 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.10.30  14:38:30
 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 = 207*0.0000 1*4.0000
   LCHARG = .TRUE.
   LHFCALC = .TRUE.
   LWAVE = .TRUE.
   LREAL = .FALSE.

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

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

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

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

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

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

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

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

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

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

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

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

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


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



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


 ion  position               nearest neighbor table
   1  0.434  0.368  0.364-  86 2.83 176 2.84  89 3.01 192 3.08 124 3.12 140 3.15  96 3.16 144 3.19
                           160 3.40 108 3.41  18 3.50  46 3.60  33 3.69  29 3.76  60 3.85  76 3.90
   2  0.431  0.353  0.864-  97 2.91  88 2.96 177 2.97 145 3.01  87 3.02 193 3.03 125 3.07 141 3.33
                           109 3.39 161 3.45  32 3.63  65 3.64  19 3.67  28 3.70  61 3.77  47 3.78
   3  0.434  0.844  0.362- 146 2.84  98 2.92 126 2.95  91 2.96 178 3.03  84 3.05 194 3.08 110 3.34
                           142 3.44 162 3.49  66 3.53  31 3.65  35 3.65  62 3.68 208 3.68  44 3.89
   4  0.432  0.851  0.860-  99 2.92 147 2.95 179 2.98  85 3.01  90 3.02 127 3.04 195 3.07 143 3.31
                           111 3.36 163 3.45  67 3.59  17 3.66  34 3.66  30 3.73  63 3.74  45 3.78
   5  0.931  0.353  0.362-  93 2.95 100 2.98 148 2.98 180 2.99  82 3.00 120 3.08 196 3.09 136 3.31
                           104 3.41 164 3.45  68 3.63  37 3.65  22 3.67  25 3.71  42 3.76  56 3.79
   6  0.931  0.352  0.862- 149 2.96 101 2.97 181 2.98  92 2.99  83 3.02 197 3.05 121 3.07 137 3.33
                           105 3.39 165 3.43  69 3.62  36 3.66  23 3.67  24 3.72  57 3.77  43 3.78
   7  0.928  0.849  0.364- 150 2.92 182 2.93  95 2.97 102 2.98 198 3.01  80 3.06 122 3.07 106 3.34
                           138 3.45 166 3.51  70 3.60  39 3.63  20 3.68  27 3.71  58 3.77  40 3.86
   8  0.927  0.851  0.858- 183 2.93 103 2.94 151 2.98  94 3.02  81 3.04 199 3.05 123 3.16 139 3.34
                           167 3.38 107 3.40  71 3.61  21 3.66  38 3.69  26 3.76  41 3.80  59 3.82
   9  0.062  0.152  0.137- 152 2.92 116 2.93 104 2.95  81 2.97  94 3.07 184 3.12 200 3.13 100 3.28
                           132 3.28 168 3.50  72 3.60  52 3.64  21 3.64  41 3.69  38 3.80  26 3.80
  10  0.069  0.148  0.640- 105 2.96 185 2.97 153 2.99  95 3.03 117 3.03  80 3.03 201 3.04 133 3.32
                           101 3.35 169 3.41  73 3.62  27 3.68  40 3.68  53 3.72  20 3.73  39 3.79
  11  0.066  0.644  0.137- 186 2.96  92 2.97  83 2.98 154 2.99 106 3.00 118 3.06 202 3.07 134 3.26
                           102 3.37 170 3.45  74 3.61  24 3.63  43 3.67  23 3.71  36 3.72  54 3.77
  12  0.069  0.648  0.638- 155 2.95 187 2.97  82 2.98 107 2.98 203 3.03  93 3.03 119 3.07 135 3.32
                           103 3.38 171 3.48  75 3.62  42 3.64  25 3.67  22 3.71  55 3.77  37 3.79
  13  0.579  0.152  0.136- 188 2.92 204 2.92 156 2.92  85 2.94 108 2.99  90 3.10 112 3.12 128 3.47
                            96 3.50 172 3.51  45 3.57  76 3.60  30 3.69  17 3.72  48 3.88  34 3.92
  14  0.577  0.150  0.648- 189 2.88 109 2.90 157 2.97  91 3.02  84 3.08 205 3.14 113 3.15 129 3.29
                           173 3.31  97 3.54  77 3.58  31 3.62 208 3.74  44 3.78  35 3.79  61 3.80
  15  0.571  0.648  0.137- 158 2.95 190 2.96  87 2.97 110 2.98  88 3.02 206 3.02 114 3.09 130 3.36
                            98 3.41 174 3.48  78 3.60  47 3.63  28 3.67  19 3.72  32 3.79  50 3.79
  16  0.570  0.649  0.640- 111 2.93 159 2.97  86 3.00 191 3.00  89 3.03 207 3.05 115 3.10 131 3.29
                            99 3.41 175 3.41  79 3.60  46 3.66  29 3.69  18 3.74  33 3.77  51 3.81
  17  0.392  0.086  0.897- 145 1.74 112 1.74 179 1.74  85 1.75  65 3.05  75 3.13  45 3.20  48 3.23
                             4 3.66  13 3.72   2 4.29
  18  0.391  0.590  0.398- 115 1.74 146 1.74 176 1.75  86 1.76  66 3.06  72 3.13  46 3.21  51 3.24
                             1 3.50  16 3.74   3 4.12
  19  0.391  0.588  0.896- 177 1.74 114 1.74 147 1.75  87 1.75  67 3.06  73 3.13  47 3.20  50 3.24
                             2 3.67  15 3.72   4 4.26
  20  0.893  0.087  0.396- 117 1.74 182 1.75 148 1.75  80 1.75  68 3.06  78 3.11  40 3.19  53 3.24
                             7 3.68  10 3.73   5 4.28
  21  0.891  0.088  0.897- 116 1.74 149 1.74 183 1.74  81 1.76  69 3.05  79 3.13  41 3.20  52 3.24
                             9 3.64   8 3.66   6 4.26
  22  0.891  0.588  0.397- 119 1.74 180 1.75 150 1.75  82 1.75  70 3.06  76 3.14  42 3.20  55 3.24
                             5 3.67  12 3.71   7 4.21
  23  0.891  0.587  0.897- 118 1.74 181 1.74 151 1.75  83 1.76  71 3.05  77 3.13  43 3.20  54 3.24
                             6 3.67  11 3.71   8 4.29
  24  0.109  0.412  0.103- 121 1.74 186 1.74 152 1.75  92 1.75  72 3.06  66 3.13  36 3.21  57 3.24
                            11 3.63   6 3.72   9 4.20
  25  0.109  0.413  0.603- 120 1.74 187 1.75 153 1.75  93 1.76  73 3.06  67 3.13  37 3.19  56 3.25
                            12 3.67   5 3.71  10 4.29
  26  0.104  0.909  0.102- 123 1.73 154 1.74  94 1.74 184 1.79  74 3.05  64 3.14  38 3.17   8 3.76
                             9 3.80  11 4.28
  27  0.108  0.912  0.604- 122 1.74 155 1.74 185 1.74  95 1.75  75 3.05  65 3.14  39 3.20  58 3.24
                            10 3.68   7 3.71  12 4.24
  28  0.609  0.413  0.104- 125 1.74 190 1.74 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.24
                            15 3.67   2 3.70  13 4.20
  29  0.609  0.412  0.603- 191 1.74 157 1.75 124 1.75  89 1.75  77 3.05  71 3.14  33 3.21  60 3.23
                            16 3.69   1 3.76  14 4.31
  30  0.610  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.76  78 3.05  68 3.12  34 3.20  63 3.24
                            13 3.69   4 3.73  15 4.25
  31  0.609  0.913  0.602- 126 1.74 159 1.74 189 1.75  91 1.76  79 3.06  69 3.13  35 3.22  62 3.24
                            14 3.62   3 3.65  16 4.28
  32  0.383  0.401  0.085-  88 1.59 130 1.61 193 1.63 160 1.63  48 2.96  57 3.08  28 3.20   2 3.63
                            15 3.79
  33  0.383  0.403  0.586-  89 1.59 131 1.61 161 1.63 192 1.63  49 2.99  56 3.07  29 3.21   1 3.69
                            16 3.77
  34  0.384  0.897  0.083-  90 1.58 162 1.62 195 1.62 128 1.64  50 2.97  59 3.07  64 3.15  30 3.20
                             4 3.66  13 3.92
  35  0.382  0.902  0.584-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.99  58 3.07  31 3.22   3 3.65
                            14 3.79
  36  0.883  0.400  0.085-  92 1.60 134 1.61 164 1.63 197 1.63  52 2.98  61 3.08  24 3.21   6 3.66
                            11 3.72
  37  0.884  0.400  0.586-  93 1.59 135 1.61 165 1.63 196 1.63  53 2.98  60 3.10  25 3.19   5 3.65
                            12 3.79
  38  0.881  0.900  0.084-  94 1.60 132 1.61 166 1.62 199 1.63  54 2.99  63 3.07  26 3.17   8 3.69
                             9 3.80
  39  0.883  0.900  0.587-  95 1.59 133 1.61 167 1.63 198 1.63  55 2.98  62 3.08  27 3.20   7 3.63
                            10 3.79
  40  0.119  0.101  0.416-  80 1.59 138 1.61 168 1.62 201 1.63  56 2.98  49 3.08  20 3.19  10 3.68
                             7 3.86
  41  0.117  0.100  0.914-  81 1.59 139 1.61 169 1.62 200 1.64  57 2.99  48 3.07  21 3.20   9 3.69
                             8 3.80
  42  0.116  0.599  0.415-  82 1.59 136 1.61 170 1.63 203 1.63  58 2.97  51 3.07  22 3.20  12 3.64
                             5 3.76
  43  0.117  0.600  0.915-  83 1.59 137 1.61 171 1.63 202 1.63  59 2.99  50 3.07  23 3.20  11 3.67
                             6 3.78
  44  0.623  0.099  0.415- 142 1.60  84 1.61 205 1.62 172 1.62  60 2.99  53 3.07  14 3.78   3 3.89

  45  0.617  0.100  0.914-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.98  52 3.08  17 3.20  13 3.57
                             4 3.78
  46  0.617  0.601  0.416-  86 1.60 140 1.61 174 1.62 207 1.63  62 2.98  55 3.08  18 3.21   1 3.60
                            16 3.66
  47  0.617  0.600  0.914-  87 1.59 141 1.61 175 1.63 206 1.63  63 2.99  54 3.08  19 3.20  15 3.63
                             2 3.78
  48  0.328  0.200  0.075- 112 1.58 160 1.62 200 1.62  96 1.65  32 2.96  64 3.05  41 3.07  17 3.23
                            13 3.88   1 4.00   9 4.22
  49  0.326  0.203  0.585- 113 1.60  97 1.61 201 1.62 161 1.62  33 2.99  65 3.08  40 3.08   2 3.85
                            14 3.93  10 4.05
  50  0.327  0.697  0.078- 114 1.58  98 1.62 202 1.62 162 1.63  34 2.97  43 3.07  66 3.09  19 3.24
                            15 3.79   3 3.91  11 4.15
  51  0.327  0.701  0.579- 115 1.59  99 1.63 203 1.63 163 1.63  35 2.99  42 3.07  67 3.10  18 3.24
                            16 3.81   4 3.88  12 4.09
  52  0.828  0.199  0.078- 116 1.59 204 1.63 164 1.63 100 1.63  36 2.98  45 3.08  68 3.10  21 3.24
                             9 3.64   5 3.92  13 3.96
  53  0.833  0.199  0.579- 117 1.59 101 1.62 165 1.62 205 1.63  37 2.98  44 3.07  69 3.10  20 3.24
                            10 3.72   6 3.90  14 4.14
  54  0.827  0.698  0.078- 118 1.59 102 1.63 206 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.77   7 3.94  15 4.07
  55  0.828  0.698  0.578- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.98  46 3.08  71 3.10  22 3.24
                            12 3.77   8 3.86  16 4.11
  56  0.174  0.302  0.422- 120 1.58 104 1.62 192 1.63 168 1.63  40 2.98  33 3.07  72 3.10  25 3.25
                             5 3.79   9 3.93   1 4.14
  57  0.172  0.302  0.922- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.99  32 3.08  73 3.10  24 3.24
                             6 3.77  10 3.89   2 4.09
  58  0.171  0.800  0.422- 122 1.58 170 1.62 194 1.63 106 1.63  42 2.97  35 3.07  74 3.08  27 3.24
                             7 3.77  11 3.93   3 4.17
  59  0.173  0.802  0.922- 123 1.59 107 1.62 171 1.62 195 1.63  43 2.99  34 3.07  75 3.09   8 3.82
                            12 3.92   4 4.14
  60  0.671  0.301  0.423- 124 1.59 196 1.62 108 1.63 172 1.63  44 2.99  37 3.10  76 3.10  29 3.23
                             1 3.85  13 3.96   5 4.13
  61  0.672  0.302  0.923- 125 1.59 109 1.62 197 1.63 173 1.63  45 2.98  36 3.08  77 3.10  28 3.24
                             2 3.77  14 3.80   6 4.12
  62  0.673  0.802  0.422- 126 1.59 198 1.62 110 1.63 174 1.63  46 2.98  39 3.08  78 3.10  31 3.24
                             3 3.68  15 3.93   7 4.05
  63  0.672  0.801  0.921- 127 1.59 111 1.63 199 1.63 175 1.63  47 2.99  38 3.07  79 3.10  30 3.24
                             4 3.74  16 3.87   8 4.09
  64  0.318  0.077  0.185- 184 1.57 128 1.59  96 1.60 144 1.71  48 3.05  26 3.14  34 3.15   1 3.93
                            13 4.08   9 4.15
  65  0.322  0.084  0.700- 185 1.59 145 1.60 129 1.63  97 1.65  17 3.05  49 3.08  27 3.14   2 3.64
                            14 4.02  10 4.03
  66  0.322  0.584  0.199- 186 1.59 146 1.60 130 1.63  98 1.64  18 3.06  50 3.09  24 3.13   3 3.53
                            15 4.02  11 4.05
  67  0.322  0.585  0.699- 187 1.59 147 1.60 131 1.63  99 1.65  19 3.06  51 3.10  25 3.13   4 3.59
                            16 3.98  12 4.03
  68  0.823  0.084  0.199- 188 1.60 148 1.60 132 1.63 100 1.65  20 3.06  52 3.10  30 3.12   5 3.63
                             9 3.91  13 3.96
  69  0.823  0.084  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.62
                            14 3.95  10 3.97
  70  0.822  0.584  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.06  54 3.10  28 3.13   7 3.60
                            11 3.94  15 4.03
  71  0.823  0.583  0.699- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.14   8 3.61
                            12 3.98  16 4.06
  72  0.178  0.417  0.301- 176 1.60 152 1.60 136 1.63 104 1.65  24 3.06  56 3.10  18 3.13   9 3.60
                             1 3.97   5 3.99
  73  0.177  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.65  25 3.06  57 3.10  19 3.13  10 3.62
                             6 3.99   2 4.05
  74  0.172  0.912  0.299- 154 1.60 178 1.61 138 1.62 106 1.63  26 3.05  58 3.08  11 3.61   7 3.97
                             3 4.19
  75  0.178  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.09  17 3.13  12 3.62
                             8 3.99   4 4.07
  76  0.676  0.417  0.302- 180 1.59 156 1.60 140 1.63 108 1.65  28 3.06  60 3.10  22 3.14  13 3.60
                             1 3.90   5 4.06
  77  0.677  0.416  0.801- 181 1.59 157 1.60 141 1.63 109 1.65  29 3.05  61 3.10  23 3.13  14 3.58
                             2 3.99   6 4.05
  78  0.681  0.915  0.299- 182 1.59 158 1.60 142 1.63 110 1.64  30 3.05  62 3.10  20 3.11  15 3.60
                             7 3.99   3 4.01
  79  0.678  0.916  0.800- 183 1.60 159 1.60 143 1.63 111 1.65  31 3.06  63 3.10  21 3.13  16 3.60
                             4 3.96   8 4.01
  80  0.011  0.074  0.423-  40 1.59  20 1.75  10 3.03   7 3.06
  81  0.010  0.076  0.925-  41 1.59  21 1.76   9 2.97   8 3.04
  82  0.009  0.574  0.424-  42 1.59  22 1.75  12 2.98   5 3.00
  83  0.009  0.575  0.925-  43 1.59  23 1.76  11 2.98   6 3.02
  84  0.516  0.070  0.427-  44 1.61 208 1.82   3 3.05  14 3.08
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.94   4 3.01
  86  0.509  0.577  0.426-  46 1.60  18 1.76   1 2.83  16 3.00
  87  0.509  0.576  0.924-  47 1.59  19 1.75  15 2.97   2 3.02
  88  0.491  0.426  0.076-  32 1.59  28 1.76   2 2.96  15 3.02
  89  0.491  0.425  0.576-  33 1.59  29 1.75   1 3.01  16 3.03
  90  0.492  0.925  0.076-  34 1.58  30 1.76   4 3.02  13 3.10
  91  0.490  0.925  0.574-  35 1.60  31 1.76   3 2.96  14 3.02
  92  0.990  0.425  0.075-  36 1.60  24 1.75  11 2.97   6 2.99
  93  0.990  0.424  0.573-  37 1.59  25 1.76   5 2.95  12 3.03
  94  0.989  0.925  0.074-  38 1.60  26 1.74   8 3.02   9 3.07
  95  0.990  0.925  0.577-  39 1.59  27 1.75   7 2.97  10 3.03
  96  0.353  0.170  0.164-  64 1.60  48 1.65   1 3.16  13 3.50
  97  0.351  0.178  0.674-  49 1.61  65 1.65   2 2.91  14 3.54
  98  0.354  0.672  0.168-  50 1.62  66 1.64   3 2.92  15 3.41
  99  0.354  0.676  0.669-  51 1.63  67 1.65   4 2.92  16 3.41
 100  0.854  0.173  0.168-  52 1.63  68 1.65   5 2.98   9 3.28
 101  0.857  0.172  0.669-  53 1.62  69 1.65   6 2.97  10 3.35
 102  0.854  0.673  0.168-  54 1.63  70 1.65   7 2.98  11 3.37
 103  0.854  0.672  0.668-  55 1.62  71 1.64   8 2.94  12 3.38
 104  0.148  0.328  0.332-  56 1.62  72 1.65   9 2.95   5 3.41
 105  0.146  0.328  0.832-  57 1.62  73 1.65  10 2.96   6 3.39
 106  0.140  0.825  0.332-  74 1.63  58 1.63  11 3.00   7 3.34
 107  0.145  0.828  0.833-  59 1.62  75 1.64  12 2.98   8 3.40
 108  0.645  0.327  0.333-  60 1.63  76 1.65  13 2.99   1 3.41
 109  0.645  0.328  0.833-  61 1.62  77 1.65  14 2.90   2 3.39
 110  0.648  0.827  0.332-  62 1.63  78 1.64  15 2.98   3 3.34
 111  0.645  0.827  0.830-  63 1.63  79 1.65  16 2.93   4 3.36
 112  0.387  0.160  0.007-  48 1.58  17 1.74  13 3.12
 113  0.386  0.162  0.517-  49 1.60 208 1.81  14 3.15
 114  0.385  0.659  0.008-  50 1.58  19 1.74  15 3.09
 115  0.384  0.662  0.509-  51 1.59  18 1.74  16 3.10
 116  0.886  0.159  0.009-  52 1.59  21 1.74   9 2.93
 117  0.889  0.158  0.509-  53 1.59  20 1.74  10 3.03
 118  0.885  0.659  0.008-  54 1.59  23 1.74  11 3.06
 119  0.885  0.660  0.508-  55 1.59  22 1.74  12 3.07
 120  0.116  0.341  0.492-  56 1.58  25 1.74   5 3.08
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.07
 122  0.114  0.839  0.493-  58 1.58  27 1.74   7 3.07
 123  0.118  0.844  0.995-  59 1.59  26 1.73   8 3.16
 124  0.611  0.338  0.490-  60 1.59  29 1.75   1 3.12
 125  0.615  0.340  0.993-  61 1.59  28 1.74   2 3.07
 126  0.614  0.841  0.491-  62 1.59  31 1.74   3 2.95
 127  0.615  0.841  0.991-  63 1.59  30 1.74   4 3.04
 128  0.375  0.002  0.154-  64 1.59  34 1.64  13 3.47
 129  0.375  0.007  0.652-  35 1.61  65 1.63  14 3.29
 130  0.374  0.504  0.155-  32 1.61  66 1.63  15 3.36
 131  0.375  0.506  0.653-  33 1.61  67 1.63  16 3.29
 132  0.874  0.004  0.154-  38 1.61  68 1.63   9 3.28
 133  0.875  0.003  0.656-  39 1.61  69 1.63  10 3.32
 134  0.875  0.504  0.154-  36 1.61  70 1.63  11 3.26
 135  0.876  0.503  0.655-  37 1.61  71 1.63  12 3.32
 136  0.126  0.496  0.347-  42 1.61  72 1.63   5 3.31
 137  0.126  0.497  0.846-  43 1.61  73 1.63   6 3.33
 138  0.131  1.000  0.348-  40 1.61  74 1.62   7 3.45
 139  0.126  0.997  0.845-  41 1.61  75 1.63   8 3.34
 140  0.623  0.496  0.347-  46 1.61  76 1.63   1 3.15
 141  0.625  0.497  0.845-  47 1.61  77 1.63   2 3.33
 142  0.632  0.998  0.344-  44 1.60  78 1.63   3 3.44
 143  0.626  0.997  0.845-  45 1.61  79 1.63   4 3.31
 144  0.364  0.135  0.309-  64 1.71 208 2.01   1 3.19
 145  0.373  0.135  0.816-  65 1.60  17 1.74   2 3.01
 146  0.373  0.638  0.316-  66 1.60  18 1.74   3 2.84
 147  0.373  0.638  0.815-  67 1.60  19 1.75   4 2.95
 148  0.873  0.136  0.316-  68 1.60  20 1.75   5 2.98
 149  0.872  0.137  0.816-  69 1.60  21 1.74   6 2.96
 150  0.873  0.637  0.315-  70 1.60  22 1.75   7 2.92
 151  0.873  0.636  0.816-  71 1.60  23 1.75   8 2.98
 152  0.128  0.364  0.185-  72 1.60  24 1.75   9 2.92
 153  0.127  0.364  0.684-  73 1.60  25 1.75  10 2.99
 154  0.121  0.860  0.183-  74 1.60  26 1.74  11 2.99
 155  0.128  0.863  0.685-  75 1.60  27 1.74  12 2.95
 156  0.626  0.364  0.186-  76 1.60  28 1.75  13 2.92
 157  0.627  0.362  0.685-  77 1.60  29 1.75  14 2.97
 158  0.630  0.862  0.183-  78 1.60  30 1.75  15 2.95
 159  0.627  0.864  0.684-  79 1.60  31 1.74  16 2.97
 160  0.364  0.321  0.128-  48 1.62  32 1.63   1 3.40
 161  0.363  0.324  0.630-  49 1.62  33 1.63   2 3.45
 162  0.363  0.820  0.127-  34 1.62  50 1.63   3 3.49
 163  0.362  0.823  0.627-  35 1.63  51 1.63   4 3.45
 164  0.864  0.320  0.128-  52 1.63  36 1.63   5 3.45
 165  0.868  0.321  0.629-  53 1.62  37 1.63   6 3.43
 166  0.863  0.820  0.127-  38 1.62  54 1.63   7 3.51
 167  0.864  0.820  0.629-  39 1.63  55 1.63   8 3.38
 168  0.139  0.180  0.373-  40 1.62  56 1.63   9 3.50
 169  0.136  0.180  0.872-  41 1.62  57 1.63  10 3.41
 170  0.136  0.679  0.372-  58 1.62  42 1.63  11 3.45
 171  0.136  0.680  0.874-  59 1.62  43 1.63  12 3.48
 172  0.634  0.179  0.372-  44 1.62  60 1.63  13 3.51
 173  0.636  0.180  0.872-  45 1.63  61 1.63  14 3.31
 174  0.637  0.680  0.373-  46 1.62  62 1.63  15 3.48
 175  0.636  0.680  0.871-  63 1.63  47 1.63  16 3.41
 176  0.299  0.470  0.344-  72 1.60  18 1.75   1 2.84
 177  0.298  0.469  0.843-  73 1.60  19 1.74   2 2.97
 178  0.294  0.957  0.337-  74 1.61 208 1.81   3 3.03
 179  0.298  0.968  0.845-  75 1.60  17 1.74   4 2.98
 180  0.797  0.469  0.345-  76 1.59  22 1.75   5 2.99
 181  0.797  0.468  0.844-  77 1.59  23 1.74   6 2.98
 182  0.801  0.966  0.343-  78 1.59  20 1.75   7 2.93
 183  0.798  0.968  0.843-  79 1.60  21 1.74   8 2.93
 184  0.201  0.031  0.160-  64 1.57  26 1.79   9 3.12
 185  0.201  0.031  0.657-  65 1.59  27 1.74  10 2.97
 186  0.202  0.532  0.157-  66 1.59  24 1.74  11 2.96
 187  0.202  0.533  0.656-  67 1.59  25 1.75  12 2.97
 188  0.702  0.032  0.156-  68 1.60  30 1.74  13 2.92
 189  0.702  0.032  0.656-  69 1.60  31 1.75  14 2.88
 190  0.702  0.532  0.157-  70 1.60  28 1.74  15 2.96
 191  0.703  0.530  0.655-  71 1.60  29 1.74  16 3.00
 192  0.296  0.350  0.478-  56 1.63  33 1.63   1 3.08
 193  0.295  0.350  0.978-  32 1.63  57 1.63   2 3.03
 194  0.293  0.851  0.476-  58 1.63  35 1.63   3 3.08
 195  0.295  0.850  0.977-  34 1.62  59 1.63   4 3.07
 196  0.793  0.349  0.479-  60 1.62  37 1.63   5 3.09
 197  0.794  0.349  0.978-  61 1.63  36 1.63   6 3.05
 198  0.795  0.850  0.479-  62 1.62  39 1.63   7 3.01
 199  0.794  0.850  0.977-  38 1.63  63 1.63   8 3.05
 200  0.206  0.150  0.021-  48 1.62  41 1.64   9 3.13
 201  0.205  0.153  0.524-  49 1.62  40 1.63  10 3.04
 202  0.205  0.650  0.023-  50 1.62  43 1.63  11 3.07
 203  0.204  0.651  0.523-  51 1.63  42 1.63  12 3.03
 204  0.706  0.150  0.022-  52 1.63  45 1.63  13 2.92
 205  0.710  0.152  0.522-  44 1.62  53 1.63  14 3.14
 206  0.705  0.650  0.021-  54 1.63  47 1.63  15 3.02
 207  0.705  0.650  0.523-  46 1.63  55 1.63  16 3.05
 208  0.393  0.081  0.404- 113 1.81 178 1.81  84 1.82 144 2.01   3 3.68  14 3.74


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)
     0.434243122  0.367899529  0.363879145
     0.430995825  0.353434757  0.863967622
     0.433802271  0.844327366  0.361874467
     0.432221567  0.851366866  0.860061094
     0.931008827  0.352771002  0.362212865
     0.930611273  0.351865172  0.861633240
     0.928250921  0.849212550  0.363511311
     0.927348774  0.850966180  0.857946501
     0.061925017  0.151526439  0.136633541
     0.069464668  0.147991958  0.639963676
     0.066077725  0.643722269  0.137424516
     0.069254068  0.648443816  0.637873696
     0.578683076  0.151590587  0.136187588
     0.576815005  0.149800632  0.647594762
     0.571069257  0.648113333  0.137041186
     0.570172308  0.649306578  0.640088130
     0.392023446  0.086197921  0.896607703
     0.390981109  0.590320671  0.398190638
     0.391026954  0.587951486  0.896306906
     0.892818013  0.086754046  0.396467835
     0.890947351  0.087692785  0.896785277
     0.890728681  0.587726699  0.396994522
     0.890795997  0.587210738  0.896920619
     0.108785032  0.412439016  0.103018171
     0.109115262  0.412863398  0.602623472
     0.104096009  0.908764901  0.102067882
     0.108313878  0.911612290  0.603944888
     0.608774260  0.412567785  0.103706048
     0.608590428  0.411680885  0.603425390
     0.610329010  0.911904866  0.102712332
     0.608547281  0.912801679  0.602247218
     0.383183172  0.401340442  0.085418140
     0.383349425  0.402624147  0.586139221
     0.383990594  0.897302660  0.083438853
     0.381990151  0.901790535  0.584044065
     0.882840954  0.400253869  0.085221758
     0.884080147  0.400193386  0.585585514
     0.881434192  0.899999994  0.084267112
     0.883014981  0.900012872  0.586568885
     0.118651551  0.101167034  0.415711478
     0.116511578  0.099840745  0.913508089
     0.116433276  0.599280404  0.415136973
     0.116660931  0.599502713  0.915193720
     0.623392945  0.099234943  0.415269994
     0.617478839  0.099511595  0.914048070
     0.616993127  0.600765017  0.415780631
     0.616774786  0.599917771  0.914074353
     0.327813814  0.199643354  0.074835769
     0.326104239  0.203203716  0.584684586
     0.327221913  0.697257493  0.077685982
     0.326757586  0.700578374  0.578739930
     0.827930237  0.198512281  0.078131399
     0.832567412  0.198994100  0.579324604
     0.827404874  0.698266008  0.077747682
     0.827714276  0.698061231  0.578455107
     0.173789425  0.302416922  0.422062284
     0.172270392  0.302214119  0.921705136
     0.170586265  0.800490859  0.422336571
     0.172679107  0.801825624  0.922177956
     0.671190164  0.301466425  0.422548659
     0.672056889  0.301866297  0.922502385
     0.672922178  0.801949382  0.422013934
     0.671737340  0.801465274  0.920542537
     0.317787860  0.077344733  0.185185537
     0.321609774  0.084138085  0.700272061
     0.322152696  0.583650168  0.199430533
     0.322204403  0.585433220  0.699182778
     0.822672917  0.083770713  0.199453555
     0.822917111  0.083569106  0.699670612
     0.822487975  0.583561940  0.199155026
     0.823153003  0.582719868  0.699287125
     0.178090068  0.417247448  0.301123081
     0.177493110  0.417007098  0.800401987
     0.171997926  0.911678163  0.298996886
     0.177539385  0.916353724  0.801226798
     0.676427682  0.416910599  0.301721525
     0.677073548  0.416477398  0.800907108
     0.680981227  0.915109607  0.299454722
     0.677674465  0.916403560  0.799682322
     0.010611002  0.074034465  0.423099531
     0.009601713  0.075795633  0.924510428
     0.008555870  0.574303382  0.424215507
     0.009141271  0.574845835  0.924979516
     0.516148986  0.069852089  0.426611996
     0.510240545  0.074102027  0.924596063
     0.509255996  0.577392533  0.425823191
     0.509354534  0.575723357  0.924255584
     0.490700838  0.425638074  0.075745612
     0.490974637  0.425458490  0.576487721
     0.491883699  0.924537163  0.076061944
     0.489859340  0.925080023  0.574402312
     0.990431511  0.424613661  0.075348925
     0.990318615  0.424359406  0.573075729
     0.989204405  0.925147104  0.074301434
     0.990439662  0.924541282  0.576546466
     0.353017380  0.170192363  0.163832232
     0.350894419  0.177514404  0.674135030
     0.354399354  0.672204143  0.167951377
     0.353548636  0.675549616  0.669235685
     0.854127083  0.172914111  0.168380808
     0.856736600  0.172427841  0.668803927
     0.853550036  0.672584729  0.167875150
     0.854323809  0.671584190  0.667928333
     0.147517987  0.327553978  0.331675318
     0.146152588  0.328195205  0.831931458
     0.139848847  0.825180695  0.331656767
     0.145268640  0.827828726  0.832778193
     0.645082463  0.327392774  0.332600240
     0.645273098  0.328056022  0.832799327
     0.647656135  0.827280370  0.331521033
     0.645477078  0.827172193  0.830454767
     0.386684261  0.160364504  0.007406404
     0.386231131  0.162284571  0.517054296
     0.384589076  0.659405752  0.007539933
     0.384362307  0.661808618  0.508855685
     0.885657147  0.158950728  0.008677488
     0.888766860  0.158473171  0.508725118
     0.885305144  0.659483522  0.008244460
     0.884871296  0.659756607  0.508121734
     0.116462957  0.341102547  0.491950117
     0.115139438  0.340876434  0.991982411
     0.114102995  0.839240054  0.493002555
     0.118399875  0.843917896  0.994512148
     0.610980892  0.338180320  0.490434797
     0.614852671  0.340047314  0.992847593
     0.614179904  0.841317605  0.490562313
     0.614699004  0.841131421  0.990644444
     0.375024710  0.002043831  0.153564226
     0.374555977  0.006543673  0.651576804
     0.374221413  0.503591565  0.155020806
     0.374779170  0.506464862  0.652809613
     0.874097778  0.003630189  0.153522389
     0.874566490  0.003024112  0.655722427
     0.874609345  0.503695445  0.153931840
     0.876006151  0.503273754  0.655015144
     0.125582913  0.496245870  0.346727670
     0.125661100  0.497021699  0.845850984
     0.131145875  0.999619639  0.348242430
     0.125544259  0.996719123  0.845495626
     0.623329332  0.495932918  0.347013760
     0.625021914  0.496635113  0.845074200
     0.631675516  0.997738316  0.344454581
     0.626148872  0.996731086  0.844951101
     0.363687195  0.135273405  0.309384088
     0.373088295  0.135239253  0.815873839
     0.372563138  0.638014657  0.315700776
     0.372630324  0.637578657  0.815256842
     0.872966256  0.136438092  0.315547846
     0.871873741  0.137214486  0.815892076
     0.872764255  0.636634799  0.315322838
     0.872760576  0.636410634  0.815502423
     0.127881092  0.363812552  0.184921672
     0.127075310  0.363948471  0.684276467
     0.121156882  0.860307404  0.183386856
     0.127634137  0.862560166  0.685220034
     0.626058345  0.363635804  0.185531643
     0.626948666  0.362218058  0.684573327
     0.629839310  0.861942828  0.183377160
     0.627459336  0.863655783  0.683560891
     0.364408083  0.321138013  0.127957574
     0.362795786  0.324487831  0.630447568
     0.363442072  0.819795162  0.127372059
     0.361692046  0.822673917  0.627044230
     0.863837030  0.320482824  0.127713025
     0.868220736  0.320850484  0.628816724
     0.863260777  0.820429558  0.126793930
     0.863712710  0.820185965  0.628845414
     0.138904925  0.180197476  0.372716475
     0.136241338  0.179983147  0.871766323
     0.136105985  0.678768155  0.372459023
     0.135967128  0.680242204  0.873786230
     0.633759234  0.178813902  0.372124393
     0.635815400  0.179541761  0.871865553
     0.636683677  0.679861796  0.372854869
     0.635833781  0.679511010  0.871401293
     0.298595976  0.469967370  0.344313333
     0.297910014  0.468521253  0.843223238
     0.293809873  0.957120504  0.336927669
     0.298069212  0.967632212  0.845170659
     0.796664579  0.468741943  0.344537482
     0.797478701  0.467854044  0.843755570
     0.801341666  0.966124588  0.342635343
     0.798149296  0.967905350  0.843116873
     0.201164870  0.030736089  0.160250711
     0.201490890  0.031045334  0.656905354
     0.201837744  0.532111360  0.156589477
     0.201914435  0.532691304  0.655988039
     0.702226304  0.032179185  0.156491802
     0.702223592  0.032424730  0.655663466
     0.702107442  0.531717756  0.156544314
     0.702776867  0.530087220  0.655404155
     0.296305699  0.349976714  0.477637385
     0.294746013  0.349794175  0.978068132
     0.293330943  0.850888772  0.476381187
     0.295485079  0.850023301  0.977468308
     0.793078842  0.348708875  0.479331162
     0.794424562  0.349417908  0.977870546
     0.794947656  0.849918811  0.479037952
     0.794048571  0.849758864  0.976703904
     0.205724167  0.150310275  0.021020684
     0.204984500  0.152908280  0.524363165
     0.204927280  0.649997688  0.022699850
     0.204403900  0.650959029  0.522843833
     0.705635194  0.150328905  0.021723184
     0.710403321  0.151619208  0.522463915
     0.705107433  0.650313608  0.021473658
     0.705211392  0.650490089  0.522899368
     0.392661594  0.080915923  0.404283121

  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) 
   0.43424312  0.36789953  0.36387914
   0.43099582  0.35343476  0.86396762
   0.43380227  0.84432737  0.36187447
   0.43222157  0.85136687  0.86006109
   0.93100883  0.35277100  0.36221286
   0.93061127  0.35186517  0.86163324
   0.92825092  0.84921255  0.36351131
   0.92734877  0.85096618  0.85794650
   0.06192502  0.15152644  0.13663354
   0.06946467  0.14799196  0.63996368
   0.06607773  0.64372227  0.13742452
   0.06925407  0.64844382  0.63787370
   0.57868308  0.15159059  0.13618759
   0.57681500  0.14980063  0.64759476
   0.57106926  0.64811333  0.13704119
   0.57017231  0.64930658  0.64008813
   0.39202345  0.08619792  0.89660770
   0.39098111  0.59032067  0.39819064
   0.39102695  0.58795149  0.89630691
   0.89281801  0.08675405  0.39646783
   0.89094735  0.08769279  0.89678528
   0.89072868  0.58772670  0.39699452
   0.89079600  0.58721074  0.89692062
   0.10878503  0.41243902  0.10301817
   0.10911526  0.41286340  0.60262347
   0.10409601  0.90876490  0.10206788
   0.10831388  0.91161229  0.60394489
   0.60877426  0.41256779  0.10370605
   0.60859043  0.41168088  0.60342539
   0.61032901  0.91190487  0.10271233
   0.60854728  0.91280168  0.60224722
   0.38318317  0.40134044  0.08541814
   0.38334943  0.40262415  0.58613922
   0.38399059  0.89730266  0.08343885
   0.38199015  0.90179054  0.58404406
   0.88284095  0.40025387  0.08522176
   0.88408015  0.40019339  0.58558551
   0.88143419  0.89999999  0.08426711
   0.88301498  0.90001287  0.58656889
   0.11865155  0.10116703  0.41571148
   0.11651158  0.09984075  0.91350809
   0.11643328  0.59928040  0.41513697
   0.11666093  0.59950271  0.91519372
   0.62339294  0.09923494  0.41526999
   0.61747884  0.09951160  0.91404807
   0.61699313  0.60076502  0.41578063
   0.61677479  0.59991777  0.91407435
   0.32781381  0.19964335  0.07483577
   0.32610424  0.20320372  0.58468459
   0.32722191  0.69725749  0.07768598
   0.32675759  0.70057837  0.57873993
   0.82793024  0.19851228  0.07813140
   0.83256741  0.19899410  0.57932460
   0.82740487  0.69826601  0.07774768
   0.82771428  0.69806123  0.57845511
   0.17378942  0.30241692  0.42206228
   0.17227039  0.30221412  0.92170514
   0.17058627  0.80049086  0.42233657
   0.17267911  0.80182562  0.92217796
   0.67119016  0.30146643  0.42254866
   0.67205689  0.30186630  0.92250238
   0.67292218  0.80194938  0.42201393
   0.67173734  0.80146527  0.92054254
   0.31778786  0.07734473  0.18518554
   0.32160977  0.08413808  0.70027206
   0.32215270  0.58365017  0.19943053
   0.32220440  0.58543322  0.69918278
   0.82267292  0.08377071  0.19945355
   0.82291711  0.08356911  0.69967061
   0.82248797  0.58356194  0.19915503
   0.82315300  0.58271987  0.69928713
   0.17809007  0.41724745  0.30112308
   0.17749311  0.41700710  0.80040199
   0.17199793  0.91167816  0.29899689
   0.17753939  0.91635372  0.80122680
   0.67642768  0.41691060  0.30172152
   0.67707355  0.41647740  0.80090711
   0.68098123  0.91510961  0.29945472
   0.67767446  0.91640356  0.79968232
   0.01061100  0.07403446  0.42309953
   0.00960171  0.07579563  0.92451043
   0.00855587  0.57430338  0.42421551
   0.00914127  0.57484584  0.92497952
   0.51614899  0.06985209  0.42661200
   0.51024055  0.07410203  0.92459606
   0.50925600  0.57739253  0.42582319
   0.50935453  0.57572336  0.92425558
   0.49070084  0.42563807  0.07574561
   0.49097464  0.42545849  0.57648772
   0.49188370  0.92453716  0.07606194
   0.48985934  0.92508002  0.57440231
   0.99043151  0.42461366  0.07534893
   0.99031862  0.42435941  0.57307573
   0.98920441  0.92514710  0.07430143
   0.99043966  0.92454128  0.57654647
   0.35301738  0.17019236  0.16383223
   0.35089442  0.17751440  0.67413503
   0.35439935  0.67220414  0.16795138
   0.35354864  0.67554962  0.66923569
   0.85412708  0.17291411  0.16838081
   0.85673660  0.17242784  0.66880393
   0.85355004  0.67258473  0.16787515
   0.85432381  0.67158419  0.66792833
   0.14751799  0.32755398  0.33167532
   0.14615259  0.32819521  0.83193146
   0.13984885  0.82518069  0.33165677
   0.14526864  0.82782873  0.83277819
   0.64508246  0.32739277  0.33260024
   0.64527310  0.32805602  0.83279933
   0.64765613  0.82728037  0.33152103
   0.64547708  0.82717219  0.83045477
   0.38668426  0.16036450  0.00740640
   0.38623113  0.16228457  0.51705430
   0.38458908  0.65940575  0.00753993
   0.38436231  0.66180862  0.50885569
   0.88565715  0.15895073  0.00867749
   0.88876686  0.15847317  0.50872512
   0.88530514  0.65948352  0.00824446
   0.88487130  0.65975661  0.50812173
   0.11646296  0.34110255  0.49195012
   0.11513944  0.34087643  0.99198241
   0.11410300  0.83924005  0.49300256
   0.11839987  0.84391790  0.99451215
   0.61098089  0.33818032  0.49043480
   0.61485267  0.34004731  0.99284759
   0.61417990  0.84131760  0.49056231
   0.61469900  0.84113142  0.99064444
   0.37502471  0.00204383  0.15356423
   0.37455598  0.00654367  0.65157680
   0.37422141  0.50359157  0.15502081
   0.37477917  0.50646486  0.65280961
   0.87409778  0.00363019  0.15352239
   0.87456649  0.00302411  0.65572243
   0.87460935  0.50369544  0.15393184
   0.87600615  0.50327375  0.65501514
   0.12558291  0.49624587  0.34672767
   0.12566110  0.49702170  0.84585098
   0.13114587  0.99961964  0.34824243
   0.12554426  0.99671912  0.84549563
   0.62332933  0.49593292  0.34701376
   0.62502191  0.49663511  0.84507420
   0.63167552  0.99773832  0.34445458
   0.62614887  0.99673109  0.84495110
   0.36368720  0.13527340  0.30938409
   0.37308830  0.13523925  0.81587384
   0.37256314  0.63801466  0.31570078
   0.37263032  0.63757866  0.81525684
   0.87296626  0.13643809  0.31554785
   0.87187374  0.13721449  0.81589208
   0.87276426  0.63663480  0.31532284
   0.87276058  0.63641063  0.81550242
   0.12788109  0.36381255  0.18492167
   0.12707531  0.36394847  0.68427647
   0.12115688  0.86030740  0.18338686
   0.12763414  0.86256017  0.68522003
   0.62605835  0.36363580  0.18553164
   0.62694867  0.36221806  0.68457333
   0.62983931  0.86194283  0.18337716
   0.62745934  0.86365578  0.68356089
   0.36440808  0.32113801  0.12795757
   0.36279579  0.32448783  0.63044757
   0.36344207  0.81979516  0.12737206
   0.36169205  0.82267392  0.62704423
   0.86383703  0.32048282  0.12771303
   0.86822074  0.32085048  0.62881672
   0.86326078  0.82042956  0.12679393
   0.86371271  0.82018596  0.62884541
   0.13890493  0.18019748  0.37271648
   0.13624134  0.17998315  0.87176632
   0.13610598  0.67876815  0.37245902
   0.13596713  0.68024220  0.87378623
   0.63375923  0.17881390  0.37212439
   0.63581540  0.17954176  0.87186555
   0.63668368  0.67986180  0.37285487
   0.63583378  0.67951101  0.87140129
   0.29859598  0.46996737  0.34431333
   0.29791001  0.46852125  0.84322324
   0.29380987  0.95712050  0.33692767
   0.29806921  0.96763221  0.84517066
   0.79666458  0.46874194  0.34453748
   0.79747870  0.46785404  0.84375557
   0.80134167  0.96612459  0.34263534
   0.79814930  0.96790535  0.84311687
   0.20116487  0.03073609  0.16025071
   0.20149089  0.03104533  0.65690535
   0.20183774  0.53211136  0.15658948
   0.20191443  0.53269130  0.65598804
   0.70222630  0.03217918  0.15649180
   0.70222359  0.03242473  0.65566347
   0.70210744  0.53171776  0.15654431
   0.70277687  0.53008722  0.65540416
   0.29630570  0.34997671  0.47763739
   0.29474601  0.34979417  0.97806813
   0.29333094  0.85088877  0.47638119
   0.29548508  0.85002330  0.97746831
   0.79307884  0.34870888  0.47933116
   0.79442456  0.34941791  0.97787055
   0.79494766  0.84991881  0.47903795
   0.79404857  0.84975886  0.97670390
   0.20572417  0.15031028  0.02102068
   0.20498450  0.15290828  0.52436316
   0.20492728  0.64999769  0.02269985
   0.20440390  0.65095903  0.52284383
   0.70563519  0.15032891  0.02172318
   0.71040332  0.15161921  0.52246391
   0.70510743  0.65031361  0.02147366
   0.70521139  0.65049009  0.52289937
   0.39266159  0.08091592  0.40428312

 position of ions in cartesian coordinates  (Angst):
   3.59268375  2.87488162  5.00614966
   1.61246347 -0.99428581 11.88623001
   1.87821942 10.05335442  4.97856985
  -0.14748872  6.52142459 11.83248508
  10.93169240  2.65956790  4.98322543
   8.94703851 -1.00084121 11.85411423
   9.09808860 10.11485847  5.00108910
   7.11624862  6.53084050 11.80339308
  -0.18078805  1.28073216  1.87976685
  -2.05520660 -2.44775207  8.80444506
  -1.89584139  8.67588732  1.89064887
  -3.85248700  5.09258221  8.77569168
   7.39155717  1.28495309  1.87363155
   5.34097068 -2.47627835  8.90943145
   5.48828447  8.74471289  1.88537512
   3.47436078  5.08938528  8.80615726
   1.87446740 -5.25094711 12.33528332
   2.02159550  5.96878595  5.47819779
   0.05388397  2.29589565 12.33114503
  11.19434390 -1.59054257  5.45449593
   9.17790420 -5.22976615 12.33772633
   9.35727825  5.93851562  5.46174196
   7.37602366  2.28027599 12.33958833
  -0.30058457  5.44941996  1.41729579
  -2.28010100  1.80766232  8.29072875
  -2.15313903 12.91939172  1.40422198
  -4.09344221  9.29747967  8.30890843
   7.02135484  5.44633330  1.42675942
   5.03857738  1.78402575  8.30176131
   5.24960215 12.96190018  1.41308815
   3.23772219  9.32776044  8.28555235
   3.82933266  5.41105178  1.17515938
   1.83989053  1.77406792  8.06394294
   2.06269801 12.88306903  1.14792889
   0.03043186  9.29511094  8.03511835
  11.15430296  5.39614745  1.17245762
   9.18683958  1.74156083  8.05632519
   9.33753406 12.91757965  1.15932386
   7.36711946  9.24994465  8.06985414
  -0.27593092 -1.51433875  5.71924471
  -2.27815354 -5.16921333 12.56779421
  -2.10021692  5.97976664  5.71134082
  -4.08230003  2.33167402 12.59098466
   7.12753533 -1.54016701  5.71317089
   5.06035091 -5.17810558 12.57522311
   5.22537457  5.99739009  5.72019609
   3.24760670  2.34608872 12.57558471
   3.78659580  2.45549485  1.02957002
   1.72524578 -1.21390705  8.04393047
   1.97434325  9.91708608  1.06878247
  -0.03299567  6.30830373  7.96214552
  11.10458670  2.41442257  1.07491039
   9.18166059 -1.23806637  7.97018930
   9.29843754  9.93180013  1.06963132
   7.31650793  6.27253434  7.95822700
  -0.21818059  1.46539291  5.80661735
  -2.22267987 -2.18606965 12.68056693
  -2.06012236  8.95270744  5.81039093
  -4.01803143  5.32291493 12.68707186
   7.07052290  1.44754918  5.81330877
   5.09757190 -2.19712123 12.69153526
   5.29541847  8.97699452  5.80595217
   3.30125071  5.32943840 12.66457221
   3.64224117 -0.18923405  2.54773192
   1.62949902 -3.84826885  9.63415131
   1.82608060  7.31983917  2.74371068
  -0.16299309  3.69743826  9.61916525
  10.95932986 -0.19679509  2.74402740
   8.97837965 -3.85243252  9.62587673
   9.15769490  7.32052429  2.73992032
   7.18555413  3.65587684  9.62060083
  -0.08877989  4.07515186  4.14276892
  -2.07819058  0.42578228 11.01171141
  -1.95039805 11.52521329  4.11351730
  -3.87929503  7.92821371 11.02305894
   7.21099440  4.06571695  4.15100213
   5.24085677  0.41412899 11.01866073
   5.49232743 11.57346726  4.11981609
   3.45392522  7.94024090 11.00181046
  -1.79038541 -1.97626706  5.82088752
  -3.80150734 -5.61110858 12.71916137
  -3.62675412  5.53790637  5.83624081
  -5.60755607  1.88946317 12.72561496
   5.61716388 -2.06480376  5.86921104
   3.53890302 -5.63719990 12.72033952
   3.69128737  5.57261719  5.85835889
   1.72057196  1.90794425 12.71565530
   5.35540386  5.84703373  1.04208739
   3.37272424  2.18789349  7.93116025
   3.57458100 13.34644869  1.04643941
   1.56516200  9.71570914  7.90246976
  12.68201314  5.83452671  1.03662989
  10.70590427  2.19628156  7.88421900
  10.86540910 13.36847543  1.02221878
   8.89238582  9.69195163  7.93196844
   3.90870924  1.36279741  2.25395900
   1.82595261 -2.25335676  9.27456519
   2.10449991  8.88124823  2.31062907
   0.09049731  5.27115355  9.20716134
  11.22240279  1.37050924  2.31653705
   9.27631341 -2.29091322  9.20122134
   9.41627973  8.88752755  2.30958035
   7.44661608  5.22107354  9.18917515
  -0.33488276  2.50337711  4.56309822
  -2.34260521 -1.13987238 11.44548525
  -2.23948078  9.98610531  4.56284300
  -4.15845830  6.36671289 11.45713440
   6.95163626  2.49419934  4.57582305
   4.96685773 -1.14830243 11.45742515
   5.19316784 10.01866834  4.56097562
   3.18147233  6.37380665 11.42516934
   5.05816635  2.35724821  0.10189528
   3.02192931 -1.33535091  7.11349146
   3.22953171  9.86013559  0.10373234
   1.22794054  6.23563775  7.00069721
  12.36845697  2.32670838  0.11938250
  10.43115462 -1.33184123  6.99890090
  10.56223736  9.85616050  0.11342503
   8.57099227  6.21014192  6.99059971
  -1.47475145  1.53676764  6.76811503
  -3.47784801 -2.11788914 13.64742244
  -3.30765716  9.01935595  6.78259419
  -5.25193738  5.42765048 13.68222587
   5.78676321  1.50389233  6.74726767
   3.84279430 -2.13667384 13.65932538
   4.02096270  9.06841392  6.74902200
   2.04451997  5.41399363 13.62901506
   4.87750562 -1.09060025  2.11269457
   2.87792639 -4.65944688  8.96421530
   3.05351929  6.44031509  2.13273381
   1.07572523  2.84864480  8.98117594
  12.18366900 -1.06644139  2.11211900
  10.19959489 -4.74264047  9.02124964
  10.38844152  6.44982875  2.11775211
   8.42173248  2.78455664  9.01151903
  -1.32356561  4.93000955  4.77018436
  -3.30612753  1.29705593 11.63698628
  -3.06109031 12.48795732  4.79102401
  -5.10620137  8.81337982 11.63209736
   5.96870092  4.92321478  4.77412031
   4.01427435  1.29691513 11.62629949
   4.29376946 12.48732773  4.73891183
   2.23006565  8.81753585 11.62460592
   3.61313270 -0.22508928  4.25642158
   1.74083841 -3.92401223 11.22456892
   1.90736543  7.28828374  4.34332485
  -0.07271049  3.63394843 11.21608044
  11.04570990 -0.25258441  4.34122087
   9.04114892 -3.89444471 11.22481982
   9.24207280  7.27029514  4.33812529
   7.25772109  3.61459214 11.21945908
  -0.17073444  4.12018255  2.54410173
  -2.16486094  0.47591660  9.41408831
  -2.05139428 11.59696321  2.52298616
  -3.95628051  7.96643006  9.42706964
   7.12606808  4.11307082  2.55249355
   5.16362902  0.44772947  9.41817241
   5.39524755 11.62162517  2.52285276
   3.36908829  7.99501949  9.40424361
   3.67430385  3.89445862  1.76040527
   1.64434293  0.27562530  8.67352505
   1.86644940 11.39682097  1.75234991
  -0.15264935  7.79148035  8.62670286
  10.99455903  3.88639254  1.75704084
   9.06868586  0.23284063  8.65108833
   9.18909394 11.41058161  1.74439617
   7.20405801  7.74091778  8.65148305
  -0.09321516 -0.01204165  5.12773123
  -2.11208781 -3.65934737 11.99352241
  -1.92891365  7.48662495  5.12418927
  -3.92591697  3.84807725 12.02131174
   7.16402163 -0.02852244  5.11958552
   5.20815893 -3.66670887 11.99488759
   5.39933091  7.50017907  5.12963522
   3.40951935  3.85449753 11.98850042
   1.31540638  4.55250096  4.73696858
  -0.66950096  0.88769526 11.60083446
  -0.47999203 11.93153749  4.63535863
  -2.47255762  8.37838573 11.62762654
   8.61592539  4.53243801  4.74005235
   6.64976151  0.87377562 11.60815815
   6.90056144 12.02525024  4.71388325
   4.86107400  8.39748962 11.59937112
   2.20047892 -0.70799246  2.20468542
   0.23302604 -4.32993555  9.03752403
   0.41905204  6.85770012  2.15431516
  -1.56391868  3.21979121  9.02490386
   9.55104128 -0.65884555  2.15297137
   7.56901218 -4.30012585  9.02043847
   7.74989123  6.85211146  2.15369381
   5.78570402  3.18489829  9.01687094
   1.18489127  1.77471673  6.57120438
  -0.82340359 -1.88219436 13.45599360
  -0.65785223  9.31588251  6.55392195
  -2.61188271  5.64390960 13.44774138
   8.46075116  1.74328477  6.59450691
   6.49931741 -1.88640934 13.45327527
   6.68407402  9.28189781  6.59047301
   4.69634887  5.64551508 13.43722492
   2.38917605  2.10665518  0.28919681
   0.37132415 -1.52970772  7.21404487
   0.57110061  9.60797235  0.31229832
  -1.42499360  5.97035524  7.19314232
   9.71030844  2.10180562  0.29886162
   7.78818470 -1.53522252  7.18791550
   7.90275966  9.62167639  0.29542871
   5.91359629  5.96289847  7.19390635
   3.85677132 -1.73539540  5.56201650



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


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

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

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


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


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


 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.807 (default was   1.338)
       energy cutoff for augmentation   2080.0
 for species   2 augmentation radius   1.405 (default was   1.041)
       energy cutoff for augmentation   2080.0
 for species   3 augmentation radius   1.335 (default was   0.989)
       energy cutoff for augmentation   2080.0
 for species   4 augmentation radius   0.974 (default was   0.722)
       energy cutoff for augmentation   2080.0
 for species   5 augmentation radius   1.364 (default was   1.010)
       energy cutoff for augmentation   2080.0
 Maximum index for augmentation-charges in exchange         1765
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   517283. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      19235. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      4.5833: real time      4.6009
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 57   NGZ = 59
  (NGX  =168   NGY  =180   NGZ  =180)
  gives a total of 184965 points

 initial charge density was supplied:
 number of electron    1124.0000082 magnetization       3.9999993
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          793 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0109: real time      0.0109


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




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


    POTLOK:  cpu time      0.2111: real time      0.2121
    SETDIJ:  cpu time      0.0987: real time      0.0991
    TRIAL :  cpu time     93.0114: real time     93.6553
    CORREC:  cpu time     85.1947: real time     85.7064
    CHARGE:  cpu time      0.2058: real time      0.2067
    --------------------------------------------
      LOOP:  cpu time    178.7305: real time    179.9002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095596E+04  (-0.4423856E-02)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0042007 magnetization       3.3616163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.45103372
  -exchange      EXHF   =      4801.74511032
  -V(xc)+E(xc)   XCENC  =      1967.15471134
  PAW double counting   =    318496.78964114  -317619.30891642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.63498365
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.59552926 eV

  energy without entropy =    -2095.59552926  energy(sigma->0) =    -2095.59552926
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2093: real time      0.2103
    SETDIJ:  cpu time      0.0989: real time      0.0994
    TRIAL :  cpu time     93.0380: real time     93.6580
    CORREC:  cpu time     85.0150: real time     85.5334
    CHARGE:  cpu time      0.2171: real time      0.2181
    --------------------------------------------
      LOOP:  cpu time    178.5793: real time    179.7325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4424002E-02  (-0.8122020E-03)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0042852 magnetization       3.3616857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.43517630
  -exchange      EXHF   =      4801.74498548
  -V(xc)+E(xc)   XCENC  =      1967.15464807
  PAW double counting   =    318496.12000083  -317618.63783008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.65652299
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.59995326 eV

  energy without entropy =    -2095.59995326  energy(sigma->0) =    -2095.59995326
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2247: real time      0.2259
    SETDIJ:  cpu time      0.0987: real time      0.0990
    TRIAL :  cpu time     93.0234: real time     93.6261
    CORREC:  cpu time     85.0832: real time     85.6089
    CHARGE:  cpu time      0.2155: real time      0.2165
    --------------------------------------------
      LOOP:  cpu time    178.6572: real time    179.7910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8121856E-03  (-0.1480712E-03)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0043004 magnetization       3.3616815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.44774923
  -exchange      EXHF   =      4801.74568867
  -V(xc)+E(xc)   XCENC  =      1967.15496740
  PAW double counting   =    318495.05059378  -317617.57018395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.64402385
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.60076545 eV

  energy without entropy =    -2095.60076545  energy(sigma->0) =    -2095.60076545
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2101: real time      0.2111
    SETDIJ:  cpu time      0.0987: real time      0.0991
    TRIAL :  cpu time     93.1241: real time     93.7356
    CORREC:  cpu time     85.1675: real time     85.6962
    CHARGE:  cpu time      0.2163: real time      0.2174
    --------------------------------------------
      LOOP:  cpu time    178.8267: real time    179.9720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1480658E-03  (-0.4212055E-04)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0043100 magnetization       3.3616805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.44683251
  -exchange      EXHF   =      4801.74593066
  -V(xc)+E(xc)   XCENC  =      1967.15500545
  PAW double counting   =    318494.49041305  -317617.00954585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.64582604
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.60091351 eV

  energy without entropy =    -2095.60091351  energy(sigma->0) =    -2095.60091351
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2104: real time      0.2114
    SETDIJ:  cpu time      0.0985: real time      0.0989
    TRIAL :  cpu time     92.9324: real time     93.6040
    CORREC:  cpu time     85.0087: real time     85.5585
    CHARGE:  cpu time      0.2241: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    178.4752: real time    179.7120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4211835E-04  (-0.1629196E-04)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0043184 magnetization       3.3616796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.44977482
  -exchange      EXHF   =      4801.74631345
  -V(xc)+E(xc)   XCENC  =      1967.15513448
  PAW double counting   =    318494.97761508  -317617.49676521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.64342035
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.60095563 eV

  energy without entropy =    -2095.60095563  energy(sigma->0) =    -2095.60095563
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2236: real time      0.2251
    SETDIJ:  cpu time      0.0990: real time      0.0994
    TRIAL :  cpu time     92.7992: real time     93.4277
    CORREC:  cpu time     84.9960: real time     85.5261
    CHARGE:  cpu time      0.2150: real time      0.2161
    --------------------------------------------
      LOOP:  cpu time    178.3340: real time    179.5043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1629867E-04  (-0.8119791E-05)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0043310 magnetization       3.3616801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.44830574
  -exchange      EXHF   =      4801.74625265
  -V(xc)+E(xc)   XCENC  =      1967.15507361
  PAW double counting   =    318495.65798666  -317618.17723665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.64468418
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.60097193 eV

  energy without entropy =    -2095.60097193  energy(sigma->0) =    -2095.60097193
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2088: real time      0.2099
    SETDIJ:  cpu time      0.0986: real time      0.0990
    TRIAL :  cpu time     93.0691: real time     93.6929
    CORREC:  cpu time     84.9588: real time     85.5248
    CHARGE:  cpu time      0.2138: real time      0.2149
    --------------------------------------------
      LOOP:  cpu time    178.5531: real time    179.7478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8122267E-05  (-0.3775734E-05)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0043359 magnetization       3.3616832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.44891802
  -exchange      EXHF   =      4801.74639860
  -V(xc)+E(xc)   XCENC  =      1967.15511603
  PAW double counting   =    318495.94524184  -317618.46442666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.64433358
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.60098005 eV

  energy without entropy =    -2095.60098005  energy(sigma->0) =    -2095.60098005
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2095: real time      0.2106
    SETDIJ:  cpu time      0.0993: real time      0.0997
    TRIAL :  cpu time     92.9844: real time     93.6147
    CORREC:  cpu time     85.1577: real time     85.7001
    CHARGE:  cpu time      0.2154: real time      0.2170
    --------------------------------------------
      LOOP:  cpu time    178.6774: real time    179.8556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3773951E-05  (-0.1451993E-05)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0043356 magnetization       3.3616863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.45006498
  -exchange      EXHF   =      4801.74655355
  -V(xc)+E(xc)   XCENC  =      1967.15516921
  PAW double counting   =    318495.79568296  -317618.31481538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.64345092
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.60098382 eV

  energy without entropy =    -2095.60098382  energy(sigma->0) =    -2095.60098382
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2223: real time      0.2237
    SETDIJ:  cpu time      0.0986: real time      0.0991
    TRIAL :  cpu time     94.5298: real time     95.1633
    CORREC:  cpu time     85.0022: real time     85.5562
    CHARGE:  cpu time      0.2136: real time      0.2146
    --------------------------------------------
      LOOP:  cpu time    180.0783: real time    181.2768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1451983E-05  (-0.4917095E-06)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0043375 magnetization       3.3616875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.44938380
  -exchange      EXHF   =      4801.74651162
  -V(xc)+E(xc)   XCENC  =      1967.15513786
  PAW double counting   =    318495.64649292  -317618.16566303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.64402258
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.60098528 eV

  energy without entropy =    -2095.60098528  energy(sigma->0) =    -2095.60098528
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2238: real time      0.2251
    SETDIJ:  cpu time      0.0994: real time      0.0998
    TRIAL :  cpu time     93.0022: real time     93.5930
    CORREC:  cpu time     85.0844: real time     85.5882
    EDDIAG:  cpu time     84.3989: real time     84.9177
    CHARGE:  cpu time      0.2120: real time      0.2130
    --------------------------------------------
      LOOP:  cpu time    263.0220: real time    264.6510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4915428E-06  (-0.1779452E-06)
 number of electron    1124.0000082 magnetization       3.9999994
 augmentation part      142.0043399 magnetization       3.3616879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42408.66777737
  -Hartree energ DENC   =    -27095.44932775
  -exchange      EXHF   =      4801.74658538
  -V(xc)+E(xc)   XCENC  =      1967.15513778
  PAW double counting   =    318495.64689852  -317618.16608479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10852.64407837
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.60098577 eV

  energy without entropy =    -2095.60098577  energy(sigma->0) =    -2095.60098577
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9686


 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  -5.4707       2  -5.0939       3  -5.1921       4  -5.1316       5  -5.1402
       6  -5.0999       7  -5.0978       8  -5.1667       9  -5.2800      10  -5.1211
      11  -5.1410      12  -5.0776      13  -5.2537      14  -5.2437      15  -5.1094
      16  -5.1399      17 -70.7290      18 -70.7761      19 -70.6819      20 -70.7269
      21 -70.7356      22 -70.6905      23 -70.6753      24 -70.7247      25 -70.6999
      26 -71.1760      27 -70.6818      28 -70.7218      29 -70.7372      30 -70.7791
      31 -70.7682      32 -82.0467      33 -82.0277      34 -82.3160      35 -82.0300
      36 -81.9592      37 -81.9752      38 -82.0190      39 -81.9416      40 -82.0940
      41 -82.0455      42 -81.9513      43 -81.9653      44 -82.1760      45 -82.0016
      46 -82.0132      47 -81.9324      48 -82.2795      49 -82.1762      50 -82.0071
      51 -81.9570      52 -82.0000      53 -81.9715      54 -81.9356      55 -81.9270
      56 -82.0030      57 -81.9758      58 -82.0135      59 -82.0969      60 -82.0755
      61 -81.9540      62 -81.9873      63 -81.9513      64 -83.0159      65 -81.6443
      66 -81.6547      67 -81.6005      68 -81.6579      69 -81.6253      70 -81.5959
      71 -81.5883      72 -81.6618      73 -81.5775      74 -81.9723      75 -81.6417
      76 -81.6672      77 -81.5966      78 -81.6619      79 -81.6201      80 -63.4395
      81 -63.4473      82 -63.3735      83 -63.3771      84 -64.0592      85 -63.4492
      86 -63.4758      87 -63.3559      88 -63.4355      89 -63.4392      90 -63.5931
      91 -63.4395      92 -63.3931      93 -63.3762      94 -63.5705      95 -63.3707
      96 -65.1135      97 -64.3450      98 -64.2691      99 -64.2069     100 -64.2787
     101 -64.2414     102 -64.1952     103 -64.1947     104 -64.2700     105 -64.2043
     106 -64.4276     107 -64.2786     108 -64.3042     109 -64.2204     110 -64.2706
     111 -64.2300     112 -63.4996     113 -64.0041     114 -63.3180     115 -63.3192
     116 -63.3601     117 -63.3326     118 -63.2739     119 -63.2691     120 -63.3209
     121 -63.3079     122 -63.3165     123 -63.5582     124 -63.4144     125 -63.2994
     126 -63.3459     127 -63.3202     128 -65.0579     129 -64.1661     130 -64.1701
     131 -64.1301     132 -64.1632     133 -64.1001     134 -64.0987     135 -64.0912
     136 -64.1254     137 -64.0823     138 -64.3801     139 -64.1575     140 -64.1776
     141 -64.0795     142 -64.2406     143 -64.1299     144 -67.1822     145 -63.0930
     146 -63.1495     147 -63.0553     148 -63.1174     149 -63.0773     150 -63.0560
     151 -63.0462     152 -63.1212     153 -63.0333     154 -63.4441     155 -63.0776
     156 -63.1227     157 -63.0785     158 -63.1377     159 -63.0819     160 -64.3387
     161 -64.2733     162 -64.2995     163 -64.1257     164 -64.1279     165 -64.1202
     166 -64.1179     167 -64.0897     168 -64.2242     169 -64.1522     170 -64.1268
     171 -64.1752     172 -64.3210     173 -64.1415     174 -64.1407     175 -64.0954
     176 -63.1557     177 -63.0256     178 -63.9341     179 -63.1201     180 -63.0854
     181 -63.0431     182 -63.1028     183 -63.0825     184 -64.3936     185 -63.0921
     186 -63.0954     187 -63.0435     188 -63.1311     189 -63.1101     190 -63.0548
     191 -63.0634     192 -64.2621     193 -64.2461     194 -64.2473     195 -64.4199
     196 -64.2677     197 -64.1792     198 -64.2049     199 -64.2137     200 -64.4066
     201 -64.3740     202 -64.2131     203 -64.1706     204 -64.2608     205 -64.3140
     206 -64.1626     207 -64.1965     208 -42.9159



 E-fermi :  -1.4790     XC(G=0):  -6.3551     alpha+bet : -9.1563

 Fermi energy:        -1.4789768155

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1249      1.00000
      2     -23.7533      1.00000
      3     -23.7084      1.00000
      4     -23.7045      1.00000
      5     -23.6412      1.00000
      6     -23.5846      1.00000
      7     -23.5625      1.00000
      8     -23.5346      1.00000
      9     -23.4995      1.00000
     10     -23.3458      1.00000
     11     -23.2911      1.00000
     12     -23.2716      1.00000
     13     -23.2699      1.00000
     14     -23.2218      1.00000
     15     -23.2161      1.00000
     16     -23.1731      1.00000
     17     -23.1652      1.00000
     18     -23.0736      1.00000
     19     -23.0189      1.00000
     20     -22.9913      1.00000
     21     -22.9731      1.00000
     22     -22.9701      1.00000
     23     -22.9521      1.00000
     24     -22.9389      1.00000
     25     -22.9261      1.00000
     26     -22.9143      1.00000
     27     -22.9012      1.00000
     28     -22.8761      1.00000
     29     -22.7729      1.00000
     30     -22.6033      1.00000
     31     -22.5716      1.00000
     32     -22.5357      1.00000
     33     -22.4803      1.00000
     34     -22.4466      1.00000
     35     -22.3824      1.00000
     36     -22.3651      1.00000
     37     -22.3378      1.00000
     38     -22.3228      1.00000
     39     -22.2927      1.00000
     40     -22.2899      1.00000
     41     -22.2814      1.00000
     42     -22.2570      1.00000
     43     -22.2442      1.00000
     44     -22.2383      1.00000
     45     -22.2075      1.00000
     46     -22.0721      1.00000
     47     -21.9124      1.00000
     48     -21.9078      1.00000
     49     -21.8751      1.00000
     50     -21.8732      1.00000
     51     -21.8677      1.00000
     52     -21.8622      1.00000
     53     -21.8329      1.00000
     54     -21.8119      1.00000
     55     -21.7972      1.00000
     56     -21.7905      1.00000
     57     -21.7855      1.00000
     58     -21.7675      1.00000
     59     -21.7644      1.00000
     60     -21.7630      1.00000
     61     -21.7564      1.00000
     62     -21.7519      1.00000
     63     -21.7488      1.00000
     64     -21.7488      1.00000
     65     -21.7412      1.00000
     66     -21.7362      1.00000
     67     -21.7134      1.00000
     68     -21.6460      1.00000
     69     -21.6170      1.00000
     70     -21.5837      1.00000
     71     -21.4910      1.00000
     72     -21.4790      1.00000
     73     -21.4427      1.00000
     74     -21.4151      1.00000
     75     -21.4035      1.00000
     76     -21.3767      1.00000
     77     -21.3687      1.00000
     78     -21.3453      1.00000
     79     -21.3399      1.00000
     80     -21.3202      1.00000
     81     -21.3057      1.00000
     82     -21.2903      1.00000
     83     -21.2876      1.00000
     84     -21.2626      1.00000
     85     -21.2138      1.00000
     86     -21.1495      1.00000
     87     -21.1275      1.00000
     88     -21.1043      1.00000
     89     -21.0812      1.00000
     90     -21.0638      1.00000
     91     -21.0629      1.00000
     92     -21.0469      1.00000
     93     -21.0275      1.00000
     94     -21.0106      1.00000
     95     -21.0031      1.00000
     96     -20.9989      1.00000
     97     -20.9849      1.00000
     98     -20.9640      1.00000
     99     -20.9514      1.00000
    100     -20.9487      1.00000
    101     -20.9321      1.00000
    102     -20.9250      1.00000
    103     -20.9174      1.00000
    104     -20.9108      1.00000
    105     -20.9012      1.00000
    106     -20.8969      1.00000
    107     -20.8874      1.00000
    108     -20.8811      1.00000
    109     -20.8781      1.00000
    110     -20.8697      1.00000
    111     -20.8665      1.00000
    112     -20.8597      1.00000
    113     -20.8238      1.00000
    114     -20.8133      1.00000
    115     -20.7264      1.00000
    116     -20.7178      1.00000
    117     -20.7126      1.00000
    118     -20.6899      1.00000
    119     -20.6677      1.00000
    120     -20.6555      1.00000
    121     -20.6372      1.00000
    122     -20.5525      1.00000
    123     -20.5495      1.00000
    124     -20.5318      1.00000
    125     -20.5078      1.00000
    126     -20.4970      1.00000
    127     -20.4759      1.00000
    128     -20.4584      1.00000
    129     -13.7564      1.00000
    130     -13.7129      1.00000
    131     -13.6893      1.00000
    132     -13.5623      1.00000
    133     -13.5497      1.00000
    134     -13.5332      1.00000
    135     -13.5265      1.00000
    136     -13.5112      1.00000
    137     -13.4959      1.00000
    138     -13.4925      1.00000
    139     -13.4714      1.00000
    140     -13.4520      1.00000
    141     -13.4518      1.00000
    142     -13.4479      1.00000
    143     -13.4427      1.00000
    144     -13.4227      1.00000
    145     -13.4204      1.00000
    146     -13.4202      1.00000
    147     -13.4192      1.00000
    148     -13.4144      1.00000
    149     -13.4088      1.00000
    150     -13.4023      1.00000
    151     -13.3956      1.00000
    152     -13.3941      1.00000
    153     -13.3924      1.00000
    154     -13.3915      1.00000
    155     -13.3898      1.00000
    156     -13.3847      1.00000
    157     -13.3796      1.00000
    158     -13.3763      1.00000
    159     -13.3741      1.00000
    160     -13.3700      1.00000
    161     -13.3656      1.00000
    162     -13.3569      1.00000
    163     -13.3530      1.00000
    164     -13.3525      1.00000
    165     -13.3498      1.00000
    166     -13.3483      1.00000
    167     -13.3436      1.00000
    168     -13.3423      1.00000
    169     -13.3382      1.00000
    170     -13.3322      1.00000
    171     -13.3239      1.00000
    172     -13.3162      1.00000
    173     -13.3029      1.00000
    174     -13.3003      1.00000
    175     -13.2982      1.00000
    176     -13.2823      1.00000
    177     -11.7061      1.00000
    178     -11.4999      1.00000
    179     -11.3984      1.00000
    180     -11.3318      1.00000
    181     -11.0144      1.00000
    182     -11.0002      1.00000
    183     -10.9506      1.00000
    184     -10.8715      1.00000
    185     -10.7957      1.00000
    186     -10.7906      1.00000
    187     -10.7386      1.00000
    188     -10.6676      1.00000
    189     -10.6195      1.00000
    190     -10.6139      1.00000
    191     -10.5715      1.00000
    192     -10.4911      1.00000
    193     -10.2460      1.00000
    194     -10.2031      1.00000
    195     -10.1220      1.00000
    196     -10.0912      1.00000
    197     -10.0501      1.00000
    198     -10.0237      1.00000
    199     -10.0097      1.00000
    200      -9.9716      1.00000
    201      -9.9402      1.00000
    202      -9.8088      1.00000
    203      -9.8063      1.00000
    204      -9.7614      1.00000
    205      -9.7426      1.00000
    206      -9.6272      1.00000
    207      -9.5079      1.00000
    208      -9.3287      1.00000
    209      -9.2486      1.00000
    210      -9.1694      1.00000
    211      -9.0689      1.00000
    212      -8.9735      1.00000
    213      -8.8916      1.00000
    214      -8.8597      1.00000
    215      -8.8327      1.00000
    216      -8.8216      1.00000
    217      -8.8090      1.00000
    218      -8.7843      1.00000
    219      -8.7708      1.00000
    220      -8.7542      1.00000
    221      -8.6419      1.00000
    222      -8.5660      1.00000
    223      -8.4828      1.00000
    224      -8.3915      1.00000
    225      -8.3515      1.00000
    226      -8.2243      1.00000
    227      -8.1881      1.00000
    228      -8.1685      1.00000
    229      -8.0618      1.00000
    230      -8.0077      1.00000
    231      -7.9929      1.00000
    232      -7.9782      1.00000
    233      -7.9554      1.00000
    234      -7.9194      1.00000
    235      -7.9081      1.00000
    236      -7.8902      1.00000
    237      -7.8876      1.00000
    238      -7.8501      1.00000
    239      -7.8215      1.00000
    240      -7.8155      1.00000
    241      -7.8011      1.00000
    242      -7.7887      1.00000
    243      -7.7551      1.00000
    244      -7.7434      1.00000
    245      -7.7109      1.00000
    246      -7.6822      1.00000
    247      -7.6714      1.00000
    248      -7.6577      1.00000
    249      -7.6137      1.00000
    250      -7.5777      1.00000
    251      -7.5411      1.00000
    252      -7.5234      1.00000
    253      -7.4946      1.00000
    254      -7.4809      1.00000
    255      -7.4420      1.00000
    256      -7.4065      1.00000
    257      -7.4021      1.00000
    258      -7.3702      1.00000
    259      -7.3421      1.00000
    260      -7.3067      1.00000
    261      -7.2805      1.00000
    262      -7.1925      1.00000
    263      -6.9011      1.00000
    264      -6.8252      1.00000
    265      -6.7765      1.00000
    266      -6.7691      1.00000
    267      -6.7460      1.00000
    268      -6.7419      1.00000
    269      -6.7254      1.00000
    270      -6.7136      1.00000
    271      -6.6904      1.00000
    272      -6.6817      1.00000
    273      -6.6617      1.00000
    274      -6.6429      1.00000
    275      -6.6043      1.00000
    276      -6.5902      1.00000
    277      -6.5753      1.00000
    278      -6.5633      1.00000
    279      -6.5473      1.00000
    280      -6.5381      1.00000
    281      -6.4868      1.00000
    282      -6.4507      1.00000
    283      -6.4128      1.00000
    284      -6.4046      1.00000
    285      -6.4023      1.00000
    286      -6.3804      1.00000
    287      -6.3629      1.00000
    288      -6.3462      1.00000
    289      -6.3342      1.00000
    290      -6.3076      1.00000
    291      -6.2716      1.00000
    292      -6.2608      1.00000
    293      -6.2350      1.00000
    294      -6.2284      1.00000
    295      -6.2056      1.00000
    296      -6.2002      1.00000
    297      -6.1918      1.00000
    298      -6.1514      1.00000
    299      -6.1380      1.00000
    300      -6.1153      1.00000
    301      -6.1059      1.00000
    302      -6.0889      1.00000
    303      -6.0684      1.00000
    304      -6.0308      1.00000
    305      -6.0242      1.00000
    306      -6.0149      1.00000
    307      -6.0109      1.00000
    308      -5.9998      1.00000
    309      -5.9483      1.00000
    310      -5.8742      1.00000
    311      -5.8327      1.00000
    312      -5.8190      1.00000
    313      -5.7809      1.00000
    314      -5.7539      1.00000
    315      -5.7406      1.00000
    316      -5.7093      1.00000
    317      -5.6778      1.00000
    318      -5.6602      1.00000
    319      -5.5658      1.00000
    320      -5.5325      1.00000
    321      -5.5081      1.00000
    322      -5.4550      1.00000
    323      -5.4077      1.00000
    324      -5.3938      1.00000
    325      -5.3645      1.00000
    326      -5.3364      1.00000
    327      -5.3247      1.00000
    328      -5.3147      1.00000
    329      -5.2911      1.00000
    330      -5.2724      1.00000
    331      -5.2659      1.00000
    332      -5.2328      1.00000
    333      -5.2203      1.00000
    334      -5.1866      1.00000
    335      -5.1653      1.00000
    336      -5.1323      1.00000
    337      -5.1206      1.00000
    338      -5.0872      1.00000
    339      -5.0865      1.00000
    340      -5.0526      1.00000
    341      -5.0186      1.00000
    342      -4.9827      1.00000
    343      -4.9641      1.00000
    344      -4.9512      1.00000
    345      -4.9439      1.00000
    346      -4.9145      1.00000
    347      -4.9114      1.00000
    348      -4.8971      1.00000
    349      -4.8890      1.00000
    350      -4.8733      1.00000
    351      -4.8369      1.00000
    352      -4.8115      1.00000
    353      -4.8058      1.00000
    354      -4.7939      1.00000
    355      -4.7789      1.00000
    356      -4.7677      1.00000
    357      -4.7652      1.00000
    358      -4.7383      1.00000
    359      -4.7119      1.00000
    360      -4.7049      1.00000
    361      -4.6867      1.00000
    362      -4.6834      1.00000
    363      -4.6705      1.00000
    364      -4.6627      1.00000
    365      -4.6448      1.00000
    366      -4.6308      1.00000
    367      -4.6083      1.00000
    368      -4.6016      1.00000
    369      -4.5766      1.00000
    370      -4.5758      1.00000
    371      -4.5583      1.00000
    372      -4.5529      1.00000
    373      -4.5353      1.00000
    374      -4.5136      1.00000
    375      -4.5014      1.00000
    376      -4.4909      1.00000
    377      -4.4700      1.00000
    378      -4.4597      1.00000
    379      -4.4371      1.00000
    380      -4.4286      1.00000
    381      -4.4239      1.00000
    382      -4.4153      1.00000
    383      -4.3994      1.00000
    384      -4.3885      1.00000
    385      -4.3862      1.00000
    386      -4.3775      1.00000
    387      -4.3725      1.00000
    388      -4.3473      1.00000
    389      -4.3314      1.00000
    390      -4.3184      1.00000
    391      -4.3003      1.00000
    392      -4.2930      1.00000
    393      -4.2687      1.00000
    394      -4.2516      1.00000
    395      -4.2373      1.00000
    396      -4.2194      1.00000
    397      -4.2086      1.00000
    398      -4.1784      1.00000
    399      -4.1662      1.00000
    400      -4.1433      1.00000
    401      -4.1349      1.00000
    402      -4.1244      1.00000
    403      -4.1180      1.00000
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    733      11.8075      0.00000
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    768      12.2887      0.00000
 Fermi energy:        -1.4789768155

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8208      1.00000
      2     -23.8455      1.00000
      3     -23.7354      1.00000
      4     -23.7121      1.00000
      5     -23.6928      1.00000
      6     -23.6400      1.00000
      7     -23.5556      1.00000
      8     -23.5303      1.00000
      9     -23.4996      1.00000
     10     -23.4632      1.00000
     11     -23.3273      1.00000
     12     -23.2837      1.00000
     13     -23.2656      1.00000
     14     -23.2597      1.00000
     15     -23.2215      1.00000
     16     -23.2105      1.00000
     17     -23.1731      1.00000
     18     -23.1711      1.00000
     19     -23.0407      1.00000
     20     -23.0067      1.00000
     21     -22.9911      1.00000
     22     -22.9685      1.00000
     23     -22.9674      1.00000
     24     -22.9406      1.00000
     25     -22.9301      1.00000
     26     -22.9258      1.00000
     27     -22.9099      1.00000
     28     -22.9012      1.00000
     29     -22.8761      1.00000
     30     -22.6706      1.00000
     31     -22.5815      1.00000
     32     -22.5769      1.00000
     33     -22.5324      1.00000
     34     -22.4797      1.00000
     35     -22.4254      1.00000
     36     -22.3567      1.00000
     37     -22.3478      1.00000
     38     -22.3348      1.00000
     39     -22.3073      1.00000
     40     -22.2877      1.00000
     41     -22.2872      1.00000
     42     -22.2796      1.00000
     43     -22.2403      1.00000
     44     -22.2325      1.00000
     45     -22.2217      1.00000
     46     -22.1862      1.00000
     47     -22.0707      1.00000
     48     -21.9064      1.00000
     49     -21.9055      1.00000
     50     -21.8728      1.00000
     51     -21.8696      1.00000
     52     -21.8607      1.00000
     53     -21.8279      1.00000
     54     -21.8095      1.00000
     55     -21.7908      1.00000
     56     -21.7856      1.00000
     57     -21.7678      1.00000
     58     -21.7655      1.00000
     59     -21.7643      1.00000
     60     -21.7564      1.00000
     61     -21.7522      1.00000
     62     -21.7493      1.00000
     63     -21.7490      1.00000
     64     -21.7412      1.00000
     65     -21.7361      1.00000
     66     -21.7135      1.00000
     67     -21.6697      1.00000
     68     -21.5162      1.00000
     69     -21.4913      1.00000
     70     -21.4700      1.00000
     71     -21.4372      1.00000
     72     -21.4160      1.00000
     73     -21.4071      1.00000
     74     -21.3863      1.00000
     75     -21.3614      1.00000
     76     -21.3462      1.00000
     77     -21.3269      1.00000
     78     -21.3125      1.00000
     79     -21.3032      1.00000
     80     -21.2909      1.00000
     81     -21.2870      1.00000
     82     -21.2732      1.00000
     83     -21.2588      1.00000
     84     -21.2206      1.00000
     85     -21.1924      1.00000
     86     -21.1302      1.00000
     87     -21.1120      1.00000
     88     -21.0836      1.00000
     89     -21.0632      1.00000
     90     -21.0624      1.00000
     91     -21.0463      1.00000
     92     -21.0264      1.00000
     93     -21.0103      1.00000
     94     -21.0013      1.00000
     95     -20.9957      1.00000
     96     -20.9835      1.00000
     97     -20.9638      1.00000
     98     -20.9515      1.00000
     99     -20.9508      1.00000
    100     -20.9462      1.00000
    101     -20.9252      1.00000
    102     -20.9177      1.00000
    103     -20.9113      1.00000
    104     -20.9105      1.00000
    105     -20.9008      1.00000
    106     -20.8960      1.00000
    107     -20.8873      1.00000
    108     -20.8797      1.00000
    109     -20.8774      1.00000
    110     -20.8689      1.00000
    111     -20.8665      1.00000
    112     -20.8597      1.00000
    113     -20.8238      1.00000
    114     -20.8132      1.00000
    115     -20.7262      1.00000
    116     -20.7177      1.00000
    117     -20.7124      1.00000
    118     -20.6899      1.00000
    119     -20.6677      1.00000
    120     -20.6556      1.00000
    121     -20.6372      1.00000
    122     -20.5525      1.00000
    123     -20.5494      1.00000
    124     -20.5317      1.00000
    125     -20.5078      1.00000
    126     -20.4970      1.00000
    127     -20.4759      1.00000
    128     -20.4584      1.00000
    129     -13.7564      1.00000
    130     -13.7127      1.00000
    131     -13.6896      1.00000
    132     -13.5623      1.00000
    133     -13.5497      1.00000
    134     -13.5331      1.00000
    135     -13.5265      1.00000
    136     -13.5112      1.00000
    137     -13.4956      1.00000
    138     -13.4925      1.00000
    139     -13.4714      1.00000
    140     -13.4520      1.00000
    141     -13.4519      1.00000
    142     -13.4479      1.00000
    143     -13.4426      1.00000
    144     -13.4226      1.00000
    145     -13.4202      1.00000
    146     -13.4199      1.00000
    147     -13.4192      1.00000
    148     -13.4144      1.00000
    149     -13.4088      1.00000
    150     -13.4022      1.00000
    151     -13.3955      1.00000
    152     -13.3941      1.00000
    153     -13.3924      1.00000
    154     -13.3915      1.00000
    155     -13.3898      1.00000
    156     -13.3847      1.00000
    157     -13.3796      1.00000
    158     -13.3762      1.00000
    159     -13.3740      1.00000
    160     -13.3700      1.00000
    161     -13.3656      1.00000
    162     -13.3569      1.00000
    163     -13.3530      1.00000
    164     -13.3525      1.00000
    165     -13.3498      1.00000
    166     -13.3483      1.00000
    167     -13.3436      1.00000
    168     -13.3423      1.00000
    169     -13.3382      1.00000
    170     -13.3322      1.00000
    171     -13.3239      1.00000
    172     -13.3162      1.00000
    173     -13.3029      1.00000
    174     -13.3003      1.00000
    175     -13.2982      1.00000
    176     -13.2823      1.00000
    177     -11.7163      1.00000
    178     -11.4772      1.00000
    179     -11.3562      1.00000
    180     -11.3195      1.00000
    181     -11.0153      1.00000
    182     -10.9937      1.00000
    183     -10.9206      1.00000
    184     -10.8020      1.00000
    185     -10.7955      1.00000
    186     -10.7543      1.00000
    187     -10.7030      1.00000
    188     -10.6450      1.00000
    189     -10.6141      1.00000
    190     -10.6000      1.00000
    191     -10.5276      1.00000
    192     -10.4730      1.00000
    193     -10.2101      1.00000
    194     -10.1238      1.00000
    195     -10.0841      1.00000
    196     -10.0492      1.00000
    197     -10.0187      1.00000
    198      -9.9962      1.00000
    199      -9.9661      1.00000
    200      -9.8981      1.00000
    201      -9.8174      1.00000
    202      -9.7967      1.00000
    203      -9.7571      1.00000
    204      -9.7502      1.00000
    205      -9.3648      1.00000
    206      -9.1364      1.00000
    207      -9.0129      1.00000
    208      -8.9580      1.00000
    209      -8.9070      1.00000
    210      -8.8677      1.00000
    211      -8.8627      1.00000
    212      -8.8218      1.00000
    213      -8.8015      1.00000
    214      -8.7811      1.00000
    215      -8.7620      1.00000
    216      -8.6583      1.00000
    217      -8.6189      1.00000
    218      -8.6037      1.00000
    219      -8.4322      1.00000
    220      -8.3778      1.00000
    221      -8.3397      1.00000
    222      -8.2785      1.00000
    223      -8.2138      1.00000
    224      -8.1304      1.00000
    225      -8.0862      1.00000
    226      -8.0224      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
-14.424  -0.011  -0.011 -13.439  -0.010  -0.010  -0.004   0.007
 -0.011 -14.431  -0.001  -0.010 -13.445  -0.001  -0.003   0.005
 -0.011  -0.001 -14.424  -0.010  -0.001 -13.439   0.002  -0.003
-13.439  -0.010  -0.010 -12.520  -0.009  -0.009  -0.004   0.007
 -0.010 -13.445  -0.001  -0.009 -12.526  -0.001  -0.003   0.005
 -0.010  -0.001 -13.439  -0.009  -0.001 -12.520   0.002  -0.003
 -0.004  -0.003   0.002  -0.004  -0.003   0.002   0.964  -3.611
  0.007   0.005  -0.003   0.007   0.005  -0.003  -3.611  13.741
 -0.005   0.000   0.011  -0.004   0.000   0.010   0.002  -0.006
  0.008   0.009   0.000   0.007   0.008   0.000   0.002  -0.006
 -0.007   0.008   0.003  -0.007   0.007   0.003   0.001  -0.002
  0.000  -0.004   0.008   0.000  -0.004   0.007   0.000  -0.000
 -0.010   0.000  -0.005  -0.010   0.000  -0.005  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-14.424  -0.011  -0.011 -13.439  -0.010  -0.010  -0.004   0.007
 -0.011 -14.431  -0.001  -0.010 -13.445  -0.001  -0.003   0.005
 -0.011  -0.001 -14.424  -0.010  -0.001 -13.439   0.002  -0.003
-13.439  -0.010  -0.010 -12.520  -0.009  -0.009  -0.004   0.007
 -0.010 -13.445  -0.001  -0.009 -12.526  -0.001  -0.003   0.005
 -0.010  -0.001 -13.439  -0.009  -0.001 -12.520   0.002  -0.003
 -0.004  -0.003   0.002  -0.004  -0.003   0.002   0.964  -3.611
  0.007   0.005  -0.003   0.007   0.005  -0.003  -3.611  13.741
 -0.005   0.000   0.011  -0.004   0.000   0.010   0.002  -0.006
  0.008   0.009   0.000   0.007   0.008   0.000   0.002  -0.006
 -0.007   0.008   0.003  -0.007   0.007   0.003   0.001  -0.002
  0.000  -0.004   0.008   0.000  -0.004   0.007   0.000  -0.000
 -0.010   0.000  -0.005  -0.010   0.000  -0.005  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.807   0.007  -0.155  -0.835  -0.020   0.148  -0.149   0.002   0.016  -0.033   0.051  -0.007   0.044
  0.007   2.526   0.012  -0.020  -0.552  -0.013  -0.108   0.001  -0.007   0.004  -0.022   0.005   0.009
 -0.155   0.012   2.640   0.148  -0.013  -0.663   0.068  -0.001  -0.044  -0.006  -0.018  -0.020   0.018
 -0.835  -0.020   0.148   0.874   0.034  -0.139   0.166   0.008  -0.012   0.027  -0.044   0.006  -0.036
 -0.020  -0.552  -0.013   0.034   0.590   0.015   0.119   0.006   0.007  -0.009   0.017  -0.002  -0.009
  0.148  -0.013  -0.663  -0.139   0.015   0.697  -0.075  -0.004   0.035   0.006   0.015   0.014  -0.014
 -0.149  -0.108   0.068   0.166   0.119  -0.075   0.248   0.013  -0.012   0.003  -0.009   0.001  -0.008
  0.002   0.001  -0.001   0.008   0.006  -0.004   0.013   0.001  -0.001   0.000  -0.000   0.000  -0.000
  0.016  -0.007  -0.044  -0.012   0.007   0.035  -0.012  -0.001   0.010   0.001   0.002  -0.003  -0.002
 -0.033   0.004  -0.006   0.027  -0.009   0.006   0.003   0.000   0.001   0.007  -0.002  -0.001  -0.005
  0.051  -0.022  -0.018  -0.044   0.017   0.015  -0.009  -0.000   0.002  -0.002   0.010  -0.001   0.001
 -0.007   0.005  -0.020   0.006  -0.002   0.014   0.001   0.000  -0.003  -0.001  -0.001   0.004  -0.000
  0.044   0.009   0.018  -0.036  -0.009  -0.014  -0.008  -0.000  -0.002  -0.005   0.001  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.002   0.001  -0.007  -0.002  -0.001   0.003   0.000   0.000   0.000  -0.000   0.000  -0.001
  0.002   0.001  -0.000  -0.002  -0.001   0.000   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.007  -0.002  -0.001   0.007   0.002   0.001  -0.003  -0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001   0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.003   0.001   0.000  -0.003  -0.001   0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   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        0.035   6.037   0.034   6.106
    2        0.034   6.035   0.032   6.101
    3        0.036   6.042   0.035   6.113
    4        0.034   6.035   0.032   6.100
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.034   6.036   0.032   6.103
    8        0.032   6.032   0.030   6.094
    9        0.033   6.034   0.032   6.100
   10        0.033   6.033   0.031   6.096
   11        0.033   6.034   0.032   6.099
   12        0.033   6.034   0.031   6.098
   13        0.035   6.038   0.033   6.106
   14        0.033   6.034   0.031   6.098
   15        0.033   6.034   0.032   6.099
   16        0.033   6.032   0.031   6.096
   17        0.425   0.472   0.000   0.898
   18        0.423   0.468   0.000   0.891
   19        0.423   0.467   0.000   0.890
   20        0.424   0.468   0.000   0.892
   21        0.423   0.468   0.000   0.891
   22        0.423   0.467   0.000   0.890
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.422   0.466   0.000   0.888
   26        0.423   0.468   0.000   0.891
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.423   0.467   0.000   0.891
   30        0.423   0.468   0.000   0.891
   31        0.422   0.465   0.000   0.887
   32        0.664   1.026   0.000   1.690
   33        0.664   1.025   0.000   1.689
   34        0.665   1.026   0.000   1.691
   35        0.662   1.020   0.000   1.682
   36        0.663   1.025   0.000   1.688
   37        0.663   1.024   0.000   1.687
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.028   0.000   1.692
   41        0.664   1.024   0.000   1.688
   42        0.664   1.026   0.000   1.690
   43        0.663   1.025   0.000   1.689
   44        0.666   1.032   0.000   1.698
   45        0.664   1.026   0.000   1.689
   46        0.664   1.024   0.000   1.688
   47        0.663   1.025   0.000   1.688
   48        0.668   1.031   0.000   1.699
   49        0.668   1.032   0.000   1.701
   50        0.666   1.027   0.000   1.693
   51        0.665   1.025   0.000   1.689
   52        0.666   1.027   0.000   1.692
   53        0.666   1.030   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.665   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.666   1.027   0.000   1.693
   59        0.665   1.028   0.000   1.692
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.666   1.027   0.000   1.693
   64        0.675   1.044   0.000   1.719
   65        0.668   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.666   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.666   1.025   0.000   1.691
   70        0.666   1.024   0.000   1.691
   71        0.666   1.025   0.000   1.691
   72        0.666   1.025   0.000   1.691
   73        0.666   1.024   0.000   1.691
   74        0.669   1.032   0.000   1.701
   75        0.667   1.026   0.000   1.693
   76        0.666   1.023   0.000   1.690
   77        0.667   1.025   0.000   1.691
   78        0.668   1.028   0.000   1.695
   79        0.667   1.025   0.000   1.692
   80        1.558   3.702   0.000   5.260
   81        1.557   3.697   0.000   5.254
   82        1.557   3.697   0.000   5.254
   83        1.557   3.697   0.000   5.254
   84        1.561   3.649   0.000   5.210
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.558   3.699   0.000   5.257
   91        1.556   3.694   0.000   5.250
   92        1.556   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.252
   94        1.557   3.701   0.000   5.258
   95        1.557   3.699   0.000   5.255
   96        1.560   3.733   0.000   5.293
   97        1.559   3.733   0.000   5.291
   98        1.557   3.731   0.000   5.289
   99        1.557   3.728   0.000   5.285
  100        1.557   3.728   0.000   5.285
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.729   0.000   5.286
  105        1.557   3.729   0.000   5.286
  106        1.558   3.733   0.000   5.291
  107        1.558   3.732   0.000   5.289
  108        1.557   3.727   0.000   5.284
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.559   3.705   0.000   5.264
  113        1.562   3.649   0.000   5.211
  114        1.558   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.260
  116        1.557   3.702   0.000   5.260
  117        1.557   3.702   0.000   5.260
  118        1.557   3.702   0.000   5.259
  119        1.557   3.703   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.702   0.000   5.260
  122        1.558   3.705   0.000   5.262
  123        1.557   3.707   0.000   5.263
  124        1.558   3.697   0.000   5.254
  125        1.557   3.702   0.000   5.260
  126        1.557   3.701   0.000   5.259
  127        1.558   3.703   0.000   5.261
  128        1.558   3.746   0.000   5.304
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.746   0.000   5.302
  136        1.556   3.747   0.000   5.303
  137        1.556   3.747   0.000   5.303
  138        1.555   3.753   0.000   5.308
  139        1.556   3.747   0.000   5.302
  140        1.555   3.743   0.000   5.299
  141        1.556   3.747   0.000   5.303
  142        1.556   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.596   3.359   0.000   4.955
  145        1.560   3.692   0.000   5.253
  146        1.559   3.690   0.000   5.249
  147        1.559   3.686   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.687   0.000   5.246
  153        1.559   3.686   0.000   5.245
  154        1.560   3.692   0.000   5.252
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.686   0.000   5.245
  159        1.559   3.687   0.000   5.246
  160        1.562   3.723   0.000   5.285
  161        1.561   3.725   0.000   5.286
  162        1.562   3.724   0.000   5.286
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.285
  168        1.561   3.723   0.000   5.284
  169        1.561   3.724   0.000   5.285
  170        1.562   3.725   0.000   5.286
  171        1.561   3.726   0.000   5.287
  172        1.561   3.721   0.000   5.282
  173        1.561   3.723   0.000   5.284
  174        1.561   3.724   0.000   5.285
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.565   3.634   0.000   5.199
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.694   0.000   5.253
  182        1.560   3.694   0.000   5.254
  183        1.559   3.694   0.000   5.253
  184        1.566   3.663   0.000   5.229
  185        1.560   3.695   0.000   5.254
  186        1.560   3.694   0.000   5.254
  187        1.559   3.693   0.000   5.252
  188        1.560   3.694   0.000   5.254
  189        1.559   3.692   0.000   5.251
  190        1.559   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.253
  192        1.560   3.731   0.000   5.291
  193        1.559   3.733   0.000   5.292
  194        1.559   3.728   0.000   5.287
  195        1.560   3.734   0.000   5.293
  196        1.558   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.734   0.000   5.294
  199        1.560   3.734   0.000   5.294
  200        1.560   3.732   0.000   5.292
  201        1.560   3.737   0.000   5.296
  202        1.560   3.733   0.000   5.292
  203        1.560   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.739   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.444   0.684   5.783   6.911
--------------------------------------------------
tot        238.804 628.463   6.293 873.561



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2       -0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.001
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.009
   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        0.005   0.013   0.000   0.018
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.002   0.005   0.000   0.007
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.009   0.127   0.000   0.136
   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  -0.006   0.000  -0.006
   97        0.000   0.003   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.003   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        0.010   0.142   0.000   0.152
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.004   0.000  -0.004
  124       -0.000  -0.001   0.000  -0.001
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.008   0.000  -0.008
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.001   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  -0.653   0.000  -0.661
  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   0.004   0.000   0.004
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.009   0.149   0.000   0.158
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.003  -0.088   0.000  -0.091
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.001   0.000  -0.001
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.001   0.000   0.001
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.017   0.072   4.155   4.244
--------------------------------------------------
tot          0.050  -0.223   4.154   3.980

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    173.3688: real time    174.5329
    FORNL :  cpu time      8.6047: real time      8.6674
    STRESS:  cpu time     27.5134: real time     27.8118
    FORCOR:  cpu time      0.2075: real time      0.2086
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14472.62922-13336.36003-14600.33991   333.86036  -148.50332   881.38129
  Hartree  8706.94221  9749.07765  8639.42993   197.04374  -132.48053   701.57218
  E(xc)   -3261.48993 -3257.15696 -3259.91560    -1.13038    -0.20211     0.25889
  Local  -10064.48030-12240.64617 -9862.38323  -521.52299   287.37794 -1577.71154
  n-local  -523.82553  -580.79675  -551.93457    16.03397     1.57651    -2.27426
  augment   649.59984   658.40224   654.22747    -4.23019     0.49587    -1.09030
  Kinetic 19604.13925 19640.71071 19629.22792   -17.28129     3.24856    -3.91484
  Fock    -3084.11209 -3082.05854 -3085.25040    -0.32169    -1.24043     0.76123
  -------------------------------------------------------------------------------------
  Total     -48.63540   -51.60747   -39.71801     2.45152    10.27249    -1.01736
  in kB     -25.71065   -27.28181   -20.99656     1.29597     5.43046    -0.53782
  external pressure =      -24.66 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
 -----------------------------------------------------------------------------------------------
   -.811E+00 0.247E+02 0.380E+02   0.210E+00 -.234E+02 -.371E+02   0.444E+00 -.996E+00 -.704E+00
   0.332E+01 -.663E+01 0.204E+02   -.366E+01 0.639E+01 -.199E+02   0.250E+00 0.174E+00 -.337E+00
   0.332E+00 -.305E+01 0.342E+02   -.305E+00 0.203E+01 -.337E+02   -.208E-01 0.757E+00 -.385E+00
   0.929E+01 -.593E+01 0.216E+02   -.948E+01 0.558E+01 -.213E+02   0.139E+00 0.256E+00 -.232E+00
   0.758E+01 -.322E+01 0.284E+02   -.782E+01 0.304E+01 -.278E+02   0.175E+00 0.130E+00 -.458E+00
   0.459E+01 -.673E+01 0.253E+02   -.486E+01 0.647E+01 -.248E+02   0.205E+00 0.196E+00 -.377E+00
   0.204E+01 -.958E+01 0.290E+02   -.250E+01 0.915E+01 -.285E+02   0.341E+00 0.314E+00 -.392E+00
   -.184E+01 -.762E+00 0.190E+02   0.139E+01 0.594E+00 -.187E+02   0.340E+00 0.124E+00 -.197E+00
   -.228E+02 0.139E+02 -.264E+02   0.225E+02 -.131E+02 0.258E+02   0.249E+00 -.584E+00 0.448E+00
   -.309E+01 0.535E+01 -.256E+02   0.331E+01 -.511E+01 0.251E+02   -.163E+00 -.183E+00 0.320E+00
   -.716E+01 0.173E+01 -.234E+02   0.740E+01 -.174E+01 0.228E+02   -.178E+00 0.833E-02 0.466E+00
   -.162E+01 0.869E+01 -.304E+02   0.195E+01 -.838E+01 0.298E+02   -.245E+00 -.230E+00 0.428E+00
   0.123E+02 0.112E+02 -.345E+02   -.116E+02 -.107E+02 0.338E+02   -.556E+00 -.365E+00 0.527E+00
   -.925E+01 -.163E+01 -.315E+02   0.972E+01 0.163E+01 0.316E+02   -.349E+00 -.208E-02 -.188E-01
   -.464E+00 0.794E+01 -.266E+02   0.874E+00 -.764E+01 0.261E+02   -.303E+00 -.224E+00 0.422E+00
   -.633E+01 0.612E+01 -.256E+02   0.659E+01 -.580E+01 0.252E+02   -.190E+00 -.241E+00 0.275E+00
   -.127E+02 -.288E+01 -.673E+01   0.119E+02 0.262E+01 0.572E+01   0.849E+00 0.298E+00 0.105E+01
   -.111E+02 -.725E+01 -.681E+01   0.103E+02 0.666E+01 0.604E+01   0.860E+00 0.647E+00 0.802E+00
   -.119E+02 -.745E+01 -.596E+01   0.112E+02 0.673E+01 0.513E+01   0.782E+00 0.782E+00 0.860E+00
   -.108E+02 -.897E+01 -.516E+01   0.103E+02 0.823E+01 0.444E+01   0.491E+00 0.807E+00 0.748E+00
   -.129E+02 -.672E+01 -.668E+01   0.121E+02 0.615E+01 0.576E+01   0.819E+00 0.628E+00 0.951E+00
   -.117E+02 -.509E+01 -.476E+01   0.109E+02 0.450E+01 0.407E+01   0.825E+00 0.649E+00 0.711E+00
   -.124E+02 -.760E+01 -.492E+01   0.117E+02 0.700E+01 0.416E+01   0.820E+00 0.662E+00 0.786E+00
   0.120E+02 0.794E+01 0.643E+01   -.113E+02 -.724E+01 -.568E+01   -.789E+00 -.755E+00 -.774E+00
   0.134E+02 0.565E+01 0.553E+01   -.126E+02 -.503E+01 -.468E+01   -.803E+00 -.675E+00 -.884E+00
   0.126E+02 0.384E+01 0.989E+01   -.128E+02 -.437E+01 -.100E+02   0.232E+00 0.541E+00 0.125E+00
   0.133E+02 0.750E+01 0.460E+01   -.126E+02 -.694E+01 -.386E+01   -.793E+00 -.612E+00 -.772E+00
   0.119E+02 0.706E+01 0.471E+01   -.110E+02 -.630E+01 -.398E+01   -.903E+00 -.821E+00 -.756E+00
   0.922E+01 0.428E+01 0.427E+01   -.854E+01 -.359E+01 -.337E+01   -.720E+00 -.753E+00 -.937E+00
   0.131E+02 0.728E+01 0.614E+01   -.122E+02 -.662E+01 -.547E+01   -.100E+01 -.720E+00 -.694E+00
   0.112E+02 0.880E+01 0.382E+01   -.104E+02 -.831E+01 -.299E+01   -.915E+00 -.535E+00 -.870E+00
   -.187E+02 -.123E+02 -.172E+02   0.209E+02 0.130E+02 0.166E+02   -.217E+01 -.715E+00 0.589E+00
   -.179E+02 -.153E+02 -.197E+02   0.201E+02 0.160E+02 0.191E+02   -.216E+01 -.680E+00 0.605E+00
   -.219E+02 -.148E+02 -.142E+02   0.251E+02 0.136E+02 0.126E+02   -.322E+01 0.111E+01 0.162E+01
   -.182E+02 -.677E+01 -.223E+02   0.204E+02 0.683E+01 0.218E+02   -.215E+01 -.541E-01 0.473E+00
   -.182E+02 -.110E+02 -.184E+02   0.203E+02 0.113E+02 0.179E+02   -.206E+01 -.320E+00 0.593E+00
   -.178E+02 -.139E+02 -.160E+02   0.200E+02 0.143E+02 0.158E+02   -.225E+01 -.341E+00 0.225E+00
   -.192E+02 -.117E+02 -.165E+02   0.209E+02 0.118E+02 0.159E+02   -.173E+01 -.135E+00 0.591E+00
   -.188E+02 -.105E+02 -.183E+02   0.210E+02 0.108E+02 0.179E+02   -.216E+01 -.298E+00 0.439E+00
   0.273E+02 0.109E+02 0.195E+02   -.303E+02 -.110E+02 -.189E+02   0.286E+01 0.808E-01 -.595E+00
   0.196E+02 0.128E+02 0.161E+02   -.219E+02 -.130E+02 -.159E+02   0.223E+01 0.269E+00 -.223E+00
   0.202E+02 0.152E+02 0.184E+02   -.224E+02 -.154E+02 -.178E+02   0.211E+01 0.187E+00 -.587E+00
   0.197E+02 0.109E+02 0.187E+02   -.218E+02 -.114E+02 -.182E+02   0.213E+01 0.507E+00 -.522E+00
   0.367E+01 0.556E+01 0.189E+02   -.460E+01 -.612E+01 -.181E+02   0.929E+00 0.564E+00 -.751E+00
   0.187E+02 0.117E+02 0.176E+02   -.208E+02 -.120E+02 -.172E+02   0.203E+01 0.390E+00 -.417E+00
   0.159E+02 0.106E+02 0.179E+02   -.179E+02 -.106E+02 -.172E+02   0.193E+01 0.820E-01 -.700E+00
   0.183E+02 0.111E+02 0.175E+02   -.205E+02 -.115E+02 -.169E+02   0.212E+01 0.347E+00 -.541E+00
   -.721E+01 0.871E+01 -.270E+02   0.968E+01 -.755E+01 0.231E+02   -.244E+01 -.113E+01 0.378E+01
   0.315E+01 0.246E+01 -.375E+02   -.148E+01 -.266E+01 0.358E+02   -.166E+01 0.199E+00 0.162E+01
   -.890E+01 0.103E+02 -.226E+02   0.112E+02 -.105E+02 0.198E+02   -.231E+01 0.189E+00 0.278E+01
   -.821E+01 0.969E+01 -.277E+02   0.104E+02 -.973E+01 0.251E+02   -.218E+01 0.364E-01 0.263E+01
   -.739E+01 0.802E+01 -.258E+02   0.973E+01 -.776E+01 0.233E+02   -.230E+01 -.259E+00 0.251E+01
   -.119E+02 0.613E+01 -.269E+02   0.141E+02 -.599E+01 0.243E+02   -.215E+01 -.139E+00 0.260E+01
   -.722E+01 0.947E+01 -.245E+02   0.957E+01 -.938E+01 0.217E+02   -.231E+01 -.953E-01 0.269E+01
   -.830E+01 0.115E+02 -.250E+02   0.107E+02 -.113E+02 0.225E+02   -.239E+01 -.235E+00 0.250E+01
   0.115E+02 -.120E+02 0.276E+02   -.139E+02 0.120E+02 -.249E+02   0.236E+01 0.281E-02 -.268E+01
   0.816E+01 -.963E+01 0.242E+02   -.106E+02 0.955E+01 -.217E+02   0.245E+01 0.788E-01 -.252E+01
   0.912E+01 -.445E+01 0.246E+02   -.117E+02 0.388E+01 -.218E+02   0.257E+01 0.566E+00 -.280E+01
   0.910E+01 -.734E+01 0.271E+02   -.113E+02 0.717E+01 -.252E+02   0.221E+01 0.174E+00 -.191E+01
   0.391E+01 -.135E+02 0.254E+02   -.634E+01 0.136E+02 -.228E+02   0.240E+01 -.591E-01 -.258E+01
   0.829E+01 -.105E+02 0.220E+02   -.106E+02 0.104E+02 -.193E+02   0.224E+01 0.966E-01 -.261E+01
   0.537E+01 -.774E+01 0.257E+02   -.757E+01 0.755E+01 -.231E+02   0.217E+01 0.193E+00 -.259E+01
   0.742E+01 -.828E+01 0.258E+02   -.970E+01 0.807E+01 -.232E+02   0.224E+01 0.210E+00 -.260E+01
   -.533E+01 -.275E+02 0.162E+01   0.186E+01 0.259E+02 -.505E+01   0.343E+01 0.152E+01 0.335E+01
   0.169E+01 -.109E+02 -.151E+02   -.508E+01 0.882E+01 0.174E+02   0.334E+01 0.204E+01 -.229E+01
   0.705E+00 -.140E+02 -.911E+01   -.400E+01 0.122E+02 0.109E+02   0.324E+01 0.179E+01 -.178E+01
   0.272E+01 -.166E+02 -.135E+02   -.599E+01 0.145E+02 0.155E+02   0.322E+01 0.201E+01 -.197E+01
   0.724E+00 -.179E+02 -.141E+02   -.394E+01 0.158E+02 0.160E+02   0.316E+01 0.200E+01 -.191E+01
   0.503E+00 -.166E+02 -.130E+02   -.351E+01 0.147E+02 0.151E+02   0.296E+01 0.190E+01 -.200E+01
   0.155E+01 -.149E+02 -.115E+02   -.485E+01 0.129E+02 0.135E+02   0.325E+01 0.195E+01 -.197E+01
   -.841E-01 -.160E+02 -.128E+02   -.312E+01 0.141E+02 0.148E+02   0.316E+01 0.186E+01 -.194E+01
   -.539E+00 0.168E+02 0.135E+02   0.351E+01 -.149E+02 -.154E+02   -.292E+01 -.190E+01 0.191E+01
   0.984E-01 0.153E+02 0.115E+02   0.320E+01 -.133E+02 -.135E+02   -.325E+01 -.198E+01 0.194E+01
   0.144E+02 0.257E+02 0.219E+02   -.122E+02 -.247E+02 -.241E+02   -.218E+01 -.106E+01 0.223E+01
   -.775E+00 0.170E+02 0.105E+02   0.400E+01 -.152E+02 -.126E+02   -.317E+01 -.177E+01 0.216E+01
   -.189E+01 0.165E+02 0.120E+02   0.537E+01 -.145E+02 -.140E+02   -.343E+01 -.203E+01 0.199E+01
   -.209E+01 0.141E+02 0.103E+02   0.537E+01 -.121E+02 -.122E+02   -.323E+01 -.195E+01 0.184E+01
   -.334E+01 0.193E+02 0.153E+02   0.668E+01 -.173E+02 -.172E+02   -.329E+01 -.199E+01 0.180E+01
   -.135E+01 0.177E+02 0.119E+02   0.455E+01 -.157E+02 -.138E+02   -.315E+01 -.194E+01 0.191E+01
   0.670E+02 0.661E+02 -.153E+02   -.801E+02 -.797E+02 0.212E+02   0.106E+02 0.111E+02 -.479E+01
   0.604E+02 0.662E+02 -.234E+02   -.732E+02 -.790E+02 0.303E+02   0.104E+02 0.103E+02 -.555E+01
   0.663E+02 0.680E+02 -.181E+02   -.791E+02 -.809E+02 0.244E+02   0.103E+02 0.105E+02 -.512E+01
   0.638E+02 0.626E+02 -.186E+02   -.766E+02 -.754E+02 0.252E+02   0.104E+02 0.104E+02 -.536E+01
   -.295E+02 0.803E+02 -.343E+02   0.187E+02 -.942E+02 0.406E+02   0.892E+01 0.113E+02 -.508E+01
   0.667E+02 0.681E+02 -.206E+02   -.790E+02 -.811E+02 0.274E+02   0.997E+01 0.106E+02 -.546E+01
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 -----------------------------------------------------------------------------------------------
   -.329E+01 -.691E+01 -.225E+01   0.263E-12 0.320E-12 0.402E-12   0.260E+01 0.651E+01 0.267E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59268      2.87488      5.00615        -0.000586      0.000279      0.001000
      1.61246     -0.99429     11.88623        -0.000395     -0.000533      0.000296
      1.87822     10.05335      4.97857        -0.000467      0.001410      0.000864
     -0.14749      6.52142     11.83249        -0.000248     -0.000286      0.000786
     10.93169      2.65957      4.98323        -0.000254      0.000558     -0.000902
      8.94704     -1.00084     11.85411         0.000146      0.000237     -0.000072
      9.09809     10.11486      5.00109        -0.000183     -0.000021      0.000373
      7.11625      6.53084     11.80339         0.001141      0.000071     -0.000528
     -0.18079      1.28073      1.87977         0.000993      0.000602     -0.000234
     -2.05521     -2.44775      8.80445         0.000275     -0.000281      0.000078
     -1.89584      8.67589      1.89065        -0.000065      0.000546     -0.000108
     -3.85249      5.09258      8.77569        -0.001171     -0.000632      0.000077
      7.39156      1.28495      1.87363        -0.000581     -0.000046      0.000193
      5.34097     -2.47628      8.90943        -0.000474     -0.000771      0.000080
      5.48828      8.74471      1.88538         0.000175      0.000871     -0.000283
      3.47436      5.08939      8.80616        -0.000017      0.000107     -0.000354
      1.87447     -5.25095     12.33528        -0.001046     -0.000618      0.000528
      2.02160      5.96879      5.47820        -0.000212      0.000361      0.000419
      0.05388      2.29590     12.33115        -0.000684      0.000972     -0.000528
     11.19434     -1.59054      5.45450         0.001678     -0.001934      0.000340
      9.17790     -5.22977     12.33773         0.001383      0.000250     -0.000226
      9.35728      5.93852      5.46174        -0.000447      0.000625     -0.000007
      7.37602      2.28028     12.33959         0.000897      0.000353     -0.000205
     -0.30058      5.44942      1.41730        -0.000321     -0.000081     -0.000091
     -2.28010      1.80766      8.29073        -0.000313      0.000433     -0.001311
     -2.15314     12.91939      1.40422        -0.000407      0.000053      0.001268
     -4.09344      9.29748      8.30891         0.000068     -0.001083     -0.000018
      7.02135      5.44633      1.42676        -0.000841      0.001111      0.000188
      5.03858      1.78403      8.30176        -0.000329      0.000043      0.000600
      5.24960     12.96190      1.41309         0.002044     -0.000771      0.000174
      3.23772      9.32776      8.28555         0.000044      0.000978     -0.000456
      3.82933      5.41105      1.17516        -0.000206      0.000275      0.000295
      1.83989      1.77407      8.06394         0.001238      0.001391     -0.000834
      2.06270     12.88307      1.14793         0.003935     -0.003587     -0.001618
      0.03043      9.29511      8.03512        -0.000668      0.000606     -0.000658
     11.15430      5.39615      1.17246        -0.000800      0.000796     -0.000379
      9.18684      1.74156      8.05633        -0.000932     -0.000521     -0.001037
      9.33753     12.91758      1.15932         0.001140      0.000843     -0.001585
      7.36712      9.24994      8.06985        -0.001033     -0.000167      0.000248
     -0.27593     -1.51434      5.71924        -0.000537      0.002311     -0.001192
     -2.27815     -5.16921     12.56779         0.000880     -0.000661      0.000896
     -2.10022      5.97977      5.71134        -0.000539      0.000042      0.000139
     -4.08230      2.33167     12.59098         0.000769      0.000080      0.000656
      7.12754     -1.54017      5.71317         0.003667      0.001252     -0.000799
      5.06035     -5.17811     12.57522        -0.001371      0.000232     -0.000456
      5.22537      5.99739      5.72020        -0.000044      0.000290      0.000665
      3.24761      2.34609     12.57558        -0.000585      0.001188     -0.000117
      3.78660      2.45549      1.02957        -0.000760      0.003257     -0.001141
      1.72525     -1.21391      8.04393        -0.002442      0.000293      0.000444
      1.97434      9.91709      1.06878        -0.000277     -0.001658      0.000174
     -0.03300      6.30830      7.96215        -0.001039      0.000384      0.000098
     11.10459      2.41442      1.07491        -0.000442      0.001239      0.000170
      9.18166     -1.23807      7.97019         0.001501      0.000183      0.000221
      9.29844      9.93180      1.06963         0.000150      0.000118     -0.000306
      7.31651      6.27253      7.95823        -0.000214      0.000258      0.000094
     -0.21818      1.46539      5.80662         0.001693      0.000459     -0.000127
     -2.22268     -2.18607     12.68057         0.000427     -0.001140     -0.000267
     -2.06012      8.95271      5.81039         0.001147     -0.000250      0.000332
     -4.01803      5.32291     12.68707        -0.002898      0.000167      0.001441
      7.07052      1.44755      5.81331        -0.000964      0.001808      0.001257
      5.09757     -2.19712     12.69154        -0.000420      0.000075      0.000451
      5.29542      8.97699      5.80595         0.000545      0.000543     -0.000047
      3.30125      5.32944     12.66457        -0.001326      0.000178      0.000526
      3.64224     -0.18923      2.54773        -0.002797     -0.002058     -0.004187
      1.62950     -3.84827      9.63415         0.000330     -0.001646      0.000443
      1.82608      7.31984      2.74371         0.000779     -0.000181     -0.000859
     -0.16299      3.69744      9.61917         0.000883     -0.000068     -0.000825
     10.95933     -0.19680      2.74403        -0.001308     -0.000155     -0.000290
      8.97838     -3.85243      9.62588         0.000054      0.000682     -0.000390
      9.15769      7.32052      2.73992        -0.000115      0.000016     -0.000264
      7.18555      3.65588      9.62060         0.000537     -0.000100     -0.000625
     -0.08878      4.07515      4.14277        -0.000646     -0.000835      0.001020
     -2.07819      0.42578     11.01171        -0.000312     -0.000619      0.000295
     -1.95040     11.52521      4.11352        -0.002455      0.000957      0.000313
     -3.87930      7.92821     11.02306        -0.000252     -0.000128      0.001099
      7.21099      4.06572      4.15100        -0.001143     -0.001219     -0.000336
      5.24086      0.41413     11.01866        -0.000243      0.000561     -0.000322
      5.49233     11.57347      4.11982         0.000501     -0.001448     -0.001165
      3.45393      7.94024     11.00181         0.000614     -0.000266     -0.000028
     -1.79039     -1.97627      5.82089         0.000547     -0.001149     -0.000008
     -3.80151     -5.61111     12.71916         0.000965      0.000947      0.000291
     -3.62675      5.53791      5.83624        -0.000462      0.000429     -0.000425
     -5.60756      1.88946     12.72561         0.000581      0.000486     -0.000935
      5.61716     -2.06480      5.86921         0.003455     -0.000385      0.001849
      3.53890     -5.63720     12.72034        -0.001076      0.000158      0.000518
      3.69129      5.57262      5.85836         0.000075     -0.001228      0.000299
      1.72057      1.90794     12.71566        -0.000589      0.000512     -0.000896
      5.35540      5.84703      1.04209        -0.001005      0.000245      0.000541
      3.37272      2.18789      7.93116         0.000781     -0.000510      0.000914
      3.57458     13.34645      1.04644         0.004001      0.001474      0.001115
      1.56516      9.71571      7.90247        -0.000364      0.000045      0.000565
     12.68201      5.83453      1.03663        -0.000293     -0.000166     -0.000712
     10.70590      2.19628      7.88422        -0.001114     -0.000522     -0.000940
     10.86541     13.36848      1.02222         0.000596      0.000879      0.000819
      8.89239      9.69195      7.93197        -0.000974     -0.000006      0.000352
      3.90871      1.36280      2.25396         0.000115      0.001385     -0.000813
      1.82595     -2.25336      9.27457         0.001087     -0.002350     -0.000972
      2.10450      8.88125      2.31063        -0.001251     -0.000181      0.000800
      0.09050      5.27115      9.20716        -0.000190      0.000020     -0.000445
     11.22240      1.37051      2.31654         0.000308      0.001287      0.000835
      9.27631     -2.29091      9.20122         0.000233     -0.001055     -0.001788
      9.41628      8.88753      2.30958         0.000095     -0.000139     -0.000402
      7.44662      5.22107      9.18918         0.000044     -0.000030     -0.000231
     -0.33488      2.50338      4.56310         0.000349     -0.000947     -0.000645
     -2.34261     -1.13987     11.44549         0.000113     -0.001396     -0.000280
     -2.23948      9.98611      4.56284         0.003307      0.000569      0.002911
     -4.15846      6.36671     11.45713         0.000706     -0.000537     -0.000103
      6.95164      2.49420      4.57582        -0.000124     -0.000941     -0.000772
      4.96686     -1.14830     11.45743        -0.000578      0.000713      0.000474
      5.19317     10.01867      4.56098         0.000322      0.000542      0.001526
      3.18147      6.37381     11.42517         0.000560     -0.000234      0.000026
      5.05817      2.35725      0.10190         0.002509     -0.004205      0.001754
      3.02193     -1.33535      7.11349        -0.000795      0.000682      0.003047
      3.22953      9.86014      0.10373        -0.000513      0.001005     -0.000190
      1.22794      6.23564      7.00070        -0.001039      0.000280     -0.000103
     12.36846      2.32671      0.11938         0.000555      0.001045     -0.000307
     10.43115     -1.33184      6.99890        -0.000925     -0.000021     -0.001099
     10.56224      9.85616      0.11343         0.000863      0.000065     -0.000285
      8.57099      6.21014      6.99060        -0.000644      0.000700     -0.000200
     -1.47475      1.53677      6.76812         0.000466      0.000253     -0.000360
     -3.47785     -2.11789     13.64742        -0.000122     -0.000384     -0.000743
     -3.30766      9.01936      6.78259        -0.000462      0.000616     -0.001501
     -5.25194      5.42765     13.68223         0.000082      0.000913      0.002441
      5.78676      1.50389      6.74727        -0.001080      0.000050      0.001095
      3.84279     -2.13667     13.65933        -0.000232      0.000060     -0.000008
      4.02096      9.06841      6.74902         0.000448      0.001130     -0.000014
      2.04452      5.41399     13.62902        -0.000192      0.001569      0.000792
      4.87751     -1.09060      2.11269         0.003978     -0.001406     -0.001557
      2.87793     -4.65945      8.96422         0.000462      0.001819     -0.001971
      3.05352      6.44032      2.13273        -0.000971     -0.001032      0.000163
      1.07573      2.84864      8.98118        -0.001009     -0.000909     -0.000094
     12.18367     -1.06644      2.11212         0.001102      0.001323     -0.000769
     10.19959     -4.74264      9.02125        -0.000581      0.000263      0.000397
     10.38844      6.44983      2.11775        -0.000632      0.000360     -0.000596
      8.42173      2.78456      9.01152         0.000393      0.000354     -0.000996
     -1.32357      4.93001      4.77018        -0.000877     -0.000708      0.001155
     -3.30613      1.29706     11.63699        -0.000624     -0.000531      0.000061
     -3.06109     12.48796      4.79102        -0.000424      0.001259      0.001992
     -5.10620      8.81338     11.63210         0.000833      0.000878      0.000201
      5.96870      4.92321      4.77412        -0.001050     -0.000330      0.000752
      4.01427      1.29692     11.62630         0.000661      0.001554      0.000036
      4.29377     12.48733      4.73891        -0.000176     -0.003172     -0.000915
      2.23007      8.81754     11.62461         0.001074      0.000794     -0.000646
      3.61313     -0.22509      4.25642         0.000755     -0.001679      0.002637
      1.74084     -3.92401     11.22457        -0.000872     -0.000495      0.000773
      1.90737      7.28828      4.34332        -0.000537     -0.000852     -0.001102
     -0.07271      3.63395     11.21608        -0.001562     -0.000010     -0.000816
     11.04571     -0.25258      4.34122        -0.000000      0.000374      0.000571
      9.04115     -3.89444     11.22482        -0.000231      0.000270     -0.000578
      9.24207      7.27030      4.33813        -0.000186      0.000428     -0.000444
      7.25772      3.61459     11.21946        -0.000217     -0.000097     -0.000412
     -0.17073      4.12018      2.54410        -0.000571     -0.000515      0.000451
     -2.16486      0.47592      9.41409         0.000567     -0.001222     -0.000245
     -2.05139     11.59696      2.52299         0.001785      0.001528      0.000186
     -3.95628      7.96643      9.42707        -0.000756     -0.002047      0.000573
      7.12607      4.11307      2.55249        -0.000862     -0.000614     -0.000655
      5.16363      0.44773      9.41817         0.000356     -0.000198     -0.000056
      5.39525     11.62163      2.52285         0.000183      0.003128      0.000165
      3.36909      7.99502      9.40424         0.000154     -0.001248     -0.000744
      3.67430      3.89446      1.76041         0.001588      0.002344      0.003209
      1.64434      0.27563      8.67353         0.003580      0.001485     -0.000759
      1.86645     11.39682      1.75235         0.001029     -0.003397      0.002425
     -0.15265      7.79148      8.62670        -0.001043      0.000510     -0.000264
     10.99456      3.88639      1.75704        -0.000058      0.001714      0.000413
      9.06869      0.23284      8.65109        -0.000404      0.000111     -0.002764
      9.18909     11.41058      1.74440         0.000825      0.000199     -0.000534
      7.20406      7.74092      8.65148        -0.000046     -0.000082      0.000523
     -0.09322     -0.01204      5.12773         0.000063      0.001051      0.000061
     -2.11209     -3.65935     11.99352         0.000416     -0.001072      0.001753
     -1.92891      7.48662      5.12419        -0.001223     -0.000176     -0.000172
     -3.92592      3.84808     12.02131         0.000868     -0.000302      0.001821
      7.16402     -0.02852      5.11959        -0.001423      0.002207     -0.002042
      5.20816     -3.66671     11.99489        -0.000089      0.000478     -0.000166
      5.39933      7.50018      5.12964        -0.000516      0.000649      0.000748
      3.40952      3.85450     11.98850        -0.000034      0.000865     -0.000115
      1.31541      4.55250      4.73697         0.000214     -0.000901      0.000177
     -0.66950      0.88770     11.60083        -0.000399      0.000316     -0.000153
     -0.47999     11.93154      4.63536        -0.000255     -0.004632     -0.000509
     -2.47256      8.37839     11.62763        -0.000831     -0.000323      0.001254
      8.61593      4.53244      4.74005        -0.000222     -0.000308      0.000073
      6.64976      0.87378     11.60816         0.000664      0.000105     -0.000226
      6.90056     12.02525      4.71388        -0.000969      0.000455     -0.001081
      4.86107      8.39749     11.59937         0.000770      0.000711     -0.000402
      2.20048     -0.70799      2.20469        -0.002587     -0.005607     -0.001022
      0.23303     -4.32994      9.03752        -0.000434      0.000551     -0.000475
      0.41905      6.85770      2.15432        -0.000077      0.000351      0.000223
     -1.56392      3.21979      9.02490         0.000669     -0.000304     -0.000064
      9.55104     -0.65885      2.15297        -0.001069     -0.000896     -0.000864
      7.56901     -4.30013      9.02044         0.000117      0.000716     -0.000247
      7.74989      6.85211      2.15369         0.000153      0.000156      0.000223
      5.78570      3.18490      9.01687         0.000328      0.000346      0.000467
      1.18489      1.77472      6.57120         0.000750      0.000040      0.000556
     -0.82340     -1.88219     13.45599        -0.000768     -0.000119      0.000701
     -0.65785      9.31588      6.55392        -0.000320      0.001315      0.000562
     -2.61188      5.64391     13.44774        -0.001749      0.001116     -0.000102
      8.46075      1.74328      6.59451         0.000046     -0.002085      0.000692
      6.49932     -1.88641     13.45328         0.000188     -0.000097     -0.000398
      6.68407      9.28190      6.59047        -0.000225     -0.000302      0.000195
      4.69635      5.64552     13.43722        -0.000578      0.000222     -0.001461
      2.38918      2.10666      0.28920        -0.000941     -0.003640      0.000585
      0.37132     -1.52971      7.21404        -0.001351     -0.001353     -0.000919
      0.57110      9.60797      0.31230         0.000282      0.000099     -0.000089
     -1.42499      5.97036      7.19314        -0.000539      0.000416     -0.000034
      9.71031      2.10181      0.29886        -0.000242      0.000244     -0.000775
      7.78818     -1.53522      7.18792         0.001683     -0.001347      0.001830
      7.90276      9.62168      0.29543        -0.000097      0.000579     -0.000351
      5.91360      5.96290      7.19391         0.000456     -0.000832      0.000361
      3.85677     -1.73540      5.56202         0.000673      0.002906     -0.001533
 -----------------------------------------------------------------------------------
    total drift:                               -0.000232      0.008000      0.000136


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.60098577 eV

  energy  without entropy=    -2095.60098577  energy(sigma->0) =    -2095.60098577



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


    POTLOK:  cpu time      0.3260: real time      0.3280


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


 writing wavefunctions
     LOOP+:  cpu time   2098.7217: real time   2122.5703
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.035   6.037   0.034   6.106
    2        0.034   6.035   0.032   6.101
    3        0.036   6.042   0.035   6.113
    4        0.034   6.035   0.032   6.100
    5        0.033   6.033   0.031   6.096
    6        0.033   6.033   0.031   6.097
    7        0.034   6.036   0.032   6.103
    8        0.032   6.032   0.030   6.094
    9        0.033   6.034   0.032   6.100
   10        0.033   6.033   0.031   6.096
   11        0.033   6.034   0.032   6.099
   12        0.033   6.034   0.031   6.098
   13        0.035   6.038   0.033   6.106
   14        0.033   6.034   0.031   6.098
   15        0.033   6.034   0.032   6.099
   16        0.033   6.032   0.031   6.096
   17        0.425   0.472   0.000   0.898
   18        0.423   0.468   0.000   0.891
   19        0.423   0.467   0.000   0.890
   20        0.424   0.468   0.000   0.892
   21        0.423   0.468   0.000   0.891
   22        0.423   0.467   0.000   0.890
   23        0.423   0.468   0.000   0.891
   24        0.423   0.467   0.000   0.890
   25        0.422   0.466   0.000   0.888
   26        0.423   0.468   0.000   0.891
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.423   0.467   0.000   0.891
   30        0.423   0.468   0.000   0.891
   31        0.422   0.465   0.000   0.887
   32        0.664   1.026   0.000   1.690
   33        0.664   1.025   0.000   1.689
   34        0.665   1.026   0.000   1.691
   35        0.662   1.020   0.000   1.682
   36        0.663   1.025   0.000   1.688
   37        0.663   1.024   0.000   1.687
   38        0.664   1.026   0.000   1.690
   39        0.664   1.026   0.000   1.690
   40        0.664   1.028   0.000   1.692
   41        0.664   1.024   0.000   1.688
   42        0.664   1.026   0.000   1.690
   43        0.663   1.025   0.000   1.689
   44        0.666   1.032   0.000   1.698
   45        0.664   1.026   0.000   1.689
   46        0.664   1.024   0.000   1.688
   47        0.663   1.025   0.000   1.688
   48        0.668   1.031   0.000   1.699
   49        0.668   1.032   0.000   1.701
   50        0.666   1.027   0.000   1.693
   51        0.665   1.025   0.000   1.689
   52        0.666   1.027   0.000   1.692
   53        0.666   1.030   0.000   1.697
   54        0.665   1.025   0.000   1.690
   55        0.665   1.027   0.000   1.692
   56        0.666   1.027   0.000   1.693
   57        0.665   1.025   0.000   1.690
   58        0.666   1.027   0.000   1.693
   59        0.665   1.028   0.000   1.692
   60        0.665   1.024   0.000   1.689
   61        0.665   1.026   0.000   1.691
   62        0.665   1.026   0.000   1.691
   63        0.666   1.027   0.000   1.693
   64        0.675   1.044   0.000   1.719
   65        0.668   1.027   0.000   1.695
   66        0.667   1.026   0.000   1.693
   67        0.666   1.024   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.666   1.025   0.000   1.691
   70        0.666   1.024   0.000   1.691
   71        0.666   1.025   0.000   1.691
   72        0.666   1.025   0.000   1.691
   73        0.666   1.024   0.000   1.691
   74        0.669   1.032   0.000   1.701
   75        0.667   1.026   0.000   1.693
   76        0.666   1.023   0.000   1.690
   77        0.667   1.025   0.000   1.691
   78        0.668   1.028   0.000   1.695
   79        0.667   1.025   0.000   1.692
   80        1.558   3.702   0.000   5.260
   81        1.557   3.697   0.000   5.254
   82        1.557   3.697   0.000   5.254
   83        1.557   3.697   0.000   5.254
   84        1.561   3.649   0.000   5.210
   85        1.557   3.698   0.000   5.255
   86        1.556   3.698   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.558   3.699   0.000   5.257
   91        1.556   3.694   0.000   5.250
   92        1.556   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.252
   94        1.557   3.701   0.000   5.258
   95        1.557   3.699   0.000   5.255
   96        1.560   3.733   0.000   5.293
   97        1.559   3.733   0.000   5.291
   98        1.557   3.731   0.000   5.289
   99        1.557   3.728   0.000   5.285
  100        1.557   3.728   0.000   5.285
  101        1.557   3.730   0.000   5.287
  102        1.557   3.728   0.000   5.285
  103        1.557   3.730   0.000   5.287
  104        1.557   3.729   0.000   5.286
  105        1.557   3.729   0.000   5.286
  106        1.558   3.733   0.000   5.291
  107        1.558   3.732   0.000   5.289
  108        1.557   3.727   0.000   5.284
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.285
  111        1.557   3.729   0.000   5.286
  112        1.559   3.705   0.000   5.264
  113        1.562   3.649   0.000   5.211
  114        1.558   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.260
  116        1.557   3.702   0.000   5.260
  117        1.557   3.702   0.000   5.260
  118        1.557   3.702   0.000   5.259
  119        1.557   3.703   0.000   5.260
  120        1.557   3.702   0.000   5.259
  121        1.557   3.702   0.000   5.260
  122        1.558   3.705   0.000   5.262
  123        1.557   3.707   0.000   5.263
  124        1.558   3.697   0.000   5.254
  125        1.557   3.702   0.000   5.260
  126        1.557   3.701   0.000   5.259
  127        1.558   3.703   0.000   5.261
  128        1.558   3.746   0.000   5.304
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.301
  135        1.556   3.746   0.000   5.302
  136        1.556   3.747   0.000   5.303
  137        1.556   3.747   0.000   5.303
  138        1.555   3.753   0.000   5.308
  139        1.556   3.747   0.000   5.302
  140        1.555   3.743   0.000   5.299
  141        1.556   3.747   0.000   5.303
  142        1.556   3.752   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.596   3.359   0.000   4.955
  145        1.560   3.692   0.000   5.253
  146        1.559   3.690   0.000   5.249
  147        1.559   3.686   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.686   0.000   5.245
  152        1.559   3.687   0.000   5.246
  153        1.559   3.686   0.000   5.245
  154        1.560   3.692   0.000   5.252
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.559   3.685   0.000   5.244
  158        1.559   3.686   0.000   5.245
  159        1.559   3.687   0.000   5.246
  160        1.562   3.723   0.000   5.285
  161        1.561   3.725   0.000   5.286
  162        1.562   3.724   0.000   5.286
  163        1.561   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.285
  168        1.561   3.723   0.000   5.284
  169        1.561   3.724   0.000   5.285
  170        1.562   3.725   0.000   5.286
  171        1.561   3.726   0.000   5.287
  172        1.561   3.721   0.000   5.282
  173        1.561   3.723   0.000   5.284
  174        1.561   3.724   0.000   5.285
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.694   0.000   5.253
  178        1.565   3.634   0.000   5.199
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.559   3.694   0.000   5.253
  182        1.560   3.694   0.000   5.254
  183        1.559   3.694   0.000   5.253
  184        1.566   3.663   0.000   5.229
  185        1.560   3.695   0.000   5.254
  186        1.560   3.694   0.000   5.254
  187        1.559   3.693   0.000   5.252
  188        1.560   3.694   0.000   5.254
  189        1.559   3.692   0.000   5.251
  190        1.559   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.253
  192        1.560   3.731   0.000   5.291
  193        1.559   3.733   0.000   5.292
  194        1.559   3.728   0.000   5.287
  195        1.560   3.734   0.000   5.293
  196        1.558   3.734   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.734   0.000   5.294
  199        1.560   3.734   0.000   5.294
  200        1.560   3.732   0.000   5.292
  201        1.560   3.737   0.000   5.296
  202        1.560   3.733   0.000   5.292
  203        1.560   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.739   0.000   5.299
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.292
  208        0.444   0.684   5.783   6.911
--------------------------------------------------
tot        238.804 628.463   6.293 873.561



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2       -0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.001
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.006   0.000   0.009
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.003   0.006   0.000   0.009
   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        0.005   0.013   0.000   0.018
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.002   0.005   0.000   0.007
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.009   0.127   0.000   0.136
   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  -0.006   0.000  -0.006
   97        0.000   0.003   0.000   0.003
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.003   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        0.010   0.142   0.000   0.152
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.004   0.000  -0.004
  124       -0.000  -0.001   0.000  -0.001
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.008   0.000  -0.008
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.001   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  -0.653   0.000  -0.661
  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   0.004   0.000   0.004
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.004   0.000   0.004
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.009   0.149   0.000   0.158
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.003  -0.088   0.000  -0.091
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.001   0.000  -0.001
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.001   0.000   0.001
  202        0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.017   0.072   4.155   4.244
--------------------------------------------------
tot          0.050  -0.223   4.154   3.980


 total amount of memory used by VASP MPI-rank0  1186865. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      77366. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2126.225
                            User time (sec):     2044.268
                          System time (sec):       81.957
                         Elapsed time (sec):     2160.549
  
                   Maximum memory used (kb):     2001916.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      4015564
                          Major page faults:           38
                 Voluntary context switches:       107694
