.176E+02 -.905E+01 -.221E+02   0.200E+02 0.881E+01 0.214E+02   -.228E+01 0.237E+00 0.694E+00
   -.183E+02 -.114E+02 -.185E+02   0.204E+02 0.117E+02 0.180E+02   -.207E+01 -.303E+00 0.490E+00
   -.194E+02 -.139E+02 -.170E+02   0.216E+02 0.144E+02 0.166E+02   -.218E+01 -.480E+00 0.441E+00
   -.182E+02 -.115E+02 -.165E+02   0.203E+02 0.117E+02 0.159E+02   -.202E+01 -.213E+00 0.579E+00
   -.185E+02 -.823E+01 -.172E+02   0.207E+02 0.833E+01 0.166E+02   -.216E+01 -.106E+00 0.552E+00
   0.246E+02 0.873E+01 0.162E+02   -.283E+02 -.910E+01 -.171E+02   0.365E+01 0.367E+00 0.853E+00
   0.197E+02 0.137E+02 0.184E+02   -.219E+02 -.141E+02 -.177E+02   0.207E+01 0.352E+00 -.677E+00
   0.197E+02 0.139E+02 0.179E+02   -.219E+02 -.142E+02 -.173E+02   0.215E+01 0.320E+00 -.580E+00
   0.192E+02 0.114E+02 0.179E+02   -.213E+02 -.116E+02 -.174E+02   0.206E+01 0.260E+00 -.535E+00
   0.253E+01 0.940E+01 0.189E+02   -.383E+01 -.979E+01 -.182E+02   0.128E+01 0.393E+00 -.706E+00
   0.189E+02 0.124E+02 0.169E+02   -.210E+02 -.129E+02 -.163E+02   0.198E+01 0.501E+00 -.560E+00
   0.172E+02 0.108E+02 0.174E+02   -.193E+02 -.110E+02 -.168E+02   0.207E+01 0.190E+00 -.601E+00
   0.181E+02 0.105E+02 0.185E+02   -.202E+02 -.107E+02 -.179E+02   0.213E+01 0.229E+00 -.625E+00
   -.722E+01 0.709E+01 -.203E+02   0.969E+01 -.715E+01 0.178E+02   -.243E+01 0.665E-01 0.242E+01
   0.650E+01 0.720E+01 -.376E+02   -.846E+01 -.714E+01 0.387E+02   0.192E+01 -.578E-01 -.105E+01
   -.904E+01 0.994E+01 -.231E+02   0.113E+02 -.985E+01 0.205E+02   -.223E+01 -.837E-01 0.259E+01
   -.820E+01 0.987E+01 -.282E+02   0.104E+02 -.992E+01 0.254E+02   -.220E+01 0.498E-01 0.280E+01
   -.785E+01 0.915E+01 -.260E+02   0.102E+02 -.897E+01 0.235E+02   -.231E+01 -.185E+00 0.253E+01
   -.123E+02 0.422E+01 -.281E+02   0.144E+02 -.408E+01 0.252E+02   -.209E+01 -.130E+00 0.287E+01
   -.824E+01 0.859E+01 -.239E+02   0.106E+02 -.847E+01 0.213E+02   -.229E+01 -.128E+00 0.255E+01
   -.854E+01 0.110E+02 -.251E+02   0.109E+02 -.108E+02 0.226E+02   -.237E+01 -.176E+00 0.252E+01
   0.114E+02 -.117E+02 0.263E+02   -.142E+02 0.119E+02 -.237E+02   0.277E+01 -.274E+00 -.257E+01
   0.746E+01 -.108E+02 0.228E+02   -.997E+01 0.107E+02 -.204E+02   0.247E+01 0.936E-01 -.243E+01
   0.881E+01 -.528E+01 0.260E+02   -.114E+02 0.464E+01 -.232E+02   0.254E+01 0.632E+00 -.279E+01
   0.765E+01 -.830E+01 0.270E+02   -.100E+02 0.810E+01 -.245E+02   0.234E+01 0.205E+00 -.240E+01
   0.274E+01 -.158E+02 0.248E+02   -.498E+01 0.157E+02 -.221E+02   0.220E+01 0.667E-01 -.262E+01
   0.800E+01 -.106E+02 0.224E+02   -.102E+02 0.104E+02 -.197E+02   0.219E+01 0.187E+00 -.268E+01
   0.615E+01 -.699E+01 0.261E+02   -.835E+01 0.674E+01 -.236E+02   0.216E+01 0.240E+00 -.248E+01
   0.764E+01 -.851E+01 0.255E+02   -.992E+01 0.831E+01 -.229E+02   0.224E+01 0.201E+00 -.261E+01
   0.408E+01 -.213E+02 0.727E+01   -.739E+01 0.201E+02 -.648E+01   0.326E+01 0.117E+01 -.783E+00
   -.812E+00 -.139E+02 -.123E+02   -.276E+01 0.107E+02 0.152E+02   0.351E+01 0.317E+01 -.278E+01
   0.156E+01 -.152E+02 -.113E+02   -.481E+01 0.134E+02 0.130E+02   0.320E+01 0.182E+01 -.174E+01
   -.104E+00 -.166E+02 -.130E+02   -.361E+01 0.149E+02 0.152E+02   0.366E+01 0.172E+01 -.218E+01
   -.690E+00 -.179E+02 -.115E+02   -.259E+01 0.159E+02 0.134E+02   0.323E+01 0.193E+01 -.179E+01
   0.197E+01 -.141E+02 -.135E+02   -.496E+01 0.122E+02 0.157E+02   0.294E+01 0.196E+01 -.224E+01
   0.234E+00 -.156E+02 -.112E+02   -.350E+01 0.137E+02 0.132E+02   0.321E+01 0.187E+01 -.194E+01
   0.121E+01 -.166E+02 -.128E+02   -.432E+01 0.148E+02 0.149E+02   0.307E+01 0.179E+01 -.208E+01
   0.787E+00 0.162E+02 0.120E+02   0.235E+01 -.141E+02 -.140E+02   -.309E+01 -.204E+01 0.201E+01
   -.238E+01 0.142E+02 0.126E+02   0.561E+01 -.123E+02 -.144E+02   -.319E+01 -.187E+01 0.183E+01
   0.109E+02 0.255E+02 0.226E+02   -.886E+01 -.243E+02 -.252E+02   -.197E+01 -.119E+01 0.252E+01
   -.199E+01 0.182E+02 0.112E+02   0.511E+01 -.164E+02 -.132E+02   -.307E+01 -.172E+01 0.195E+01
   -.424E+01 0.151E+02 0.123E+02   0.760E+01 -.130E+02 -.143E+02   -.330E+01 -.205E+01 0.197E+01
   -.134E+00 0.147E+02 0.108E+02   0.339E+01 -.126E+02 -.124E+02   -.320E+01 -.204E+01 0.159E+01
   -.372E+01 0.193E+02 0.172E+02   0.701E+01 -.173E+02 -.192E+02   -.324E+01 -.200E+01 0.190E+01
   0.833E-01 0.188E+02 0.108E+02   0.321E+01 -.169E+02 -.126E+02   -.324E+01 -.190E+01 0.175E+01
   0.633E+02 0.641E+02 -.233E+02   -.773E+02 -.777E+02 0.307E+02   0.113E+02 0.110E+02 -.607E+01
   0.641E+02 0.685E+02 -.220E+02   -.766E+02 -.814E+02 0.285E+02   0.101E+02 0.105E+02 -.534E+01
   0.642E+02 0.664E+02 -.201E+02   -.770E+02 -.792E+02 0.266E+02   0.103E+02 0.104E+02 -.532E+01
   0.649E+02 0.640E+02 -.197E+02   -.775E+02 -.769E+02 0.260E+02   0.102E+02 0.105E+02 -.508E+01
   -.158E+02 0.954E+02 -.563E+02   0.333E+01 -.110E+03 0.652E+02   0.102E+02 0.118E+02 -.720E+01
   0.634E+02 0.688E+02 -.199E+02   -.756E+02 -.819E+02 0.266E+02   0.990E+01 0.106E+02 -.545E+01
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 -----------------------------------------------------------------------------------------------
   0.155E+01 -.644E+01 -.102E+01   0.810E-12 0.284E-13 0.203E-12   -.573E+00 0.519E+01 0.115E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.65444      2.78115      4.86425        -0.002985     -0.000900      0.006327
      1.62056     -1.02207     11.97355         0.001382      0.002622      0.002195
      1.86567     10.07022      4.99377         0.002330     -0.000603     -0.004181
     -0.17424      6.50125     11.86702         0.001564     -0.000006      0.001284
     10.91764      2.66017      4.96571        -0.000830      0.000502      0.000039
      8.95634     -0.99702     11.87583        -0.003437     -0.001426     -0.001199
      9.08499     10.11585      4.98008        -0.000040      0.000957     -0.001769
      7.13385      6.50913     11.84656        -0.001527     -0.001237     -0.001056
     -0.08283      1.25587      1.86239         0.000405      0.000238      0.000753
     -2.17695     -2.51901      8.85607         0.001798      0.003101     -0.003362
     -1.86927      8.70701      1.88067        -0.000044     -0.001297     -0.003791
     -3.85126      5.08824      8.78719        -0.001243      0.000366      0.000526
      7.30597      1.23969      1.89478         0.000280      0.001176     -0.000501
      5.46012     -2.51167      8.94090         0.001586     -0.001770     -0.000006
      5.47407      8.74193      1.89227        -0.000536      0.000531      0.003258
      3.50400      5.12644      8.79033        -0.001179     -0.001108      0.001896
      1.87150     -5.25424     12.34427        -0.000219      0.001767     -0.000734
      2.03112      5.94958      5.46767         0.001051      0.000324     -0.000962
      0.05560      2.29108     12.34035        -0.000889      0.001792      0.000329
     11.15485     -1.58655      5.45758         0.000676     -0.001181      0.001054
      9.18123     -5.24028     12.34211        -0.000799     -0.001713      0.001062
      9.36251      5.93730      5.46471        -0.002125      0.000784     -0.000887
      7.37948      2.27983     12.33671         0.001648      0.001279      0.000755
     -0.30032      5.44939      1.41246         0.000587      0.001277      0.000649
     -2.27683      1.80593      8.29707         0.005854      0.000253     -0.003120
     -2.11636     12.97410      1.40270         0.001178     -0.001594      0.001206
     -4.09458      9.28702      8.29635         0.000749      0.002967     -0.001013
      7.02169      5.44119      1.43152        -0.000423      0.001295      0.000858
      5.05714      1.79756      8.30095        -0.001372      0.000052     -0.000254
      5.22009     12.96275      1.41676        -0.001891      0.000760     -0.001532
      3.24442      9.31059      8.29124        -0.000905     -0.002621     -0.002103
      3.82616      5.41220      1.17167        -0.000343      0.000937      0.000111
      1.85652      1.80959      8.02448        -0.002162      0.001255     -0.002713
      2.02270     12.90658      1.16720        -0.000929     -0.000812     -0.000532
      0.04061      9.28453      8.03343         0.000939      0.000747     -0.001761
     11.15628      5.39072      1.17487         0.000473      0.000031      0.001303
      9.18887      1.74664      8.06819        -0.001790      0.000662      0.001696
      9.34302     12.90917      1.17256        -0.000851     -0.000479     -0.000530
      7.36660      9.24785      8.06125         0.001789     -0.000684     -0.000992
     -0.32672     -1.52142      5.68550        -0.001357     -0.000334     -0.003452
     -2.27532     -5.16452     12.55668        -0.000525      0.001805     -0.001020
     -2.09476      5.98317      5.70825         0.001040      0.000949     -0.000423
     -4.07677      2.33549     12.57569        -0.000159      0.000851      0.001088
      7.12344     -1.53533      5.73479        -0.003601     -0.000936      0.000738
      5.05836     -5.17952     12.58141         0.001287     -0.001103      0.000536
      5.23104      5.98471      5.71543        -0.000821     -0.000557     -0.000425
      3.24597      2.34219     12.58452         0.000183     -0.000481     -0.000091
      3.78024      2.45431      1.03314         0.002287      0.001123     -0.002158
      1.61479     -1.22120      8.09595         0.004443      0.001532     -0.005817
      1.96495      9.92827      1.06991         0.000941      0.000420      0.000718
     -0.01900      6.29992      7.95559         0.001514      0.000478      0.000906
     11.10918      2.40681      1.07671         0.000991     -0.000683      0.000383
      9.16672     -1.23490      7.98715        -0.001530     -0.000273     -0.000034
      9.30522      9.92147      1.07203         0.000984     -0.001120      0.000788
      7.31628      6.27161      7.95762        -0.000484     -0.001179      0.001252
     -0.23404      1.46822      5.79379         0.000728     -0.002136     -0.001052
     -2.22047     -2.18779     12.67539         0.000116      0.000811      0.000155
     -2.04432      8.96112      5.80135         0.000822      0.002318     -0.001716
     -4.02786      5.31733     12.68145        -0.000489     -0.000065      0.000386
      7.09463      1.44601      5.81859        -0.001475     -0.000956      0.000907
      5.09535     -2.19634     12.69292         0.000305      0.001368     -0.000262
      5.28786      8.96638      5.80409         0.000731     -0.001043     -0.001052
      3.29150      5.32535     12.68099        -0.000419      0.000210      0.001154
      3.62037     -0.15787      2.65643         0.000196     -0.000138      0.002911
      1.62156     -3.88646      9.64057        -0.001594     -0.000677     -0.000267
      1.82328      7.32451      2.73888        -0.000193      0.001080      0.000486
     -0.15465      3.69346      9.62074         0.000475      0.000543      0.000918
     10.95153     -0.20495      2.74303        -0.000253      0.000088      0.000645
      8.98946     -3.85869      9.63142         0.000118     -0.001096      0.000887
      9.16077      7.31297      2.74431         0.000074      0.000122     -0.000854
      7.18767      3.66461      9.63029        -0.000235      0.000922      0.000204
     -0.09188      4.07430      4.13389         0.001369     -0.003012     -0.000116
     -2.06686      0.42304     11.00927         0.001228     -0.000259     -0.000405
     -1.95160     11.55856      4.13579        -0.000128      0.001044      0.002761
     -3.87778      7.92712     11.01719         0.000242     -0.001010     -0.001869
      7.22572      4.05977      4.14955        -0.000906      0.000294     -0.000001
      5.23209      0.41576     11.01388        -0.000366     -0.000127     -0.001424
      5.46340     11.56715      4.12720        -0.002300      0.000066      0.001351
      3.45017      7.93383     11.01210         0.001555     -0.002216      0.000696
     -1.83276     -1.96900      5.84354        -0.004013     -0.001096      0.003051
     -3.79619     -5.61719     12.70493        -0.000548     -0.000444      0.000513
     -3.62092      5.54360      5.84259        -0.001136      0.001267      0.000338
     -5.60124      1.88317     12.70419        -0.000067     -0.000683     -0.001132
      5.60130     -2.02123      5.90849        -0.000557      0.001718      0.001169
      3.53666     -5.63782     12.72334        -0.001950     -0.001935     -0.000951
      3.69946      5.55622      5.84829         0.000484     -0.001362     -0.000995
      1.72026      1.89944     12.72962        -0.001214     -0.001659     -0.000515
      5.35597      5.84553      1.04282        -0.000228      0.000751     -0.002670
      3.38962      2.19170      7.90039         0.000477     -0.004606     -0.000775
      3.54720     13.35311      1.05159        -0.001693      0.001468     -0.000829
      1.57251      9.71877      7.92068         0.001696     -0.001124     -0.000561
     12.68196      5.83416      1.02952         0.001160     -0.000954     -0.000488
     10.71030      2.19483      7.90952         0.000269      0.001275     -0.000671
     10.86908     13.35498      1.03416        -0.001452      0.002919      0.000881
      8.89378      9.68277      7.91478         0.001822     -0.000407      0.001229
      3.91538      1.38784      2.24617         0.000095      0.000745     -0.001708
      1.81810     -2.27597      9.26160         0.000811     -0.000132      0.001381
      2.08710      8.89066      2.31452         0.000589     -0.000451     -0.002281
      0.10652      5.26061      9.20009        -0.001036     -0.002262     -0.001166
     11.22113      1.35996      2.31475        -0.000869      0.000316      0.001528
      9.27596     -2.29019      9.21688         0.000736      0.000849      0.002203
      9.42193      8.87847      2.31290        -0.000152     -0.001773      0.000327
      7.44859      5.22689      9.19351         0.001299     -0.000310      0.000750
     -0.35194      2.50265      4.55504         0.000049     -0.001689      0.001889
     -2.34039     -1.14025     11.43980        -0.000821     -0.001521     -0.001112
     -2.20436     10.00127      4.55564        -0.001963      0.002007     -0.001076
     -4.15965      6.36858     11.45162        -0.000423     -0.000604      0.000592
      6.96617      2.49124      4.58245         0.001805      0.000841      0.000561
      4.97008     -1.14951     11.45320        -0.000933     -0.000197     -0.001970
      5.17746     10.00730      4.56019         0.002109     -0.001368     -0.000741
      3.17357      6.37097     11.44131         0.000113     -0.000397      0.002365
      5.04804      2.38480      0.09017         0.002102      0.000318     -0.003783
      3.01137     -1.28242      7.12783        -0.004048      0.003541      0.000303
      3.22296      9.85659      0.10625        -0.000307      0.001209      0.000356
      1.24216      6.22618      6.99521         0.000998      0.000568      0.000205
     12.37264      2.32090      0.12061         0.000653     -0.002340     -0.000713
     10.40763     -1.32784      7.00754         0.001034      0.001244     -0.000854
     10.56831      9.83700      0.11505         0.000989      0.000377      0.000651
      8.57234      6.21030      6.99198        -0.000906     -0.002177      0.001379
     -1.47551      1.53773      6.77206         0.003035     -0.001711     -0.000675
     -3.47510     -2.11482     13.64213        -0.000181     -0.000096      0.002249
     -3.29169      9.04146      6.77415        -0.000011     -0.000475      0.000823
     -5.28283      5.38784     13.64899         0.000440      0.000733     -0.002970
      5.82199      1.49187      6.76751         0.002190     -0.000103      0.001105
      3.83531     -2.12682     13.65406        -0.002342      0.001055      0.000206
      4.01514      9.04929      6.75103         0.001825      0.001437      0.000026
      2.02748      5.40366     13.63741         0.001431      0.000803      0.001007
      4.83819     -1.08895      2.12225         0.001116     -0.000842     -0.001016
      2.87057     -4.66905      8.95415        -0.000597      0.000201     -0.002641
      3.05408      6.45904      2.11397        -0.002027     -0.001163      0.002387
      1.07966      2.82971      8.97638        -0.001863      0.002863      0.003063
     12.17888     -1.08567      2.13166         0.000650      0.000905      0.002579
     10.22196     -4.72878      9.01781         0.002730     -0.000043     -0.001126
     10.38966      6.43871      2.12531        -0.001911     -0.000200      0.000555
      8.41932      2.78889      9.01999        -0.000829      0.003731      0.001719
     -1.32347      4.93479      4.76184         0.002188     -0.002189     -0.000115
     -3.29337      1.29935     11.62526        -0.000799      0.002376     -0.000457
     -3.14321     12.45933      4.76882        -0.000588     -0.002786      0.002139
     -5.09913      8.82350     11.61742         0.000895      0.001567     -0.003470
      5.98588      4.92043      4.77034        -0.000734     -0.001120      0.000849
      4.00475      1.29272     11.62643        -0.000641      0.000436      0.000350
      4.26174     12.46223      4.76915        -0.000470     -0.000255      0.001676
      2.22889      8.82206     11.62358         0.003568     -0.000441     -0.001722
      3.69930     -0.13755      4.27227        -0.000221     -0.000098      0.003846
      1.74614     -3.92561     11.22418         0.001383     -0.001352      0.000959
      1.91109      7.27597      4.33820         0.001165      0.000947     -0.000481
     -0.05625      3.62348     11.21455        -0.001013     -0.001670     -0.000583
     11.02669     -0.25196      4.34342        -0.001324     -0.000317      0.001603
      9.04650     -3.90341     11.22780         0.000420     -0.001720      0.002150
      9.24401      7.26962      4.34315        -0.000760      0.000345     -0.002164
      7.25720      3.62296     11.22778        -0.000053     -0.004760     -0.001424
     -0.17098      4.11972      2.53671        -0.000775      0.001317     -0.000155
     -2.13853      0.46632      9.40889         0.001861     -0.001370     -0.001120
     -1.97193     11.65755      2.54846        -0.003272      0.001344      0.003136
     -3.95120      7.96233      9.41800         0.002065     -0.000221     -0.002776
      7.13590      4.10546      2.55147         0.000274      0.000009      0.000250
      5.13657      0.44790      9.41053        -0.000002     -0.000014     -0.001115
      5.36090     11.62433      2.53261        -0.001691      0.001707      0.001401
      3.36913      7.98148      9.41201        -0.000740     -0.000005      0.001146
      3.66357      3.90430      1.75837         0.001587      0.000028     -0.000114
      1.71019      0.27484      8.62596        -0.003031      0.000977      0.003690
      1.85258     11.40229      1.75542        -0.001242      0.000358     -0.000293
     -0.13931      7.78245      8.62393        -0.001069      0.001381     -0.000295
     11.00231      3.88062      1.75798        -0.000905     -0.000526     -0.000993
      9.05568      0.23738      8.66277         0.002128     -0.000676      0.003327
      9.19711     11.39703      1.75086        -0.000796     -0.001515      0.000691
      7.19657      7.74284      8.64466         0.001241     -0.000727      0.001218
     -0.11888     -0.01739      5.13001        -0.000266      0.000903      0.000002
     -2.12182     -3.65392     11.97096         0.000855      0.001690     -0.002409
     -1.92625      7.49180      5.12214         0.001205      0.002148     -0.002443
     -3.91683      3.84680     11.99762        -0.000497      0.000851      0.000146
      7.21733     -0.03110      5.13797         0.000064     -0.001049      0.003198
      5.20234     -3.66632     11.99645         0.000074     -0.000852     -0.000716
      5.40371      7.49091      5.13035        -0.000984     -0.000801     -0.000703
      3.40397      3.85092     12.00063        -0.001108      0.001259      0.001836
      1.31320      4.53705      4.73410        -0.000536      0.000608     -0.000531
     -0.65552      0.88034     11.59788         0.003664      0.000498     -0.000492
     -0.54776     12.00285      4.80073        -0.002529      0.002713      0.001563
     -2.46848      8.38330     11.61363         0.000750     -0.000637      0.000726
      8.63056      4.52932      4.73799        -0.000659     -0.001310     -0.000306
      6.64370      0.88311     11.58881         0.001920     -0.000217      0.000608
      6.87043     12.02531      4.72104        -0.001225     -0.000462      0.000506
      4.85959      8.39101     11.60223        -0.000164     -0.001321      0.001435
      2.20577     -0.63708      2.11527        -0.000115      0.001696     -0.000230
      0.22159     -4.33564      9.03891        -0.002069      0.000674     -0.002604
      0.41658      6.85811      2.15060         0.000293     -0.000502      0.002301
     -1.55374      3.21523      9.02738         0.001896      0.000986      0.001536
      9.54322     -0.66585      2.15178        -0.000274     -0.000351     -0.000719
      7.58720     -4.31721      9.01842        -0.001039     -0.001883     -0.001307
      7.75186      6.84552      2.15945         0.002004      0.000483     -0.000455
      5.78470      3.19438      9.03018         0.002289      0.001036     -0.000733
      1.17725      1.76401      6.55546        -0.003454     -0.004050     -0.002889
     -0.81856     -1.88225     13.44543         0.001059      0.000754     -0.000809
     -0.63939      9.30785      6.55045         0.000416     -0.000210     -0.000683
     -2.62820      5.63791     13.44845        -0.001872      0.000618      0.001141
      8.48307      1.75891      6.59932         0.000296     -0.001716     -0.001939
      6.49475     -1.88713     13.45715         0.003022      0.000296      0.001116
      6.67402      9.28675      6.58829         0.000564     -0.001176     -0.001572
      4.68583      5.63923     13.45557        -0.001516     -0.001102     -0.001258
      2.38318      2.13481      0.27416         0.001001      0.000668     -0.000537
      0.36750     -1.56277      7.18055        -0.003049      0.001924     -0.001910
      0.56779      9.61159      0.30105         0.002924      0.001216      0.000343
     -1.41221      5.96853      7.18734         0.001612      0.000447      0.001619
      9.71321      2.10255      0.29969        -0.000490     -0.001191      0.002846
      7.77139     -1.54825      7.21836        -0.001659      0.000904     -0.001071
      7.90849      9.61115      0.29937         0.001734     -0.000755      0.000396
      5.91532      5.95385      7.19304        -0.000203     -0.000115     -0.000098
      3.92333     -1.55241      5.37010        -0.003778      0.002420      0.000228
 -----------------------------------------------------------------------------------
    total drift:                               -0.001602      0.007726      0.002021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.41722478 eV

  energy  without entropy=    -2095.41722478  energy(sigma->0) =    -2095.41722478



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


    POTLOK:  cpu time      0.3120: real time      0.3134


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


 writing wavefunctions
     LOOP+:  cpu time   2096.5352: real time   2120.5541
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.031   0.030   6.094
    2        0.035   6.040   0.034   6.109
    3        0.034   6.037   0.033   6.105
    4        0.034   6.035   0.032   6.100
    5        0.032   6.032   0.031   6.095
    6        0.033   6.034   0.031   6.099
    7        0.034   6.035   0.032   6.101
    8        0.033   6.033   0.031   6.097
    9        0.034   6.035   0.032   6.100
   10        0.032   6.032   0.031   6.095
   11        0.033   6.033   0.031   6.097
   12        0.033   6.034   0.031   6.098
   13        0.033   6.033   0.031   6.098
   14        0.035   6.038   0.033   6.106
   15        0.033   6.034   0.032   6.099
   16        0.033   6.034   0.031   6.098
   17        0.426   0.473   0.000   0.899
   18        0.423   0.467   0.000   0.889
   19        0.423   0.467   0.000   0.889
   20        0.425   0.471   0.000   0.896
   21        0.424   0.469   0.000   0.892
   22        0.423   0.468   0.000   0.890
   23        0.423   0.467   0.000   0.889
   24        0.423   0.467   0.000   0.890
   25        0.423   0.468   0.000   0.891
   26        0.422   0.468   0.000   0.890
   27        0.424   0.469   0.000   0.893
   28        0.423   0.467   0.000   0.889
   29        0.424   0.469   0.000   0.893
   30        0.422   0.466   0.000   0.889
   31        0.422   0.465   0.000   0.887
   32        0.664   1.027   0.000   1.691
   33        0.663   1.027   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.020   0.000   1.682
   36        0.663   1.024   0.000   1.687
   37        0.663   1.025   0.000   1.688
   38        0.663   1.025   0.000   1.688
   39        0.664   1.027   0.000   1.691
   40        0.664   1.030   0.000   1.694
   41        0.664   1.026   0.000   1.690
   42        0.663   1.025   0.000   1.688
   43        0.663   1.024   0.000   1.687
   44        0.668   1.033   0.000   1.701
   45        0.664   1.025   0.000   1.688
   46        0.664   1.025   0.000   1.688
   47        0.664   1.025   0.000   1.688
   48        0.669   1.036   0.000   1.705
   49        0.672   1.043   0.000   1.715
   50        0.665   1.026   0.000   1.691
   51        0.664   1.024   0.000   1.688
   52        0.665   1.026   0.000   1.691
   53        0.668   1.033   0.000   1.701
   54        0.665   1.026   0.000   1.691
   55        0.665   1.027   0.000   1.692
   56        0.665   1.028   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.665   1.025   0.000   1.691
   59        0.665   1.027   0.000   1.692
   60        0.665   1.025   0.000   1.690
   61        0.665   1.025   0.000   1.690
   62        0.665   1.026   0.000   1.692
   63        0.665   1.025   0.000   1.690
   64        0.670   1.034   0.000   1.704
   65        0.669   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.666   1.024   0.000   1.690
   68        0.666   1.025   0.000   1.691
   69        0.667   1.026   0.000   1.693
   70        0.666   1.025   0.000   1.691
   71        0.667   1.026   0.000   1.693
   72        0.666   1.025   0.000   1.691
   73        0.667   1.025   0.000   1.692
   74        0.668   1.029   0.000   1.697
   75        0.666   1.025   0.000   1.692
   76        0.666   1.024   0.000   1.690
   77        0.666   1.023   0.000   1.689
   78        0.668   1.028   0.000   1.696
   79        0.667   1.025   0.000   1.692
   80        1.559   3.704   0.000   5.263
   81        1.557   3.698   0.000   5.255
   82        1.557   3.697   0.000   5.254
   83        1.556   3.697   0.000   5.253
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.255
   86        1.556   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.557   3.697   0.000   5.253
   91        1.556   3.694   0.000   5.250
   92        1.556   3.697   0.000   5.254
   93        1.557   3.698   0.000   5.255
   94        1.557   3.699   0.000   5.255
   95        1.557   3.699   0.000   5.256
   96        1.559   3.740   0.000   5.300
   97        1.560   3.732   0.000   5.292
   98        1.557   3.730   0.000   5.287
   99        1.557   3.728   0.000   5.285
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.729   0.000   5.286
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.288
  105        1.557   3.730   0.000   5.288
  106        1.558   3.730   0.000   5.288
  107        1.557   3.731   0.000   5.288
  108        1.557   3.728   0.000   5.285
  109        1.557   3.728   0.000   5.285
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.266
  113        1.595   3.370   0.000   4.965
  114        1.557   3.701   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.702   0.000   5.260
  117        1.558   3.704   0.000   5.262
  118        1.557   3.701   0.000   5.259
  119        1.557   3.702   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.259
  122        1.557   3.704   0.000   5.262
  123        1.557   3.705   0.000   5.262
  124        1.558   3.700   0.000   5.257
  125        1.557   3.702   0.000   5.259
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.259
  128        1.556   3.745   0.000   5.301
  129        1.555   3.743   0.000   5.298
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.746   0.000   5.301
  133        1.556   3.747   0.000   5.303
  134        1.556   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.555   3.747   0.000   5.303
  138        1.556   3.754   0.000   5.310
  139        1.556   3.747   0.000   5.303
  140        1.556   3.745   0.000   5.301
  141        1.556   3.746   0.000   5.302
  142        1.556   3.751   0.000   5.307
  143        1.556   3.748   0.000   5.303
  144        1.566   3.630   0.000   5.196
  145        1.561   3.693   0.000   5.254
  146        1.559   3.688   0.000   5.247
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.560   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.560   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.247
  153        1.559   3.684   0.000   5.243
  154        1.560   3.687   0.000   5.247
  155        1.559   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.681   0.000   5.240
  158        1.559   3.686   0.000   5.246
  159        1.559   3.687   0.000   5.246
  160        1.562   3.724   0.000   5.286
  161        1.563   3.714   0.000   5.277
  162        1.561   3.723   0.000   5.285
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.286
  168        1.561   3.727   0.000   5.288
  169        1.561   3.722   0.000   5.283
  170        1.561   3.725   0.000   5.286
  171        1.561   3.725   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.722   0.000   5.283
  174        1.561   3.724   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.693   0.000   5.252
  177        1.559   3.692   0.000   5.252
  178        1.565   3.628   0.000   5.193
  179        1.559   3.693   0.000   5.252
  180        1.559   3.694   0.000   5.253
  181        1.559   3.693   0.000   5.252
  182        1.560   3.694   0.000   5.254
  183        1.560   3.694   0.000   5.253
  184        1.560   3.693   0.000   5.254
  185        1.560   3.694   0.000   5.254
  186        1.559   3.694   0.000   5.254
  187        1.559   3.695   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.695   0.000   5.253
  190        1.559   3.694   0.000   5.254
  191        1.559   3.696   0.000   5.255
  192        1.560   3.734   0.000   5.294
  193        1.559   3.732   0.000   5.291
  194        1.559   3.729   0.000   5.288
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.559   3.734   0.000   5.293
  200        1.560   3.735   0.000   5.295
  201        1.560   3.739   0.000   5.300
  202        1.559   3.732   0.000   5.292
  203        1.559   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.739   0.000   5.300
  206        1.559   3.733   0.000   5.293
  207        1.559   3.733   0.000   5.292
  208        0.449   0.684   5.788   6.921
--------------------------------------------------
tot        238.810 628.473   6.295 873.577



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.001   0.000   0.001
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   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        0.002   0.005   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.005   0.014   0.000   0.019
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.003   0.005   0.000   0.008
   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  -0.001
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.009   0.134   0.000   0.142
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.003   0.000   0.003
   97        0.000  -0.006   0.000  -0.006
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.003   0.000   0.003
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.007  -0.655   0.000  -0.663
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000  -0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.001   0.000   0.001
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.002   0.000  -0.002
  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   0.001   0.000   0.001
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.002   0.000   0.002
  143        0.000  -0.000   0.000  -0.000
  144        0.008   0.158   0.000   0.166
  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   0.001   0.000   0.001
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.002   0.000  -0.002
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.001  -0.061   0.000  -0.063
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.008   0.122   0.000   0.130
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.012   0.000  -0.012
  202        0.000  -0.000   0.000   0.000
  203        0.000  -0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.003
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.019   0.074   4.134   4.227
--------------------------------------------------
tot          0.051  -0.209   4.134   3.976


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

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

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2123.002
                            User time (sec):     2041.559
                          System time (sec):       81.444
                         Elapsed time (sec):     2157.520
  
                   Maximum memory used (kb):     1969348.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      4157395
                          Major page faults:           24
                 Voluntary context switches:       113905
