 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.11.06  09:50:28
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   96 groups


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


 INCAR:
   AEXX = 0.385000
   ENCUT = 520.000000
   HFSCREEN = 0.200000
   NELECT = 1124.000000
   SIGMA = 0.050000
   EDIFF = 1.00e-06
   ALGO = All
   PREC = Normal
   PRECFOCK = Fast
   IBRION = -1
   ICHARG = 1
   ISIF = 2
   ISMEAR = 0
   ISPIN = 2
   ISTART = 1
   ISYM = 0
   KPAR = 1
   LORBIT = 11
   NELM = 100
   NSW = 0
   NUPDOWN = 6
   MAGMOM = 176*0.0000 1*1.0000 30*0.0000 1*5.0000
   LCHARG = .TRUE.
   LHFCALC = .TRUE.
   LWAVE = .TRUE.
   LREAL = .FALSE.

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

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

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

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

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

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

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

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

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

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

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

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

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


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



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


 ion  position               nearest neighbor table
   1  0.431  0.352  0.361- 144 2.89 176 2.98  96 3.01  89 3.02  86 3.03 192 3.05 124 3.08 140 3.32
                           108 3.38 160 3.48  64 3.63  33 3.68  18 3.68  29 3.73  60 3.78  46 3.79
   2  0.443  0.343  0.865- 145 2.85  97 2.85 125 2.86  88 2.93 193 3.13 109 3.18  87 3.18 141 3.27
                           177 3.28 161 3.52  65 3.53  61 3.55  28 3.59  32 3.67  47 3.85  77 3.85
   3  0.432  0.852  0.363- 178 2.92  91 2.95 146 2.97  84 2.98  98 2.98 126 3.03 194 3.03 142 3.40
                           110 3.41 162 3.50  35 3.62  66 3.63  31 3.68 208 3.68  62 3.76  44 3.81
   4  0.433  0.857  0.860- 179 2.91  85 2.93  99 2.96  90 3.03 147 3.05 127 3.08 195 3.10 143 3.23
                           111 3.37 163 3.41  17 3.58  67 3.66  45 3.69  34 3.70  30 3.76  63 3.79
   5  0.928  0.351  0.359- 100 2.93 180 2.94 148 2.98  82 3.03  93 3.03 196 3.08 120 3.11 136 3.32
                           164 3.39 104 3.43  68 3.61  22 3.66  37 3.69  25 3.71  42 3.79  56 3.82
   6  0.921  0.348  0.864- 197 2.91 149 2.91 181 2.92  92 2.94 101 2.98  83 3.10 121 3.11 137 3.46
                           165 3.49 105 3.52  36 3.56  69 3.59  23 3.69  24 3.73  57 3.87  43 3.91
   7  0.931  0.851  0.362- 182 2.94 150 2.95 102 2.96  95 2.99  80 3.02 198 3.06 122 3.06 106 3.33
                           138 3.38 166 3.46  70 3.61  39 3.67  20 3.67  27 3.71  58 3.75  40 3.81
   8  0.929  0.851  0.861- 183 2.96 151 2.96 103 2.97  94 2.97  81 3.04 199 3.06 123 3.09 139 3.36
                           107 3.39 167 3.42  71 3.62  38 3.66  21 3.67  26 3.72  59 3.79  41 3.80
   9  0.069  0.148  0.138- 104 2.96 184 2.97 152 2.97  81 3.01  94 3.04 116 3.06 200 3.06 132 3.32
                           100 3.39 168 3.45  72 3.63  26 3.67  41 3.68  21 3.72  52 3.77  38 3.79
  10  0.067  0.137  0.634- 185 2.89  95 2.91  80 2.96 201 3.02 117 3.02 105 3.10 153 3.22 133 3.26
                           101 3.38 169 3.44  27 3.57  40 3.64  39 3.69  20 3.69  73 3.75  53 3.75
  11  0.066  0.648  0.141- 106 2.92 154 2.98 186 3.00  92 3.01  83 3.02 202 3.07 118 3.07 134 3.27
                           102 3.35 170 3.39  74 3.58  43 3.67  24 3.67  23 3.75  36 3.75  54 3.75
  12  0.068  0.651  0.637- 155 2.89  82 2.95 107 2.97 187 2.99 119 3.00 203 3.05  93 3.05 103 3.35
                           135 3.36 171 3.51  75 3.58  42 3.64  22 3.66  25 3.68  55 3.71  37 3.82
  13  0.571  0.149  0.140- 156 2.95 108 2.97 188 2.98  85 3.00  90 3.04 204 3.05 112 3.12 128 3.33
                            96 3.39 172 3.44  76 3.61  45 3.66  30 3.68  17 3.74  34 3.79  48 3.81
  14  0.571  0.148  0.637-  84 2.91 189 2.96 157 2.96 109 3.00  91 3.01 113 3.01 205 3.09 129 3.31
                           173 3.48  97 3.53  77 3.62  31 3.65  44 3.65 208 3.69  35 3.77  49 3.84
  15  0.575  0.648  0.147- 190 2.89 110 2.90 158 2.99  88 3.01 206 3.06  87 3.11 114 3.26 130 3.29
                           174 3.32  98 3.45  78 3.59  28 3.63  47 3.74  32 3.76  62 3.81  19 3.83
  16  0.572  0.649  0.637-  86 2.95 159 2.96 111 2.97 191 2.98 207 3.00  89 3.06 115 3.08 131 3.35
                            99 3.42 175 3.47  79 3.61  46 3.61  29 3.69  18 3.70  51 3.81  33 3.82
  17  0.391  0.087  0.897- 112 1.73 145 1.74 179 1.74  85 1.75  65 3.06  75 3.13  45 3.20  48 3.23
                             4 3.58  13 3.74   2 4.12
  18  0.392  0.588  0.397- 115 1.74 176 1.74 146 1.75  86 1.75  66 3.06  72 3.13  46 3.20  51 3.24
                             1 3.68  16 3.70   3 4.25
  19  0.400  0.600  0.900- 147 1.71 114 1.71  87 1.71 177 1.91  67 3.10  47 3.15  15 3.83   2 4.01
                             4 4.22
  20  0.893  0.086  0.396- 182 1.75 117 1.75 148 1.75  80 1.75  68 3.05  78 3.12  40 3.19  53 3.23
                             7 3.67  10 3.69   5 4.30
  21  0.890  0.087  0.897- 116 1.74 183 1.74 149 1.75  81 1.75  69 3.05  79 3.13  41 3.21  52 3.24
                             8 3.67   9 3.72   6 4.20
  22  0.891  0.588  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.05  76 3.13  42 3.21  55 3.24
                             5 3.66  12 3.66   7 4.25
  23  0.889  0.588  0.897- 118 1.74 151 1.74 181 1.74  83 1.75  71 3.05  77 3.12  43 3.19  54 3.24
                             6 3.69  11 3.75   8 4.26
  24  0.109  0.413  0.104- 152 1.74 186 1.74 121 1.75  92 1.75  72 3.05  66 3.13  36 3.20  57 3.24
                            11 3.67   6 3.73   9 4.26
  25  0.110  0.416  0.600- 120 1.72 187 1.73  93 1.74 153 1.78  67 3.11  73 3.12  37 3.20  56 3.23
                            12 3.68   5 3.71
  26  0.107  0.912  0.102- 123 1.74 184 1.75 154 1.75  94 1.75  74 3.06  64 3.14  38 3.20  59 3.24
                             9 3.67   8 3.72  11 4.30
  27  0.108  0.910  0.603- 122 1.74 155 1.74 185 1.75  95 1.75  75 3.04  65 3.13  39 3.20  58 3.24
                            10 3.57   7 3.71  12 4.17
  28  0.609  0.412  0.104- 156 1.74 125 1.74 190 1.74  88 1.76  76 3.05  70 3.13  32 3.21  61 3.25
                             2 3.59  15 3.63  13 4.25
  29  0.608  0.412  0.604- 124 1.74 191 1.74 157 1.75  89 1.75  77 3.06  71 3.13  33 3.21  60 3.24
                            16 3.69   1 3.73  14 4.24
  30  0.609  0.912  0.103- 188 1.74 127 1.75 158 1.75  90 1.76  78 3.05  68 3.13  34 3.21  63 3.23
                            13 3.68   4 3.76  15 4.34
  31  0.609  0.913  0.603- 126 1.74 189 1.75 159 1.75  91 1.76  79 3.07  69 3.13  35 3.21  62 3.24
                            14 3.65   3 3.68  16 4.25
  32  0.383  0.401  0.084-  88 1.59 130 1.61 160 1.62 193 1.64  48 2.98  57 3.07  28 3.21   2 3.67
                            15 3.76
  33  0.383  0.401  0.586-  89 1.59 131 1.62 192 1.63 161 1.63  49 2.97  56 3.08  29 3.21   1 3.68
                            16 3.82
  34  0.383  0.901  0.084-  90 1.59 128 1.61 162 1.63 195 1.63  50 3.01  59 3.07  30 3.21   4 3.70
                            13 3.79
  35  0.382  0.902  0.584-  91 1.59 129 1.61 163 1.63 194 1.63  51 2.98  58 3.08  31 3.21   3 3.62
                            14 3.77
  36  0.883  0.400  0.086-  92 1.60 134 1.61 164 1.62 197 1.63  52 2.99  61 3.07  24 3.20   6 3.56
                            11 3.75
  37  0.884  0.401  0.586-  93 1.60 135 1.61 196 1.63 165 1.63  53 2.99  60 3.09  25 3.20   5 3.69
                            12 3.82
  38  0.883  0.900  0.085-  94 1.59 132 1.61 166 1.63 199 1.63  54 2.99  63 3.09  26 3.20   8 3.66
                             9 3.79
  39  0.883  0.899  0.586-  95 1.60 133 1.61 167 1.62 198 1.63  55 2.98  62 3.08  27 3.20   7 3.67
                            10 3.69
  40  0.118  0.100  0.415-  80 1.59 138 1.61 168 1.63 201 1.63  56 2.99  49 3.08  20 3.19  10 3.64
                             7 3.81
  41  0.116  0.099  0.913-  81 1.59 139 1.61 200 1.63 169 1.63  57 2.98  48 3.07  21 3.21   9 3.68
                             8 3.80
  42  0.117  0.600  0.415-  82 1.60 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.21  12 3.64
                             5 3.79
  43  0.115  0.603  0.918-  83 1.58 171 1.62 202 1.62 137 1.63  59 2.97  50 3.06  23 3.19  11 3.67
                             6 3.91
  44  0.623  0.100  0.416-  84 1.59 142 1.60 205 1.63 172 1.63  60 2.98  53 3.08  14 3.65   3 3.81

  45  0.617  0.099  0.916-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.98  52 3.08  17 3.20  13 3.66
                             4 3.69
  46  0.617  0.600  0.415-  86 1.59 140 1.61 174 1.63 207 1.63  62 2.99  55 3.08  18 3.20  16 3.61
                             1 3.79
  47  0.618  0.600  0.915- 141 1.61  87 1.61 175 1.62 206 1.62  63 2.98  54 3.06  19 3.15  15 3.74
                             2 3.85
  48  0.327  0.199  0.076- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.98  41 3.07  64 3.10  17 3.23
                            13 3.81   1 3.94   9 4.11
  49  0.326  0.202  0.583- 113 1.58  97 1.62 201 1.62 161 1.63  33 2.97  65 3.08  40 3.08  14 3.84
                             2 3.88  10 4.06
  50  0.325  0.698  0.079- 114 1.60  98 1.61 162 1.62 202 1.62  34 3.01  43 3.06  66 3.09  15 3.91
                             3 3.92  11 4.13
  51  0.328  0.701  0.577- 115 1.58 203 1.62 163 1.63  99 1.63  35 2.98  67 3.07  42 3.08  18 3.24
                            16 3.81   4 3.89  12 4.13
  52  0.828  0.198  0.079- 116 1.59 100 1.62 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.24
                             9 3.77   5 3.87  13 4.10
  53  0.833  0.199  0.579- 117 1.59 205 1.62 101 1.62 165 1.63  37 2.99  44 3.08  69 3.10  20 3.23
                            10 3.75   6 3.94  14 4.14
  54  0.827  0.699  0.079- 118 1.58 102 1.62 166 1.62 206 1.63  38 2.99  47 3.06  70 3.10  23 3.24
                            11 3.75   7 3.90  15 4.08
  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 3.71   8 3.90  16 4.06
  56  0.173  0.301  0.421- 120 1.59 104 1.62 168 1.62 192 1.63  40 2.99  33 3.08  72 3.09  25 3.23
                             5 3.82   9 3.91   1 4.09
  57  0.172  0.302  0.923- 121 1.58 169 1.62 193 1.63 105 1.65  41 2.98  32 3.07  73 3.11  24 3.24
                             6 3.87  10 4.00   2 4.25
  58  0.171  0.801  0.421- 122 1.59 106 1.63 194 1.63 170 1.63  42 2.98  35 3.08  74 3.09  27 3.24
                             7 3.75  11 3.86   3 4.12
  59  0.172  0.803  0.922- 123 1.58 107 1.62 195 1.63 171 1.63  43 2.97  34 3.07  75 3.09  26 3.24
                             8 3.79  12 3.94   4 4.16
  60  0.672  0.301  0.423- 124 1.59 108 1.62 172 1.63 196 1.63  44 2.98  37 3.09  76 3.11  29 3.24
                             1 3.78  13 3.90   5 4.11
  61  0.673  0.301  0.923- 125 1.59 197 1.62 173 1.62 109 1.63  45 2.98  36 3.07  77 3.10  28 3.25
                             2 3.55  14 3.95   6 3.96
  62  0.673  0.802  0.422- 126 1.59 198 1.63 110 1.63 174 1.63  46 2.99  39 3.08  78 3.11  31 3.24
                             3 3.76  15 3.81   7 4.10
  63  0.671  0.801  0.921- 127 1.59 199 1.62 111 1.62 175 1.63  47 2.98  38 3.09  79 3.10  30 3.23
                             4 3.79  16 3.92   8 4.10
  64  0.321  0.084  0.196- 184 1.59 144 1.60 128 1.63  96 1.64  48 3.10 208 3.12  26 3.14   1 3.63
                            13 3.98   9 4.03
  65  0.321  0.084  0.700- 185 1.59 145 1.60 129 1.63  97 1.64  17 3.06  49 3.08  27 3.13   2 3.53
                            10 3.98  14 4.04
  66  0.323  0.584  0.199- 186 1.59 146 1.60 130 1.63  98 1.65  18 3.06  50 3.09  24 3.13   3 3.63
                            15 3.99  11 4.08
  67  0.322  0.586  0.696- 187 1.59 147 1.61 131 1.62  99 1.63  51 3.07  19 3.10  25 3.11   4 3.66
                            16 4.00  12 4.07
  68  0.823  0.083  0.200- 188 1.60 148 1.60 132 1.63 100 1.65  20 3.05  52 3.10  30 3.13   5 3.61
                             9 3.98  13 4.04
  69  0.823  0.083  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.59
                            10 3.97  14 4.04
  70  0.822  0.583  0.200- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.05  54 3.10  28 3.13   7 3.61
                            11 3.92  15 3.95
  71  0.822  0.583  0.700- 191 1.59 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.13   8 3.62
                            12 3.99  16 4.03
  72  0.178  0.417  0.301- 176 1.59 152 1.60 136 1.63 104 1.64  24 3.05  56 3.09  18 3.13   9 3.63
                             5 4.00   1 4.04
  73  0.167  0.415  0.800- 153 1.57 137 1.58 105 1.60 177 1.71  57 3.11  25 3.12  10 3.75   6 4.00

  74  0.175  0.914  0.299- 178 1.60 154 1.60 138 1.63 106 1.64  26 3.06  58 3.09  11 3.58   7 3.97
                             3 4.07
  75  0.177  0.916  0.800- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.04  59 3.09  17 3.13  12 3.58
                             8 4.00   4 4.03
  76  0.678  0.417  0.302- 180 1.60 156 1.60 140 1.63 108 1.64  28 3.05  60 3.11  22 3.13  13 3.61
                             1 3.97   5 4.01
  77  0.677  0.416  0.801- 181 1.59 157 1.60 141 1.63 109 1.65  29 3.06  61 3.10  23 3.12  14 3.62
                             2 3.85   6 3.96
  78  0.680  0.915  0.300- 182 1.60 158 1.60 142 1.62 110 1.65  30 3.05  62 3.11  20 3.12  15 3.59
                             7 4.02   3 4.02
  79  0.677  0.916  0.800- 183 1.59 159 1.60 143 1.63 111 1.65  31 3.07  63 3.10  21 3.13  16 3.61
                             4 3.92   8 4.03
  80  0.010  0.073  0.423-  40 1.59  20 1.75  10 2.96   7 3.02
  81  0.009  0.075  0.923-  41 1.59  21 1.75   9 3.01   8 3.04
  82  0.010  0.575  0.425-  42 1.60  22 1.75  12 2.95   5 3.03
  83  0.007  0.576  0.925-  43 1.58  23 1.75  11 3.02   6 3.10
  84  0.517  0.072  0.429-  44 1.59 208 1.87  14 2.91   3 2.98
  85  0.510  0.075  0.925-  45 1.60  17 1.75   4 2.93  13 3.00
  86  0.510  0.576  0.425-  46 1.59  18 1.75  16 2.95   1 3.03
  87  0.509  0.577  0.924-  47 1.61  19 1.71  15 3.11   2 3.18
  88  0.491  0.424  0.074-  32 1.59  28 1.76   2 2.93  15 3.01
  89  0.491  0.425  0.577-  33 1.59  29 1.75   1 3.02  16 3.06
  90  0.491  0.925  0.075-  34 1.59  30 1.76   4 3.03  13 3.04
  91  0.490  0.926  0.575-  35 1.59  31 1.76   3 2.95  14 3.01
  92  0.990  0.425  0.076-  36 1.60  24 1.75   6 2.94  11 3.01
  93  0.991  0.427  0.576-  37 1.60  25 1.74   5 3.03  12 3.05
  94  0.989  0.924  0.074-  38 1.59  26 1.75   8 2.97   9 3.04
  95  0.990  0.924  0.576-  39 1.60  27 1.75  10 2.91   7 2.99
  96  0.353  0.171  0.164-  48 1.62  64 1.64   1 3.01  13 3.39
  97  0.350  0.177  0.674-  49 1.62  65 1.64   2 2.85  14 3.53
  98  0.354  0.673  0.169-  50 1.61  66 1.65   3 2.98  15 3.45
  99  0.356  0.676  0.668-  51 1.63  67 1.63   4 2.96  16 3.42
 100  0.854  0.173  0.169-  52 1.62  68 1.65   5 2.93   9 3.39
 101  0.858  0.173  0.669-  53 1.62  69 1.65   6 2.98  10 3.38
 102  0.853  0.673  0.169-  54 1.62  70 1.65   7 2.96  11 3.35
 103  0.854  0.671  0.668-  55 1.62  71 1.64   8 2.97  12 3.35
 104  0.147  0.327  0.331-  56 1.62  72 1.64   9 2.96   5 3.43
 105  0.146  0.329  0.832-  73 1.60  57 1.65  10 3.10   6 3.52
 106  0.141  0.825  0.331-  58 1.63  74 1.64  11 2.92   7 3.33
 107  0.145  0.828  0.832-  59 1.62  75 1.64  12 2.97   8 3.39
 108  0.647  0.328  0.334-  60 1.62  76 1.64  13 2.97   1 3.38
 109  0.645  0.327  0.833-  61 1.63  77 1.65  14 3.00   2 3.18
 110  0.648  0.827  0.332-  62 1.63  78 1.65  15 2.90   3 3.41
 111  0.645  0.827  0.831-  63 1.62  79 1.65  16 2.97   4 3.37
 112  0.385  0.161  0.006-  48 1.58  17 1.73  13 3.12
 113  0.388  0.164  0.518-  49 1.58 208 1.85  14 3.01
 114  0.376  0.651  0.004-  50 1.60  19 1.71  15 3.26
 115  0.386  0.662  0.508-  51 1.58  18 1.74  16 3.08
 116  0.885  0.159  0.008-  52 1.59  21 1.74   9 3.06
 117  0.891  0.159  0.510-  53 1.59  20 1.75  10 3.02
 118  0.883  0.659  0.009-  54 1.58  23 1.74  11 3.07
 119  0.885  0.659  0.509-  55 1.59  22 1.74  12 3.00
 120  0.116  0.341  0.491-  56 1.59  25 1.72   5 3.11
 121  0.115  0.342  0.992-  57 1.58  24 1.75   6 3.11
 122  0.115  0.839  0.492-  58 1.59  27 1.74   7 3.06
 123  0.115  0.840  0.992-  59 1.58  26 1.74   8 3.09
 124  0.614  0.339  0.493-  60 1.59  29 1.74   1 3.08
 125  0.615  0.340  0.993-  61 1.59  28 1.74   2 2.86
 126  0.614  0.841  0.491-  62 1.59  31 1.74   3 3.03
 127  0.612  0.838  0.990-  63 1.59  30 1.75   4 3.08
 128  0.374  0.003  0.153-  34 1.61  64 1.63  13 3.33
 129  0.374  0.006  0.651-  35 1.61  65 1.63  14 3.31
 130  0.375  0.505  0.153-  32 1.61  66 1.63  15 3.29
 131  0.374  0.505  0.653-  33 1.62  67 1.62  16 3.35
 132  0.876  0.004  0.155-  38 1.61  68 1.63   9 3.32
 133  0.876  0.003  0.656-  39 1.61  69 1.63  10 3.26
 134  0.874  0.503  0.155-  36 1.61  70 1.63  11 3.27
 135  0.875  0.503  0.656-  37 1.61  71 1.63  12 3.36
 136  0.126  0.496  0.346-  42 1.61  72 1.63   5 3.32
 137  0.125  0.499  0.849-  73 1.58  43 1.63   6 3.46
 138  0.129  0.998  0.347-  40 1.61  74 1.63   7 3.38
 139  0.126  0.997  0.844-  41 1.61  75 1.63   8 3.36
 140  0.626  0.497  0.346-  46 1.61  76 1.63   1 3.32
 141  0.625  0.496  0.847-  47 1.61  77 1.63   2 3.27
 142  0.631  0.998  0.345-  44 1.60  78 1.62   3 3.40
 143  0.625  0.996  0.846-  45 1.61  79 1.63   4 3.23
 144  0.372  0.141  0.312-  64 1.60 208 1.85   1 2.89
 145  0.373  0.135  0.815-  65 1.60  17 1.74   2 2.85
 146  0.373  0.637  0.315-  66 1.60  18 1.75   3 2.97
 147  0.370  0.636  0.813-  67 1.61  19 1.71   4 3.05
 148  0.872  0.136  0.316-  68 1.60  20 1.75   5 2.98
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.91
 150  0.873  0.637  0.316-  70 1.60  22 1.75   7 2.95
 151  0.871  0.637  0.816-  71 1.60  23 1.74   8 2.96
 152  0.128  0.364  0.185-  72 1.60  24 1.74   9 2.97
 153  0.135  0.371  0.686-  73 1.57  25 1.78  10 3.22
 154  0.124  0.862  0.183-  74 1.60  26 1.75  11 2.98
 155  0.127  0.861  0.684-  75 1.60  27 1.74  12 2.89
 156  0.627  0.363  0.186-  76 1.60  28 1.74  13 2.95
 157  0.627  0.363  0.685-  77 1.60  29 1.75  14 2.96
 158  0.628  0.862  0.183-  78 1.60  30 1.75  15 2.99
 159  0.627  0.864  0.684-  79 1.60  31 1.75  16 2.96
 160  0.362  0.321  0.125-  32 1.62  48 1.63   1 3.48
 161  0.361  0.324  0.631-  33 1.63  49 1.63   2 3.52
 162  0.365  0.819  0.125-  50 1.62  34 1.63   3 3.50
 163  0.363  0.823  0.627-  51 1.63  35 1.63   4 3.41
 164  0.864  0.320  0.128-  36 1.62  52 1.63   5 3.39
 165  0.870  0.321  0.629-  37 1.63  53 1.63   6 3.49
 166  0.863  0.821  0.128-  54 1.62  38 1.63   7 3.46
 167  0.864  0.820  0.629-  39 1.62  55 1.63   8 3.42
 168  0.137  0.180  0.372-  56 1.62  40 1.63   9 3.45
 169  0.136  0.180  0.871-  57 1.62  41 1.63  10 3.44
 170  0.136  0.679  0.371-  42 1.63  58 1.63  11 3.39
 171  0.136  0.680  0.873-  43 1.62  59 1.63  12 3.51
 172  0.637  0.179  0.373-  44 1.63  60 1.63  13 3.44
 173  0.636  0.179  0.873-  61 1.62  45 1.63  14 3.48
 174  0.636  0.680  0.372-  46 1.63  62 1.63  15 3.32
 175  0.636  0.679  0.872-  47 1.62  63 1.63  16 3.47
 176  0.298  0.469  0.344-  72 1.59  18 1.74   1 2.98
 177  0.296  0.470  0.842-  73 1.71  19 1.91   2 3.28
 178  0.296  0.960  0.340-  74 1.60 208 1.85   3 2.92
 179  0.298  0.967  0.844-  75 1.60  17 1.74   4 2.91
 180  0.798  0.468  0.344-  76 1.60  22 1.74   5 2.94
 181  0.797  0.468  0.845-  77 1.59  23 1.74   6 2.92
 182  0.801  0.966  0.342-  78 1.60  20 1.75   7 2.94
 183  0.797  0.968  0.844-  79 1.59  21 1.74   8 2.96
 184  0.201  0.031  0.155-  64 1.59  26 1.75   9 2.97
 185  0.201  0.030  0.657-  65 1.59  27 1.75  10 2.89
 186  0.202  0.532  0.156-  66 1.59  24 1.74  11 3.00
 187  0.202  0.535  0.654-  67 1.59  25 1.73  12 2.99
 188  0.703  0.031  0.155-  68 1.60  30 1.74  13 2.98
 189  0.703  0.032  0.655-  69 1.60  31 1.75  14 2.96
 190  0.702  0.531  0.157-  70 1.60  28 1.74  15 2.89
 191  0.702  0.531  0.656-  71 1.59  29 1.74  16 2.98
 192  0.295  0.350  0.478-  56 1.63  33 1.63   1 3.05
 193  0.295  0.352  0.976-  57 1.63  32 1.64   2 3.13
 194  0.294  0.850  0.476-  58 1.63  35 1.63   3 3.03
 195  0.295  0.850  0.977-  59 1.63  34 1.63   4 3.10
 196  0.795  0.349  0.480-  37 1.63  60 1.63   5 3.08
 197  0.795  0.349  0.978-  61 1.62  36 1.63   6 2.91
 198  0.795  0.850  0.479-  62 1.63  39 1.63   7 3.06
 199  0.793  0.850  0.979-  63 1.62  38 1.63   8 3.06
 200  0.204  0.151  0.020-  48 1.62  41 1.63   9 3.06
 201  0.205  0.152  0.524-  49 1.62  40 1.63  10 3.02
 202  0.203  0.652  0.024-  43 1.62  50 1.62  11 3.07
 203  0.206  0.651  0.522-  51 1.62  42 1.63  12 3.05
 204  0.706  0.150  0.023-  52 1.63  45 1.63  13 3.05
 205  0.712  0.151  0.522-  53 1.62  44 1.63  14 3.09
 206  0.704  0.651  0.023-  47 1.62  54 1.63  15 3.06
 207  0.706  0.650  0.522-  55 1.63  46 1.63  16 3.00
 208  0.393  0.089  0.398- 144 1.85 178 1.85 113 1.85  84 1.87  64 3.12   3 3.68  14 3.69   1 4.27



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)
     0.430525757  0.351852379  0.361003387
     0.442845011  0.343325053  0.864926627
     0.431828558  0.852153291  0.363195343
     0.432605467  0.857444844  0.859506097
     0.928028960  0.351123615  0.358632493
     0.920938663  0.348141185  0.863971212
     0.930714787  0.850693437  0.362021312
     0.928854984  0.851240459  0.860932128
     0.069431815  0.148154817  0.137946393
     0.067189442  0.137441459  0.633854306
     0.066169218  0.647509011  0.141063857
     0.067578277  0.651354706  0.636514059
     0.570678383  0.148995561  0.140044302
     0.570855715  0.147630738  0.636833601
     0.575479763  0.647986731  0.146558348
     0.571904428  0.649394655  0.637013816
     0.391284973  0.086621236  0.896803897
     0.391840410  0.588488545  0.397395568
     0.399593805  0.600009948  0.900497160
     0.892712404  0.086404159  0.396462010
     0.890468707  0.087227979  0.896832462
     0.891370164  0.587521484  0.397333319
     0.888785306  0.587776666  0.897313244
     0.108835786  0.412851132  0.103552013
     0.109639583  0.416210914  0.599809124
     0.107489850  0.911958920  0.102472701
     0.108269638  0.910330017  0.602719282
     0.609131685  0.411718806  0.104218704
     0.608455355  0.411571106  0.603651496
     0.609131021  0.911700525  0.102659860
     0.608585544  0.913015657  0.602558320
     0.383105506  0.401157037  0.084322631
     0.382672526  0.401256274  0.585868625
     0.383086770  0.900527022  0.084222483
     0.382321390  0.902063787  0.583610438
     0.883111799  0.400205328  0.086345758
     0.883978276  0.400558790  0.586371721
     0.882510493  0.900318181  0.085369081
     0.883034558  0.899468047  0.586153262
     0.118413183  0.100096449  0.414976684
     0.116150921  0.099364865  0.912712598
     0.117130632  0.599502236  0.414581168
     0.114750803  0.603241562  0.917760469
     0.622628886  0.099551911  0.415628000
     0.617311494  0.099352936  0.915543474
     0.617298931  0.599992461  0.415079159
     0.618345451  0.600219759  0.915275434
     0.326681848  0.198645599  0.075589190
     0.326492633  0.202293943  0.583269037
     0.324968824  0.698026067  0.078828572
     0.328198125  0.701161494  0.577408481
     0.828010993  0.198042766  0.078625841
     0.833157914  0.198563776  0.579350164
     0.827136885  0.698887148  0.079234040
     0.827844443  0.697744834  0.578434907
     0.173123023  0.301477448  0.421035946
     0.172297793  0.301875651  0.922792823
     0.171191467  0.800675556  0.421002709
     0.172212125  0.802527925  0.922022258
     0.672453961  0.301426623  0.423100281
     0.672766549  0.300999409  0.922941710
     0.672549880  0.801835162  0.422206418
     0.671337341  0.801277089  0.921368929
     0.321152347  0.083546079  0.196131196
     0.320997069  0.083662621  0.699542356
     0.322764645  0.583709900  0.199496224
     0.322325086  0.585987088  0.696070581
     0.822978644  0.083302186  0.199649681
     0.823388302  0.083264508  0.699528097
     0.822387804  0.583407567  0.199988771
     0.822203133  0.582813213  0.699615424
     0.178130955  0.416793803  0.300813069
     0.166633734  0.415281718  0.799548176
     0.175276224  0.913718449  0.299139629
     0.177359910  0.916156982  0.800276710
     0.677613687  0.416525072  0.301798261
     0.676594050  0.415705156  0.801412732
     0.680172758  0.915335873  0.299645035
     0.676978360  0.916202243  0.800409164
     0.010470315  0.073457855  0.423360734
     0.008812538  0.074821205  0.922609458
     0.009716480  0.575126421  0.424810649
     0.007153998  0.575689432  0.925418437
     0.517026157  0.072189523  0.428661213
     0.509605444  0.074539870  0.925213502
     0.509884918  0.575759913  0.425261584
     0.509485760  0.576682951  0.924271011
     0.490728940  0.424367802  0.074462462
     0.490508809  0.424708222  0.577068748
     0.490896957  0.924644803  0.075046406
     0.490404789  0.926040246  0.574751134
     0.990460487  0.424872954  0.075973496
     0.991394346  0.426519412  0.575866222
     0.989225636  0.923944364  0.073831454
     0.990398765  0.923647993  0.575682845
     0.352900506  0.171487224  0.164179736
     0.349898298  0.177094199  0.673663283
     0.353714452  0.673126094  0.168504099
     0.356027469  0.676453649  0.668448004
     0.854496440  0.172562635  0.168781908
     0.857927380  0.172710589  0.669426805
     0.853299963  0.672525721  0.168804301
     0.854069574  0.671253090  0.667976589
     0.146993570  0.327070648  0.331124341
     0.146211077  0.329322776  0.832373372
     0.141445379  0.825431010  0.330541657
     0.144862196  0.827901124  0.832094567
     0.646539579  0.328084810  0.333648004
     0.645107135  0.327051773  0.833085388
     0.647554115  0.827222449  0.331734117
     0.645113157  0.826746752  0.831181062
     0.384877931  0.160854058  0.006387847
     0.387925179  0.163891281  0.517665336
     0.376438918  0.651424497  0.004163127
     0.385879173  0.661726351  0.508099994
     0.885270618  0.159108551  0.008477735
     0.890871880  0.158719917  0.509941548
     0.883298406  0.658989414  0.008500233
     0.885499631  0.659009435  0.508672683
     0.115791831  0.341435823  0.491022990
     0.114798361  0.341731921  0.991666218
     0.114508154  0.839198350  0.491784427
     0.114890364  0.840309471  0.992080875
     0.614349575  0.339415260  0.492625055
     0.615375262  0.340032900  0.992976589
     0.614284464  0.840845525  0.491205005
     0.611527177  0.837639401  0.989882414
     0.373630537  0.002946126  0.153321265
     0.373629610  0.005916625  0.651151848
     0.375336907  0.504736943  0.153073897
     0.373890516  0.505472520  0.653133876
     0.875725958  0.004038225  0.155083401
     0.875719003  0.003155477  0.655667593
     0.874337512  0.503463174  0.154603668
     0.875014281  0.502882233  0.656191227
     0.125515610  0.496004859  0.346176762
     0.124840956  0.499171599  0.849280987
     0.129475609  0.998192214  0.347361743
     0.125632444  0.997032190  0.843674434
     0.625588482  0.496672551  0.346221979
     0.624508094  0.495644439  0.847157755
     0.631107726  0.997673274  0.344786386
     0.625077470  0.995891438  0.846438751
     0.372248874  0.141209708  0.312414244
     0.372958098  0.135247024  0.815386851
     0.373464703  0.636774131  0.315307640
     0.369890534  0.636338777  0.812864166
     0.872316741  0.136370405  0.315876957
     0.871838146  0.136865430  0.815845588
     0.872727454  0.636740087  0.316022374
     0.871409385  0.636682559  0.815889462
     0.128068401  0.363722390  0.184617984
     0.135202862  0.371324124  0.686423158
     0.123770817  0.861960216  0.183268581
     0.127456585  0.861400339  0.684104222
     0.626793462  0.362693285  0.185525505
     0.626533512  0.362739264  0.685476366
     0.628471430  0.861503867  0.183339580
     0.626733273  0.864073048  0.684335137
     0.361637642  0.320703123  0.125250081
     0.361122104  0.324456747  0.631360913
     0.364609884  0.819280535  0.125271547
     0.362934780  0.823021622  0.626942236
     0.863947086  0.320268890  0.128401543
     0.870015578  0.320887817  0.629437647
     0.863314901  0.820730521  0.128039878
     0.864157708  0.819856534  0.628682326
     0.137034038  0.179682801  0.372358287
     0.135946083  0.180333376  0.871041825
     0.136120226  0.678652266  0.371481560
     0.136154804  0.680075132  0.873208687
     0.637121703  0.179447744  0.372930697
     0.636489830  0.179087770  0.873078397
     0.636358745  0.679598241  0.372395790
     0.636497470  0.678982755  0.871978943
     0.298471979  0.469153293  0.344288779
     0.295641216  0.470332648  0.842086618
     0.296140883  0.960320990  0.339790220
     0.297899479  0.967283570  0.843797159
     0.798014442  0.468047971  0.343968125
     0.796885692  0.467688072  0.844542066
     0.800673295  0.966045487  0.342439323
     0.797380952  0.967749566  0.843640243
     0.200981896  0.031149455  0.154552686
     0.200806986  0.030442851  0.656892802
     0.202453741  0.531818338  0.155961104
     0.202091780  0.535358333  0.653860454
     0.702562132  0.030620527  0.155302935
     0.702894570  0.032046520  0.655303452
     0.701908156  0.531373102  0.157083383
     0.701869421  0.530770072  0.656289658
     0.295309595  0.349739011  0.478016377
     0.294872953  0.352486229  0.976217820
     0.293781345  0.849962509  0.475994194
     0.294720606  0.849650283  0.976795002
     0.794882653  0.349447267  0.479686617
     0.795057911  0.349386616  0.978495462
     0.794699588  0.849584811  0.479006618
     0.793221880  0.850270351  0.978551482
     0.204387119  0.150654928  0.019969246
     0.204771945  0.152483789  0.523818019
     0.202672635  0.651624911  0.024469737
     0.205858966  0.651173738  0.522060977
     0.705605274  0.150156306  0.022885480
     0.711594353  0.151427309  0.522491342
     0.704472384  0.650704956  0.023293923
     0.705536623  0.650375213  0.522498863
     0.392936026  0.088673325  0.398239355

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

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



 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.075703607  0.075291458  0.072686430

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

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


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




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

 SYSTEM =  unknown system                          
 POSCAR =   K Al Si  O Fe                          

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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

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


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

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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



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

  length of vectors


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

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

 position of ions in fractional coordinates (direct lattice) 
   0.43052576  0.35185238  0.36100339
   0.44284501  0.34332505  0.86492663
   0.43182856  0.85215329  0.36319534
   0.43260547  0.85744484  0.85950610
   0.92802896  0.35112361  0.35863249
   0.92093866  0.34814119  0.86397121
   0.93071479  0.85069344  0.36202131
   0.92885498  0.85124046  0.86093213
   0.06943181  0.14815482  0.13794639
   0.06718944  0.13744146  0.63385431
   0.06616922  0.64750901  0.14106386
   0.06757828  0.65135471  0.63651406
   0.57067838  0.14899556  0.14004430
   0.57085571  0.14763074  0.63683360
   0.57547976  0.64798673  0.14655835
   0.57190443  0.64939466  0.63701382
   0.39128497  0.08662124  0.89680390
   0.39184041  0.58848855  0.39739557
   0.39959381  0.60000995  0.90049716
   0.89271240  0.08640416  0.39646201
   0.89046871  0.08722798  0.89683246
   0.89137016  0.58752148  0.39733332
   0.88878531  0.58777667  0.89731324
   0.10883579  0.41285113  0.10355201
   0.10963958  0.41621091  0.59980912
   0.10748985  0.91195892  0.10247270
   0.10826964  0.91033002  0.60271928
   0.60913169  0.41171881  0.10421870
   0.60845536  0.41157111  0.60365150
   0.60913102  0.91170052  0.10265986
   0.60858554  0.91301566  0.60255832
   0.38310551  0.40115704  0.08432263
   0.38267253  0.40125627  0.58586863
   0.38308677  0.90052702  0.08422248
   0.38232139  0.90206379  0.58361044
   0.88311180  0.40020533  0.08634576
   0.88397828  0.40055879  0.58637172
   0.88251049  0.90031818  0.08536908
   0.88303456  0.89946805  0.58615326
   0.11841318  0.10009645  0.41497668
   0.11615092  0.09936486  0.91271260
   0.11713063  0.59950224  0.41458117
   0.11475080  0.60324156  0.91776047
   0.62262889  0.09955191  0.41562800
   0.61731149  0.09935294  0.91554347
   0.61729893  0.59999246  0.41507916
   0.61834545  0.60021976  0.91527543
   0.32668185  0.19864560  0.07558919
   0.32649263  0.20229394  0.58326904
   0.32496882  0.69802607  0.07882857
   0.32819813  0.70116149  0.57740848
   0.82801099  0.19804277  0.07862584
   0.83315791  0.19856378  0.57935016
   0.82713688  0.69888715  0.07923404
   0.82784444  0.69774483  0.57843491
   0.17312302  0.30147745  0.42103595
   0.17229779  0.30187565  0.92279282
   0.17119147  0.80067556  0.42100271
   0.17221213  0.80252793  0.92202226
   0.67245396  0.30142662  0.42310028
   0.67276655  0.30099941  0.92294171
   0.67254988  0.80183516  0.42220642
   0.67133734  0.80127709  0.92136893
   0.32115235  0.08354608  0.19613120
   0.32099707  0.08366262  0.69954236
   0.32276465  0.58370990  0.19949622
   0.32232509  0.58598709  0.69607058
   0.82297864  0.08330219  0.19964968
   0.82338830  0.08326451  0.69952810
   0.82238780  0.58340757  0.19998877
   0.82220313  0.58281321  0.69961542
   0.17813095  0.41679380  0.30081307
   0.16663373  0.41528172  0.79954818
   0.17527622  0.91371845  0.29913963
   0.17735991  0.91615698  0.80027671
   0.67761369  0.41652507  0.30179826
   0.67659405  0.41570516  0.80141273
   0.68017276  0.91533587  0.29964503
   0.67697836  0.91620224  0.80040916
   0.01047032  0.07345785  0.42336073
   0.00881254  0.07482121  0.92260946
   0.00971648  0.57512642  0.42481065
   0.00715400  0.57568943  0.92541844
   0.51702616  0.07218952  0.42866121
   0.50960544  0.07453987  0.92521350
   0.50988492  0.57575991  0.42526158
   0.50948576  0.57668295  0.92427101
   0.49072894  0.42436780  0.07446246
   0.49050881  0.42470822  0.57706875
   0.49089696  0.92464480  0.07504641
   0.49040479  0.92604025  0.57475113
   0.99046049  0.42487295  0.07597350
   0.99139435  0.42651941  0.57586622
   0.98922564  0.92394436  0.07383145
   0.99039877  0.92364799  0.57568285
   0.35290051  0.17148722  0.16417974
   0.34989830  0.17709420  0.67366328
   0.35371445  0.67312609  0.16850410
   0.35602747  0.67645365  0.66844800
   0.85449644  0.17256263  0.16878191
   0.85792738  0.17271059  0.66942681
   0.85329996  0.67252572  0.16880430
   0.85406957  0.67125309  0.66797659
   0.14699357  0.32707065  0.33112434
   0.14621108  0.32932278  0.83237337
   0.14144538  0.82543101  0.33054166
   0.14486220  0.82790112  0.83209457
   0.64653958  0.32808481  0.33364800
   0.64510714  0.32705177  0.83308539
   0.64755411  0.82722245  0.33173412
   0.64511316  0.82674675  0.83118106
   0.38487793  0.16085406  0.00638785
   0.38792518  0.16389128  0.51766534
   0.37643892  0.65142450  0.00416313
   0.38587917  0.66172635  0.50809999
   0.88527062  0.15910855  0.00847773
   0.89087188  0.15871992  0.50994155
   0.88329841  0.65898941  0.00850023
   0.88549963  0.65900944  0.50867268
   0.11579183  0.34143582  0.49102299
   0.11479836  0.34173192  0.99166622
   0.11450815  0.83919835  0.49178443
   0.11489036  0.84030947  0.99208087
   0.61434957  0.33941526  0.49262506
   0.61537526  0.34003290  0.99297659
   0.61428446  0.84084552  0.49120501
   0.61152718  0.83763940  0.98988241
   0.37363054  0.00294613  0.15332126
   0.37362961  0.00591662  0.65115185
   0.37533691  0.50473694  0.15307390
   0.37389052  0.50547252  0.65313388
   0.87572596  0.00403822  0.15508340
   0.87571900  0.00315548  0.65566759
   0.87433751  0.50346317  0.15460367
   0.87501428  0.50288223  0.65619123
   0.12551561  0.49600486  0.34617676
   0.12484096  0.49917160  0.84928099
   0.12947561  0.99819221  0.34736174
   0.12563244  0.99703219  0.84367443
   0.62558848  0.49667255  0.34622198
   0.62450809  0.49564444  0.84715775
   0.63110773  0.99767327  0.34478639
   0.62507747  0.99589144  0.84643875
   0.37224887  0.14120971  0.31241424
   0.37295810  0.13524702  0.81538685
   0.37346470  0.63677413  0.31530764
   0.36989053  0.63633878  0.81286417
   0.87231674  0.13637040  0.31587696
   0.87183815  0.13686543  0.81584559
   0.87272745  0.63674009  0.31602237
   0.87140938  0.63668256  0.81588946
   0.12806840  0.36372239  0.18461798
   0.13520286  0.37132412  0.68642316
   0.12377082  0.86196022  0.18326858
   0.12745658  0.86140034  0.68410422
   0.62679346  0.36269328  0.18552550
   0.62653351  0.36273926  0.68547637
   0.62847143  0.86150387  0.18333958
   0.62673327  0.86407305  0.68433514
   0.36163764  0.32070312  0.12525008
   0.36112210  0.32445675  0.63136091
   0.36460988  0.81928054  0.12527155
   0.36293478  0.82302162  0.62694224
   0.86394709  0.32026889  0.12840154
   0.87001558  0.32088782  0.62943765
   0.86331490  0.82073052  0.12803988
   0.86415771  0.81985653  0.62868233
   0.13703404  0.17968280  0.37235829
   0.13594608  0.18033338  0.87104183
   0.13612023  0.67865227  0.37148156
   0.13615480  0.68007513  0.87320869
   0.63712170  0.17944774  0.37293070
   0.63648983  0.17908777  0.87307840
   0.63635875  0.67959824  0.37239579
   0.63649747  0.67898275  0.87197894
   0.29847198  0.46915329  0.34428878
   0.29564122  0.47033265  0.84208662
   0.29614088  0.96032099  0.33979022
   0.29789948  0.96728357  0.84379716
   0.79801444  0.46804797  0.34396813
   0.79688569  0.46768807  0.84454207
   0.80067329  0.96604549  0.34243932
   0.79738095  0.96774957  0.84364024
   0.20098190  0.03114946  0.15455269
   0.20080699  0.03044285  0.65689280
   0.20245374  0.53181834  0.15596110
   0.20209178  0.53535833  0.65386045
   0.70256213  0.03062053  0.15530293
   0.70289457  0.03204652  0.65530345
   0.70190816  0.53137310  0.15708338
   0.70186942  0.53077007  0.65628966
   0.29530959  0.34973901  0.47801638
   0.29487295  0.35248623  0.97621782
   0.29378134  0.84996251  0.47599419
   0.29472061  0.84965028  0.97679500
   0.79488265  0.34944727  0.47968662
   0.79505791  0.34938662  0.97849546
   0.79469959  0.84958481  0.47900662
   0.79322188  0.85027035  0.97855148
   0.20438712  0.15065493  0.01996925
   0.20477195  0.15248379  0.52381802
   0.20267264  0.65162491  0.02446974
   0.20585897  0.65117374  0.52206098
   0.70560527  0.15015631  0.02288548
   0.71159435  0.15142731  0.52249134
   0.70447238  0.65070496  0.02329392
   0.70553662  0.65037521  0.52249886
   0.39293603  0.08867333  0.39823935

 position of ions in cartesian coordinates  (Angst):
   3.60743287  2.65458664  4.96658577
   1.81866723 -1.15330366 11.89942375
   1.81587428 10.16138430  4.99674210
  -0.16155291  6.61686908 11.82484958
  10.90817878  2.66094089  4.93396766
   8.80946300 -1.07390913 11.88627941
   9.13476542 10.14800594  4.98059010
   7.12547827  6.51316354 11.84446852
  -0.06387588  1.22044807  1.89782871
  -2.02629323 -2.56178436  8.72039401
  -1.92258353  8.70625226  1.94071793
  -3.88212642  5.14628008  8.75698617
   7.26832386  1.21777095  1.92669117
   5.30418771 -2.43032762  8.76138234
   5.51558537  8.67331453  2.01630963
   3.51162140  5.11315843  8.76386169
   1.86134503 -5.24601454 12.33798250
   2.04393904  5.94704272  5.46725943
   0.11933185  2.44661599 12.38879341
  11.19407997 -1.59576114  5.45441580
   9.17237863 -5.23709979 12.33837549
   9.36607085  5.93295599  5.46640303
   7.34296930  2.28591863 12.34498995
  -0.30344403  5.45171863  1.42464025
  -2.27330669  1.87854791  8.25200973
  -2.11652790 12.96446276  1.40979136
  -4.08460779  9.28714813  8.29204687
   7.02761450  5.42982414  1.43381239
   5.03609651  1.78072402  8.30487202
   5.23299515 12.95921074  1.41236625
   3.23627738  9.32870625  8.28983241
   3.83320321  5.41629345  1.16008768
   1.83597421  1.75547572  8.06022016
   2.03473314 12.92583023  1.15870987
   0.03602150  9.30238606  8.02915263
  11.15398492  5.38721007  1.18792130
   9.18091073  1.74131434  8.06714162
   9.34778300 12.91431748  1.17448444
   7.37101810  9.24478725  8.06413611
  -0.27265097 -1.52507117  5.70913561
  -2.27856625 -5.17056022 12.55685006
  -2.08859336  5.98716073  5.70369422
  -4.13393768  2.36915094 12.62629728
   7.11377895 -1.53801509  5.71809625
   5.05253570 -5.19141076 12.59579647
   5.23542131  5.99089567  5.71054543
   3.26476334  2.34185925 12.59210885
   3.77061531  2.43499052  1.03993539
   1.73983075 -1.21725050  8.02445573
   1.93403130  9.92029954  1.08450191
  -0.00870692  6.32679413  7.94382781
  11.10549855  2.40375224  1.08171279
   9.19176025 -1.24472360  7.97054096
   9.28637513  9.93028649  1.09008023
   7.31963469  6.26792431  7.95794910
  -0.22048673  1.45876082  5.79249728
  -2.22537617 -2.19910137 12.69553103
  -2.04662722  8.96522457  5.79204002
  -4.02678454  5.33461203 12.68492981
   7.08699235  1.44292273  5.82089783
   5.10934753 -2.21336422 12.69757938
   5.28961153  8.97387151  5.80860032
   3.29278851  5.32057439 12.67594148
   3.62575635 -0.17591280  2.69831929
   1.62513107 -3.85008985  9.62411223
   1.83457017  7.32025766  2.74461443
  -0.15086827  3.72849192  9.57634850
  10.96471806 -0.20527224  2.74672565
   8.98694557 -3.85597199  9.62391606
   9.15347440  7.31211502  2.75139076
   7.16999882  3.65488316  9.62511748
  -0.08531659  4.07059432  4.13850385
  -2.22768383  0.40607307 10.99996492
  -1.91028414 11.55484986  4.11548112
  -3.87744515  7.93219299 11.00998789
   7.22945409  4.05935961  4.15205785
   5.23460654  0.39882504 11.02561697
   5.47891264 11.57547984  4.12243436
   3.44156729  7.93190636 11.01181016
  -1.79140643 -1.98684460  5.82448108
  -3.80201505 -5.61187966 12.69300835
  -3.61507686  5.54593629  5.84442861
  -5.64145117  1.89894295 12.73165351
   5.61346325 -2.04462027  5.89740361
   3.52557095 -5.63512480 12.72883406
   3.70861060  5.55216908  5.85063246
   1.71897707  1.92226060 12.71586754
   5.36548329  5.83730283  1.02443417
   3.36629589  2.17236936  7.93915386
   3.56376742 13.35548272  1.03246791
   1.56831028  9.72760047  7.90726875
  12.67902496  5.83386495  1.04522255
  10.70280975  2.20838433  7.92260983
  10.87191734 13.35382216  1.01575293
   8.89843156  9.68482583  7.92008698
   3.90095407  1.37973017  2.25873987
   1.81474458 -2.25623048  9.26807502
   2.08895144  8.89107521  2.31823326
   0.12668371  5.29049877  9.19632464
  11.22748813  1.36229540  2.32205528
   9.29026859 -2.29120994  9.20979072
   9.40914094  8.87985557  2.32236336
   7.44389240  5.21574257  9.18983904
  -0.33863825  2.50013275  4.55551803
  -2.34756337 -1.12614447 11.45156498
  -2.21256659  9.99801177  4.54750163
  -4.16196052  6.37279336 11.44772926
   6.96633298  2.49695437  4.59023789
   4.96690800 -1.16549171 11.46136070
   5.19103612 10.01624145  4.56390716
   3.17479050  6.36210603 11.43516151
   5.03398176  2.37204697  0.08788225
   3.03853609 -1.31565336  7.12189798
   3.15227524  9.76478257  0.05727516
   1.25345900  6.23991883  6.99030062
  12.36301844  2.33054009  0.11663436
  10.45627792 -1.33701344  7.01563621
  10.53360202  9.84686315  0.11694387
   8.58070225  6.19488396  6.99817952
  -1.48210463  1.54854889  6.75535987
  -3.48467130 -2.10271671 13.64307234
  -3.29673665  9.02762369  6.76583552
  -5.28070801  5.39114546 13.64877708
   5.82297579  1.50646822  6.77740065
   3.84999052 -2.13783252 13.66110008
   4.02164415  9.05662249  6.75786399
   2.01365249  5.36705004 13.61853126
   4.85479461 -1.07525873  2.10935199
   2.86829960 -4.66577247  8.95836886
   3.07346346  6.47175403  2.10594877
   1.06499315  2.83135561  8.98563706
  12.19985783 -1.07170451  2.13359497
  10.21622436 -4.74026479  9.02049525
  10.38262923  6.44143047  2.12699494
   8.40394354  2.77008170  9.02769925
  -1.32149715  4.93040832  4.76260512
  -3.33949941  1.30433700 11.68417531
  -3.07692422 12.47292457  4.77890776
  -5.09880908  8.83138568 11.60704190
   6.00227723  4.94011794  4.76322720
   4.00204553  1.26680460 11.65496447
   4.28436841 12.48392686  4.74347671
   2.21148900  8.79404755 11.64507261
   3.70515931 -0.15795404  4.29810964
   1.74083570 -3.92033939 11.21786908
   1.92660219  7.27250120  4.33791619
  -0.09888828  3.63277632 11.18316267
  11.03513174 -0.25600537  4.34574869
   9.04206914 -3.89935385 11.22418025
   9.23837812  7.26677028  4.34774930
   7.23540987  3.61585477 11.22478386
  -0.16646024  4.12104436  2.53992368
  -2.08087240  0.57114581  9.44362189
  -2.01858217 11.62267947  2.52135896
  -3.95027595  7.95713795  9.41171860
   7.14025703  4.09894340  2.55240911
   5.15208556  0.44897258  9.43059618
   5.37693747 11.61529911  2.52233576
   3.35387536  7.99564014  9.41489547
   3.64602709  3.90768959  1.72315633
   1.61630960  0.26848862  8.68609059
   1.89374855 11.40442077  1.72345165
  -0.13529013  7.79745340  8.62529965
  10.99420936  3.87814811  1.76651327
   9.09238256  0.22886797  8.65963083
   9.18385800 11.40600909  1.76153759
   7.21241127  7.73715516  8.64923933
  -0.11734945 -0.01716508  5.12280338
  -2.11479953 -3.64879082 11.98355497
  -1.92440827  7.49201986  5.11074160
  -3.92027351  3.84978231 12.01336606
   7.20780080 -0.02487930  5.13067843
   5.21486136 -3.68239157 12.01157357
   5.39734172  7.49956832  5.12331933
   3.41885284  3.84233636 11.99644757
   1.31661928  4.54043933  4.73663077
  -0.70475332  0.92323205 11.58519715
  -0.46872949 11.95875931  4.67474082
  -2.46833747  8.38317272 11.60873031
   8.64046083  4.52616053  4.73221930
   6.63854992  0.86553695 11.61897854
   6.89183227 12.02549218  4.71118645
   4.84830125  8.39132550 11.60657150
   2.21892365 -0.66016964  2.12629355
   0.22522623 -4.33890316  9.03735134
   0.43162601  6.85788248  2.14567017
  -1.56248244  3.27542985  8.99563312
   9.56629357 -0.67360125  2.13661526
   7.58163344 -4.30318398  9.01548549
   7.74607348  6.84299274  2.16111018
   5.76643559  3.18870005  9.02905344
   1.16964976  1.76837509  6.57641845
  -0.82389639 -1.82820407 13.43053751
  -0.64638155  9.30478054  6.54859781
  -2.61906696  5.64321720 13.43847823
   8.48310784  1.75179210  6.59939715
   6.50622889 -1.89144303 13.46187269
   6.68176702  9.27710441  6.59004191
   4.67506249  5.63971500 13.46264339
   2.37251911  2.11951522  0.27473141
   0.37190257 -1.53210991  7.20654490
   0.52518364  9.61951639  0.33664795
  -1.40134236  5.97930016  7.18237200
   9.70587885  2.09072320  0.31485217
   7.80621633 -1.53830828  7.18829284
   7.88482205  9.61426927  0.32047142
   5.92036438  5.96409564  7.18839632
   3.85683830 -1.57461894  5.47886802



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


 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         1768
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   517294. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      19246. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      4.6270: real time      4.6503
 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    1124.0000029 magnetization       5.9999985
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          794 (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      0.0117: real time      0.0117


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




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


    POTLOK:  cpu time      0.2115: real time      0.2128
    SETDIJ:  cpu time      0.0985: real time      0.0990
    TRIAL :  cpu time     93.0223: real time     93.6349
    CORREC:  cpu time     85.0630: real time     85.6424
    CHARGE:  cpu time      0.2107: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time    178.6226: real time    179.8194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095513E+04  (-0.1189457E-01)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106012 magnetization       3.8667827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.26473275
  -exchange      EXHF   =      4801.95828309
  -V(xc)+E(xc)   XCENC  =      1967.26662942
  PAW double counting   =    318741.49386934  -317864.03288474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10850.10666239
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.51299893 eV

  energy without entropy =    -2095.51299893  energy(sigma->0) =    -2095.51299893
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2101: real time      0.2114
    SETDIJ:  cpu time      0.0987: real time      0.0992
    TRIAL :  cpu time     92.8586: real time     93.4573
    CORREC:  cpu time     84.9950: real time     85.5601
    CHARGE:  cpu time      0.2050: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time    178.3684: real time    179.5488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189418E-01  (-0.1978619E-02)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0105695 magnetization       3.8667619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.51754750
  -exchange      EXHF   =      4801.95963515
  -V(xc)+E(xc)   XCENC  =      1967.26821484
  PAW double counting   =    318743.52862729  -317866.06848328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.86783871
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52489311 eV

  energy without entropy =    -2095.52489311  energy(sigma->0) =    -2095.52489311
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2106: real time      0.2118
    SETDIJ:  cpu time      0.0993: real time      0.0998
    TRIAL :  cpu time     92.7954: real time     93.4022
    CORREC:  cpu time     84.9984: real time     85.5432
    CHARGE:  cpu time      0.2149: real time      0.2161
    --------------------------------------------
      LOOP:  cpu time    178.3196: real time    179.4868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1978614E-02  (-0.3546013E-03)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106328 magnetization       3.8667665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.45643989
  -exchange      EXHF   =      4801.95822031
  -V(xc)+E(xc)   XCENC  =      1967.26718159
  PAW double counting   =    318742.00388397  -317864.54265943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.92955739
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52687172 eV

  energy without entropy =    -2095.52687172  energy(sigma->0) =    -2095.52687172
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2253: real time      0.2266
    SETDIJ:  cpu time      0.0990: real time      0.0995
    TRIAL :  cpu time     92.9861: real time     93.6181
    CORREC:  cpu time     84.9285: real time     85.4657
    CHARGE:  cpu time      0.2131: real time      0.2142
    --------------------------------------------
      LOOP:  cpu time    178.4531: real time    179.6379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3546129E-03  (-0.9149118E-04)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106563 magnetization       3.8667801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.43544952
  -exchange      EXHF   =      4801.95853733
  -V(xc)+E(xc)   XCENC  =      1967.26720220
  PAW double counting   =    318741.29328273  -317863.83191336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.95138483
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52722634 eV

  energy without entropy =    -2095.52722634  energy(sigma->0) =    -2095.52722634
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2086: real time      0.2098
    SETDIJ:  cpu time      0.0988: real time      0.0992
    TRIAL :  cpu time     95.2369: real time     95.8531
    CORREC:  cpu time     86.6168: real time     87.2186
    CHARGE:  cpu time      0.2144: real time      0.2155
    --------------------------------------------
      LOOP:  cpu time    182.3871: real time    183.6201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9148222E-04  (-0.3442767E-04)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106393 magnetization       3.8667866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.45712892
  -exchange      EXHF   =      4801.95998457
  -V(xc)+E(xc)   XCENC  =      1967.26791624
  PAW double counting   =    318742.10418851  -317864.64285594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.93192139
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52731782 eV

  energy without entropy =    -2095.52731782  energy(sigma->0) =    -2095.52731782
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2101: real time      0.2113
    SETDIJ:  cpu time      0.0990: real time      0.0997
    TRIAL :  cpu time     92.9831: real time     93.6352
    CORREC:  cpu time     84.9084: real time     85.4667
    CHARGE:  cpu time      0.2112: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time    178.4129: real time    179.6490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3442688E-04  (-0.1786046E-04)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106159 magnetization       3.8667893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.45882503
  -exchange      EXHF   =      4801.95952743
  -V(xc)+E(xc)   XCENC  =      1967.26775546
  PAW double counting   =    318743.35779532  -317865.89647227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.92963227
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52735225 eV

  energy without entropy =    -2095.52735225  energy(sigma->0) =    -2095.52735225
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2103: real time      0.2114
    SETDIJ:  cpu time      0.0989: real time      0.0993
    TRIAL :  cpu time     92.9359: real time     93.5344
    CORREC:  cpu time     84.9999: real time     85.5328
    CHARGE:  cpu time      0.2137: real time      0.2148
    --------------------------------------------
      LOOP:  cpu time    178.4597: real time    179.6136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1785882E-04  (-0.8902591E-05)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106180 magnetization       3.8667972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.45432275
  -exchange      EXHF   =      4801.95896427
  -V(xc)+E(xc)   XCENC  =      1967.26753473
  PAW double counting   =    318744.17522799  -317866.71383455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.93343891
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52737011 eV

  energy without entropy =    -2095.52737011  energy(sigma->0) =    -2095.52737011
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2090: real time      0.2101
    SETDIJ:  cpu time      0.0990: real time      0.0994
    TRIAL :  cpu time     92.9229: real time     93.5896
    CORREC:  cpu time     85.0042: real time     85.5346
    CHARGE:  cpu time      0.2159: real time      0.2172
    --------------------------------------------
      LOOP:  cpu time    178.4520: real time    179.6632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8903750E-05  (-0.3594455E-05)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106266 magnetization       3.8668042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.45493971
  -exchange      EXHF   =      4801.95899008
  -V(xc)+E(xc)   XCENC  =      1967.26759510
  PAW double counting   =    318744.31416238  -317866.85270847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.93297749
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52737901 eV

  energy without entropy =    -2095.52737901  energy(sigma->0) =    -2095.52737901
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2089: real time      0.2101
    SETDIJ:  cpu time      0.0991: real time      0.0995
    TRIAL :  cpu time     92.9504: real time     93.5465
    CORREC:  cpu time     84.9499: real time     85.4731
    CHARGE:  cpu time      0.2145: real time      0.2157
    --------------------------------------------
      LOOP:  cpu time    178.4239: real time    179.5609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3594761E-05  (-0.1403766E-05)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106316 magnetization       3.8668093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.45596152
  -exchange      EXHF   =      4801.95895675
  -V(xc)+E(xc)   XCENC  =      1967.26762784
  PAW double counting   =    318744.24269680  -317866.78127229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.93192929
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52738260 eV

  energy without entropy =    -2095.52738260  energy(sigma->0) =    -2095.52738260
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2264: real time      0.2276
    SETDIJ:  cpu time      0.0988: real time      0.0992
    TRIAL :  cpu time     92.9093: real time     93.5112
    CORREC:  cpu time     84.9700: real time     85.4998
    CHARGE:  cpu time      0.2038: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    178.4128: real time    179.5586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403731E-05  (-0.6101991E-06)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106317 magnetization       3.8668132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.45654374
  -exchange      EXHF   =      4801.95888301
  -V(xc)+E(xc)   XCENC  =      1967.26763244
  PAW double counting   =    318744.25638831  -317866.79499660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.93124654
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52738401 eV

  energy without entropy =    -2095.52738401  energy(sigma->0) =    -2095.52738401
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2094: real time      0.2105
    SETDIJ:  cpu time      0.0986: real time      0.0991
    TRIAL :  cpu time     92.8814: real time     93.4966
    CORREC:  cpu time     84.9715: real time     85.5085
    EDDIAG:  cpu time     84.3196: real time     84.8518
    CHARGE:  cpu time      0.2151: real time      0.2169
    --------------------------------------------
      LOOP:  cpu time    262.6967: real time    264.4070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6100590E-06  (-0.3609949E-06)
 number of electron    1124.0000031 magnetization       5.9999985
 augmentation part      142.0106297 magnetization       3.8668168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42387.60521999
  -Hartree energ DENC   =    -27119.45620056
  -exchange      EXHF   =      4801.95863506
  -V(xc)+E(xc)   XCENC  =      1967.26760604
  PAW double counting   =    318744.32765215  -317866.86627682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10849.93142353
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2095.52738462 eV

  energy without entropy =    -2095.52738462  energy(sigma->0) =    -2095.52738462
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9943


 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  -5.1075       2  -5.3655       3  -5.0348       4  -5.2230       5  -5.1572
       6  -5.2483       7  -5.0793       8  -5.1245       9  -5.1164      10  -5.3039
      11  -5.1663      12  -5.1240      13  -5.1462      14  -5.0629      15  -5.2875
      16  -5.1379      17 -70.6963      18 -70.6984      19 -71.9177      20 -70.6898
      21 -70.7087      22 -70.7024      23 -70.7542      24 -70.7924      25 -71.1377
      26 -70.6946      27 -70.7074      28 -70.8015      29 -70.7167      30 -70.7628
      31 -70.7185      32 -82.1155      33 -82.0603      34 -82.0657      35 -81.9761
      36 -82.0274      37 -82.0435      38 -81.9498      39 -81.9542      40 -81.9556
      41 -82.0398      42 -81.9560      43 -82.3311      44 -81.8566      45 -81.9852
      46 -81.9524      47 -82.2032      48 -81.9458      49 -81.9374      50 -82.3115
      51 -82.0005      52 -81.9624      53 -81.9485      54 -81.9923      55 -81.9419
      56 -82.0105      57 -82.3555      58 -81.9389      59 -82.0309      60 -81.9465
      61 -82.0421      62 -81.9421      63 -82.0248      64 -81.6069      65 -81.6388
      66 -81.6906      67 -81.9602      68 -81.5937      69 -81.6168      70 -81.6565
      71 -81.6239      72 -81.6112      73 -83.0599      74 -81.5825      75 -81.6556
      76 -81.6156      77 -81.7069      78 -81.5915      79 -81.6214      80 -63.3639
      81 -63.4193      82 -63.3852      83 -63.6015      84 -63.3613      85 -63.4347
      86 -63.3797      87 -63.9463      88 -63.5314      89 -63.4315      90 -63.4545
      91 -63.3756      92 -63.4645      93 -63.5799      94 -63.3693      95 -63.4067
      96 -64.2168      97 -64.2611      98 -64.3874      99 -64.4098     100 -64.2100
     101 -64.2384     102 -64.2658     103 -64.2216     104 -64.2322     105 -65.1438
     106 -64.2173     107 -64.2768     108 -64.2105     109 -64.3318     110 -64.2213
     111 -64.2543     112 -63.3139     113 -63.3455     114 -64.0945     115 -63.3148
     116 -63.3090     117 -63.3291     118 -63.3356     119 -63.2995     120 -63.4735
     121 -63.5313     122 -63.2916     123 -63.3306     124 -63.2882     125 -63.4197
     126 -63.2760     127 -63.3884     128 -64.1744     129 -64.1371     130 -64.2233
     131 -64.3327     132 -64.0783     133 -64.1121     134 -64.1662     135 -64.1448
     136 -64.1029     137 -65.0400     138 -64.1184     139 -64.1601     140 -64.1029
     141 -64.2823     142 -64.0647     143 -64.1267     144 -63.1789     145 -63.1303
     146 -63.1090     147 -63.8217     148 -63.0605     149 -63.0861     150 -63.0844
     151 -63.1034     152 -63.0952     153 -64.3757     154 -63.0820     155 -63.1052
     156 -63.1070     157 -63.1276     158 -63.0995     159 -63.0711     160 -64.1944
     161 -64.2088     162 -64.3179     163 -64.1324     164 -64.1435     165 -64.1783
     166 -64.1169     167 -64.0992     168 -64.1342     169 -64.3352     170 -64.0935
     171 -64.3255     172 -64.0795     173 -64.1587     174 -64.1101     175 -64.2473
     176 -63.0648     177 -67.1589     178 -63.1663     179 -63.1255     180 -63.0692
     181 -63.1638     182 -63.0481     183 -63.0694     184 -63.0882     185 -63.1193
     186 -63.1421     187 -63.3888     188 -63.0794     189 -63.0614     190 -63.1421
     191 -63.0697     192 -64.2523     193 -64.4839     194 -64.1756     195 -64.2783
     196 -64.2248     197 -64.2933     198 -64.1760     199 -64.2164     200 -64.2285
     201 -64.2312     202 -64.5047     203 -64.2026     204 -64.2007     205 -64.1693
     206 -64.3173     207 -64.1890     208 -41.8879



 E-fermi :  -1.4910     XC(G=0):  -6.3549     alpha+bet : -9.1563

 Fermi energy:        -1.4910345387

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9189      1.00000
      2     -23.8844      1.00000
      3     -23.7581      1.00000
      4     -23.7044      1.00000
      5     -23.6816      1.00000
      6     -23.6300      1.00000
      7     -23.5574      1.00000
      8     -23.5326      1.00000
      9     -23.5217      1.00000
     10     -23.4892      1.00000
     11     -23.3435      1.00000
     12     -23.3146      1.00000
     13     -23.2762      1.00000
     14     -23.2318      1.00000
     15     -23.2168      1.00000
     16     -23.2070      1.00000
     17     -23.2052      1.00000
     18     -23.1670      1.00000
     19     -23.0890      1.00000
     20     -23.0438      1.00000
     21     -23.0007      1.00000
     22     -22.9765      1.00000
     23     -22.9537      1.00000
     24     -22.9359      1.00000
     25     -22.9276      1.00000
     26     -22.9224      1.00000
     27     -22.9024      1.00000
     28     -22.8886      1.00000
     29     -22.8687      1.00000
     30     -22.7198      1.00000
     31     -22.6158      1.00000
     32     -22.5701      1.00000
     33     -22.5379      1.00000
     34     -22.4740      1.00000
     35     -22.4656      1.00000
     36     -22.3916      1.00000
     37     -22.3624      1.00000
     38     -22.3283      1.00000
     39     -22.2950      1.00000
     40     -22.2839      1.00000
     41     -22.2787      1.00000
     42     -22.2660      1.00000
     43     -22.2546      1.00000
     44     -22.2339      1.00000
     45     -22.2047      1.00000
     46     -22.1652      1.00000
     47     -22.1251      1.00000
     48     -21.9635      1.00000
     49     -21.9184      1.00000
     50     -21.8665      1.00000
     51     -21.8598      1.00000
     52     -21.8522      1.00000
     53     -21.8439      1.00000
     54     -21.8338      1.00000
     55     -21.8051      1.00000
     56     -21.7968      1.00000
     57     -21.7917      1.00000
     58     -21.7714      1.00000
     59     -21.7678      1.00000
     60     -21.7618      1.00000
     61     -21.7572      1.00000
     62     -21.7540      1.00000
     63     -21.7422      1.00000
     64     -21.7401      1.00000
     65     -21.7386      1.00000
     66     -21.7278      1.00000
     67     -21.7249      1.00000
     68     -21.6393      1.00000
     69     -21.5963      1.00000
     70     -21.5507      1.00000
     71     -21.4990      1.00000
     72     -21.4769      1.00000
     73     -21.4499      1.00000
     74     -21.4148      1.00000
     75     -21.4080      1.00000
     76     -21.3792      1.00000
     77     -21.3666      1.00000
     78     -21.3446      1.00000
     79     -21.3266      1.00000
     80     -21.3209      1.00000
     81     -21.3084      1.00000
     82     -21.2987      1.00000
     83     -21.2748      1.00000
     84     -21.2120      1.00000
     85     -21.1946      1.00000
     86     -21.1577      1.00000
     87     -21.1107      1.00000
     88     -21.0904      1.00000
     89     -21.0848      1.00000
     90     -21.0827      1.00000
     91     -21.0695      1.00000
     92     -21.0560      1.00000
     93     -21.0278      1.00000
     94     -21.0253      1.00000
     95     -21.0060      1.00000
     96     -21.0020      1.00000
     97     -20.9934      1.00000
     98     -20.9739      1.00000
     99     -20.9703      1.00000
    100     -20.9518      1.00000
    101     -20.9489      1.00000
    102     -20.9358      1.00000
    103     -20.9280      1.00000
    104     -20.9247      1.00000
    105     -20.9091      1.00000
    106     -20.9040      1.00000
    107     -20.9030      1.00000
    108     -20.8962      1.00000
    109     -20.8866      1.00000
    110     -20.8710      1.00000
    111     -20.8652      1.00000
    112     -20.8579      1.00000
    113     -20.8457      1.00000
    114     -20.8289      1.00000
    115     -20.7240      1.00000
    116     -20.7170      1.00000
    117     -20.7154      1.00000
    118     -20.7055      1.00000
    119     -20.6977      1.00000
    120     -20.6778      1.00000
    121     -20.6589      1.00000
    122     -20.5776      1.00000
    123     -20.5560      1.00000
    124     -20.5358      1.00000
    125     -20.5250      1.00000
    126     -20.5216      1.00000
    127     -20.4911      1.00000
    128     -20.4894      1.00000
    129     -13.6609      1.00000
    130     -13.6110      1.00000
    131     -13.5974      1.00000
    132     -13.5864      1.00000
    133     -13.5700      1.00000
    134     -13.5568      1.00000
    135     -13.5470      1.00000
    136     -13.5351      1.00000
    137     -13.5137      1.00000
    138     -13.5056      1.00000
    139     -13.4991      1.00000
    140     -13.4911      1.00000
    141     -13.4735      1.00000
    142     -13.4512      1.00000
    143     -13.4437      1.00000
    144     -13.4428      1.00000
    145     -13.4390      1.00000
    146     -13.4237      1.00000
    147     -13.4228      1.00000
    148     -13.4209      1.00000
    149     -13.4114      1.00000
    150     -13.4068      1.00000
    151     -13.4020      1.00000
    152     -13.3957      1.00000
    153     -13.3942      1.00000
    154     -13.3930      1.00000
    155     -13.3829      1.00000
    156     -13.3811      1.00000
    157     -13.3772      1.00000
    158     -13.3712      1.00000
    159     -13.3651      1.00000
    160     -13.3631      1.00000
    161     -13.3628      1.00000
    162     -13.3589      1.00000
    163     -13.3477      1.00000
    164     -13.3470      1.00000
    165     -13.3406      1.00000
    166     -13.3376      1.00000
    167     -13.3372      1.00000
    168     -13.3293      1.00000
    169     -13.3221      1.00000
    170     -13.3185      1.00000
    171     -13.3131      1.00000
    172     -13.3075      1.00000
    173     -13.2983      1.00000
    174     -13.2816      1.00000
    175     -13.2710      1.00000
    176     -13.2449      1.00000
    177     -11.8029      1.00000
    178     -11.4503      1.00000
    179     -11.3802      1.00000
    180     -11.3003      1.00000
    181     -11.0868      1.00000
    182     -11.0791      1.00000
    183     -10.8840      1.00000
    184     -10.8506      1.00000
    185     -10.7880      1.00000
    186     -10.7678      1.00000
    187     -10.6995      1.00000
    188     -10.6510      1.00000
    189     -10.6165      1.00000
    190     -10.6003      1.00000
    191     -10.5440      1.00000
    192     -10.4744      1.00000
    193     -10.2918      1.00000
    194     -10.1751      1.00000
    195     -10.1314      1.00000
    196     -10.0818      1.00000
    197     -10.0491      1.00000
    198     -10.0267      1.00000
    199      -9.9590      1.00000
    200      -9.8771      1.00000
    201      -9.8549      1.00000
    202      -9.8210      1.00000
    203      -9.8006      1.00000
    204      -9.7299      1.00000
    205      -9.6021      1.00000
    206      -9.1911      1.00000
    207      -9.0862      1.00000
    208      -9.0637      1.00000
    209      -9.0453      1.00000
    210      -8.9884      1.00000
    211      -8.9548      1.00000
    212      -8.9194      1.00000
    213      -8.8965      1.00000
    214      -8.8314      1.00000
    215      -8.8090      1.00000
    216      -8.7697      1.00000
    217      -8.6928      1.00000
    218      -8.6449      1.00000
    219      -8.5734      1.00000
    220      -8.5613      1.00000
    221      -8.5063      1.00000
    222      -8.4635      1.00000
    223      -8.3632      1.00000
    224      -8.3569      1.00000
    225      -8.3161      1.00000
    226      -8.2949      1.00000
    227      -8.2586      1.00000
    228      -8.2432      1.00000
    229      -8.1637      1.00000
    230      -8.0942      1.00000
    231      -8.0257      1.00000
    232      -7.9800      1.00000
    233      -7.9684      1.00000
    234      -7.9557      1.00000
    235      -7.9231      1.00000
    236      -7.8992      1.00000
    237      -7.8985      1.00000
    238      -7.8823      1.00000
    239      -7.8678      1.00000
    240      -7.8559      1.00000
    241      -7.8188      1.00000
    242      -7.8098      1.00000
    243      -7.8065      1.00000
    244      -7.7918      1.00000
    245      -7.7409      1.00000
    246      -7.7218      1.00000
    247      -7.7071      1.00000
    248      -7.6857      1.00000
    249      -7.6667      1.00000
    250      -7.6443      1.00000
    251      -7.6119      1.00000
    252      -7.5446      1.00000
    253      -7.5298      1.00000
    254      -7.5129      1.00000
    255      -7.4810      1.00000
    256      -7.4638      1.00000
    257      -7.4138      1.00000
    258      -7.3995      1.00000
    259      -7.3615      1.00000
    260      -7.3341      1.00000
    261      -7.3062      1.00000
    262      -7.2875      1.00000
    263      -7.0250      1.00000
    264      -7.0053      1.00000
    265      -6.9626      1.00000
    266      -6.9315      1.00000
    267      -6.8742      1.00000
    268      -6.8410      1.00000
    269      -6.7908      1.00000
    270      -6.7774      1.00000
    271      -6.7541      1.00000
    272      -6.7411      1.00000
    273      -6.7051      1.00000
    274      -6.6933      1.00000
    275      -6.6881      1.00000
    276      -6.6751      1.00000
    277      -6.6417      1.00000
    278      -6.6047      1.00000
    279      -6.5875      1.00000
    280      -6.5742      1.00000
    281      -6.5704      1.00000
    282      -6.5473      1.00000
    283      -6.5084      1.00000
    284      -6.4802      1.00000
    285      -6.4523      1.00000
    286      -6.4240      1.00000
    287      -6.3976      1.00000
    288      -6.3783      1.00000
    289      -6.3669      1.00000
    290      -6.3471      1.00000
    291      -6.3246      1.00000
    292      -6.3004      1.00000
    293      -6.2604      1.00000
    294      -6.2513      1.00000
    295      -6.2459      1.00000
    296      -6.2270      1.00000
    297      -6.2025      1.00000
    298      -6.1725      1.00000
    299      -6.1557      1.00000
    300      -6.1452      1.00000
    301      -6.1250      1.00000
    302      -6.0944      1.00000
    303      -6.0914      1.00000
    304      -6.0794      1.00000
    305      -6.0599      1.00000
    306      -6.0328      1.00000
    307      -6.0048      1.00000
    308      -5.9901      1.00000
    309      -5.9482      1.00000
    310      -5.8926      1.00000
    311      -5.8827      1.00000
    312      -5.8360      1.00000
    313      -5.7845      1.00000
    314      -5.7534      1.00000
    315      -5.7257      1.00000
    316      -5.7143      1.00000
    317      -5.6689      1.00000
    318      -5.6626      1.00000
    319      -5.5255      1.00000
    320      -5.4988      1.00000
    321      -5.4788      1.00000
    322      -5.4601      1.00000
    323      -5.4292      1.00000
    324      -5.4186      1.00000
    325      -5.3880      1.00000
    326      -5.3573      1.00000
    327      -5.3406      1.00000
    328      -5.3210      1.00000
    329      -5.3042      1.00000
    330      -5.2856      1.00000
    331      -5.2779      1.00000
    332      -5.2590      1.00000
    333      -5.2356      1.00000
    334      -5.2280      1.00000
    335      -5.1645      1.00000
    336      -5.1488      1.00000
    337      -5.1291      1.00000
    338      -5.1152      1.00000
    339      -5.0866      1.00000
    340      -5.0726      1.00000
    341      -5.0239      1.00000
    342      -5.0128      1.00000
    343      -4.9951      1.00000
    344      -4.9588      1.00000
    345      -4.9535      1.00000
    346      -4.9530      1.00000
    347      -4.9244      1.00000
    348      -4.9073      1.00000
    349      -4.8922      1.00000
    350      -4.8839      1.00000
    351      -4.8736      1.00000
    352      -4.8570      1.00000
    353      -4.8362      1.00000
    354      -4.8272      1.00000
    355      -4.8123      1.00000
    356      -4.7752      1.00000
    357      -4.7712      1.00000
    358      -4.7581      1.00000
    359      -4.7392      1.00000
    360      -4.7316      1.00000
    361      -4.7132      1.00000
    362      -4.6865      1.00000
    363      -4.6831      1.00000
    364      -4.6687      1.00000
    365      -4.6596      1.00000
    366      -4.6537      1.00000
    367      -4.6392      1.00000
    368      -4.6254      1.00000
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    731      11.7564      0.00000
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    768      12.2994      0.00000
 Fermi energy:        -1.4910345387

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1263      1.00000
      2     -23.7565      1.00000
      3     -23.7034      1.00000
      4     -23.6773      1.00000
      5     -23.6278      1.00000
      6     -23.6211      1.00000
      7     -23.5573      1.00000
      8     -23.5191      1.00000
      9     -23.4866      1.00000
     10     -23.3410      1.00000
     11     -23.3093      1.00000
     12     -23.2757      1.00000
     13     -23.2303      1.00000
     14     -23.2125      1.00000
     15     -23.2021      1.00000
     16     -23.1995      1.00000
     17     -23.1639      1.00000
     18     -23.1039      1.00000
     19     -23.0440      1.00000
     20     -22.9903      1.00000
     21     -22.9751      1.00000
     22     -22.9546      1.00000
     23     -22.9339      1.00000
     24     -22.9276      1.00000
     25     -22.9217      1.00000
     26     -22.8951      1.00000
     27     -22.8835      1.00000
     28     -22.8635      1.00000
     29     -22.8000      1.00000
     30     -22.6042      1.00000
     31     -22.5690      1.00000
     32     -22.5367      1.00000
     33     -22.5012      1.00000
     34     -22.4727      1.00000
     35     -22.3934      1.00000
     36     -22.3578      1.00000
     37     -22.3262      1.00000
     38     -22.3029      1.00000
     39     -22.2908      1.00000
     40     -22.2773      1.00000
     41     -22.2714      1.00000
     42     -22.2598      1.00000
     43     -22.2438      1.00000
     44     -22.2315      1.00000
     45     -22.1940      1.00000
     46     -22.1205      1.00000
     47     -21.9620      1.00000
     48     -21.9208      1.00000
     49     -21.9163      1.00000
     50     -21.8644      1.00000
     51     -21.8563      1.00000
     52     -21.8466      1.00000
     53     -21.8348      1.00000
     54     -21.8025      1.00000
     55     -21.7974      1.00000
     56     -21.7902      1.00000
     57     -21.7699      1.00000
     58     -21.7679      1.00000
     59     -21.7598      1.00000
     60     -21.7566      1.00000
     61     -21.7522      1.00000
     62     -21.7423      1.00000
     63     -21.7405      1.00000
     64     -21.7386      1.00000
     65     -21.7275      1.00000
     66     -21.7248      1.00000
     67     -21.7236      1.00000
     68     -21.5996      1.00000
     69     -21.5585      1.00000
     70     -21.5330      1.00000
     71     -21.4930      1.00000
     72     -21.4723      1.00000
     73     -21.4354      1.00000
     74     -21.4113      1.00000
     75     -21.4035      1.00000
     76     -21.3711      1.00000
     77     -21.3553      1.00000
     78     -21.3398      1.00000
     79     -21.3174      1.00000
     80     -21.3104      1.00000
     81     -21.3059      1.00000
     82     -21.2976      1.00000
     83     -21.2742      1.00000
     84     -21.1977      1.00000
     85     -21.1699      1.00000
     86     -21.1059      1.00000
     87     -21.0861      1.00000
     88     -21.0815      1.00000
     89     -21.0724      1.00000
     90     -21.0623      1.00000
     91     -21.0317      1.00000
     92     -21.0149      1.00000
     93     -21.0038      1.00000
     94     -20.9940      1.00000
     95     -20.9892      1.00000
     96     -20.9752      1.00000
     97     -20.9699      1.00000
     98     -20.9629      1.00000
     99     -20.9398      1.00000
    100     -20.9387      1.00000
    101     -20.9268      1.00000
    102     -20.9249      1.00000
    103     -20.9177      1.00000
    104     -20.9012      1.00000
    105     -20.8962      1.00000
    106     -20.8760      1.00000
    107     -20.8710      1.00000
    108     -20.8676      1.00000
    109     -20.8613      1.00000
    110     -20.8575      1.00000
    111     -20.8374      1.00000
    112     -20.8027      1.00000
    113     -20.7784      1.00000
    114     -20.7203      1.00000
    115     -20.7158      1.00000
    116     -20.7133      1.00000
    117     -20.6978      1.00000
    118     -20.6772      1.00000
    119     -20.6590      1.00000
    120     -20.6321      1.00000
    121     -20.5560      1.00000
    122     -20.5357      1.00000
    123     -20.5251      1.00000
    124     -20.5216      1.00000
    125     -20.4909      1.00000
    126     -20.4894      1.00000
    127     -20.4453      1.00000
    128     -20.3240      1.00000
    129     -13.6611      1.00000
    130     -13.6110      1.00000
    131     -13.5975      1.00000
    132     -13.5864      1.00000
    133     -13.5700      1.00000
    134     -13.5568      1.00000
    135     -13.5470      1.00000
    136     -13.5351      1.00000
    137     -13.5137      1.00000
    138     -13.5056      1.00000
    139     -13.4990      1.00000
    140     -13.4912      1.00000
    141     -13.4735      1.00000
    142     -13.4512      1.00000
    143     -13.4435      1.00000
    144     -13.4428      1.00000
    145     -13.4390      1.00000
    146     -13.4237      1.00000
    147     -13.4228      1.00000
    148     -13.4208      1.00000
    149     -13.4114      1.00000
    150     -13.4068      1.00000
    151     -13.4020      1.00000
    152     -13.3956      1.00000
    153     -13.3942      1.00000
    154     -13.3930      1.00000
    155     -13.3824      1.00000
    156     -13.3811      1.00000
    157     -13.3772      1.00000
    158     -13.3712      1.00000
    159     -13.3650      1.00000
    160     -13.3630      1.00000
    161     -13.3626      1.00000
    162     -13.3589      1.00000
    163     -13.3476      1.00000
    164     -13.3470      1.00000
    165     -13.3406      1.00000
    166     -13.3376      1.00000
    167     -13.3372      1.00000
    168     -13.3293      1.00000
    169     -13.3213      1.00000
    170     -13.3184      1.00000
    171     -13.3130      1.00000
    172     -13.3056      1.00000
    173     -13.2983      1.00000
    174     -13.2816      1.00000
    175     -13.2706      1.00000
    176     -13.2440      1.00000
    177     -11.7675      1.00000
    178     -11.4435      1.00000
    179     -11.3768      1.00000
    180     -11.2848      1.00000
    181     -11.0836      1.00000
    182     -11.0330      1.00000
    183     -10.8751      1.00000
    184     -10.8485      1.00000
    185     -10.7789      1.00000
    186     -10.7509      1.00000
    187     -10.6870      1.00000
    188     -10.6458      1.00000
    189     -10.6036      1.00000
    190     -10.5922      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
-14.183   0.000  -0.015 -13.224   0.000  -0.013   0.001  -0.002
  0.000 -14.210  -0.003   0.000 -13.248  -0.003  -0.001   0.002
 -0.015  -0.003 -14.215  -0.013  -0.003 -13.253   0.001  -0.002
-13.224   0.000  -0.013 -12.329   0.000  -0.012   0.001  -0.002
  0.000 -13.248  -0.003   0.000 -12.350  -0.003  -0.001   0.002
 -0.013  -0.003 -13.253  -0.012  -0.003 -12.355   0.001  -0.002
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.603
 -0.002   0.002  -0.002  -0.002   0.002  -0.002  -3.603  13.681
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.001   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.002   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.183   0.000  -0.015 -13.224   0.000  -0.013   0.001  -0.002
  0.000 -14.209  -0.003   0.000 -13.248  -0.003  -0.001   0.002
 -0.015  -0.003 -14.215  -0.013  -0.003 -13.253   0.001  -0.002
-13.224   0.000  -0.013 -12.328   0.000  -0.012   0.001  -0.002
  0.000 -13.248  -0.003   0.000 -12.350  -0.003  -0.001   0.002
 -0.013  -0.003 -13.253  -0.012  -0.003 -12.355   0.001  -0.002
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.965  -3.603
 -0.002   0.002  -0.002  -0.002   0.002  -0.002  -3.603  13.681
 -0.002   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.000
  0.001   0.004   0.002   0.001   0.003   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.001   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.002   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.828   0.084  -0.145  -0.834  -0.086   0.132   0.045  -0.001   0.010   0.005   0.010  -0.004  -0.020
  0.084   2.575  -0.016  -0.086  -0.602   0.012  -0.053   0.001  -0.004   0.030  -0.014  -0.001  -0.012
 -0.145  -0.016   2.478   0.132   0.012  -0.510   0.032  -0.000  -0.010  -0.004  -0.011  -0.025   0.008
 -0.834  -0.086   0.132   0.848   0.089  -0.118  -0.050  -0.003  -0.008  -0.006  -0.010   0.003   0.016
 -0.086  -0.602   0.012   0.089   0.641  -0.008   0.058   0.003   0.004  -0.026   0.012   0.002   0.011
  0.132   0.012  -0.510  -0.118  -0.008   0.554  -0.035  -0.002   0.010   0.003   0.009   0.020  -0.005
  0.045  -0.053   0.032  -0.050   0.058  -0.035   0.235   0.012  -0.010   0.007  -0.003  -0.000  -0.012
 -0.001   0.001  -0.000  -0.003   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.010  -0.004  -0.010  -0.008   0.004   0.010  -0.010  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.005   0.030  -0.004  -0.006  -0.026   0.003   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.010  -0.014  -0.011  -0.010   0.012   0.009  -0.003  -0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.004  -0.001  -0.025   0.003   0.002   0.020  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.020  -0.012   0.008   0.016   0.011  -0.005  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003   0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.003  -0.000   0.006   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.096
    2        0.037   6.044   0.037   6.118
    3        0.035   6.038   0.033   6.105
    4        0.034   6.035   0.032   6.101
    5        0.032   6.032   0.031   6.095
    6        0.035   6.039   0.034   6.108
    7        0.034   6.035   0.032   6.101
    8        0.033   6.032   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.034   6.036   0.033   6.103
   11        0.033   6.033   0.031   6.097
   12        0.035   6.038   0.033   6.106
   13        0.032   6.031   0.030   6.094
   14        0.034   6.037   0.033   6.104
   15        0.033   6.033   0.031   6.096
   16        0.033   6.034   0.032   6.099
   17        0.426   0.473   0.000   0.898
   18        0.423   0.468   0.000   0.891
   19        0.426   0.469   0.000   0.896
   20        0.424   0.468   0.000   0.892
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.425   0.471   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.423   0.469   0.000   0.892
   26        0.423   0.468   0.000   0.892
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.423   0.467   0.000   0.890
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.886
   32        0.664   1.024   0.000   1.688
   33        0.664   1.025   0.000   1.688
   34        0.663   1.024   0.000   1.687
   35        0.663   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.688
   37        0.663   1.025   0.000   1.688
   38        0.664   1.025   0.000   1.689
   39        0.664   1.025   0.000   1.689
   40        0.664   1.028   0.000   1.692
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.665   1.029   0.000   1.694
   44        0.667   1.032   0.000   1.699
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.026   0.000   1.690
   48        0.667   1.033   0.000   1.700
   49        0.669   1.031   0.000   1.700
   50        0.664   1.028   0.000   1.692
   51        0.666   1.026   0.000   1.692
   52        0.665   1.025   0.000   1.690
   53        0.667   1.030   0.000   1.697
   54        0.666   1.028   0.000   1.694
   55        0.666   1.027   0.000   1.693
   56        0.665   1.028   0.000   1.693
   57        0.665   1.024   0.000   1.689
   58        0.665   1.026   0.000   1.691
   59        0.666   1.028   0.000   1.694
   60        0.665   1.025   0.000   1.690
   61        0.666   1.028   0.000   1.694
   62        0.665   1.025   0.000   1.690
   63        0.665   1.025   0.000   1.690
   64        0.668   1.027   0.000   1.696
   65        0.668   1.028   0.000   1.695
   66        0.667   1.026   0.000   1.694
   67        0.667   1.031   0.000   1.698
   68        0.667   1.026   0.000   1.692
   69        0.667   1.024   0.000   1.691
   70        0.667   1.025   0.000   1.691
   71        0.667   1.025   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.670   1.040   0.000   1.710
   74        0.669   1.029   0.000   1.698
   75        0.667   1.025   0.000   1.692
   76        0.666   1.025   0.000   1.691
   77        0.667   1.026   0.000   1.694
   78        0.667   1.027   0.000   1.694
   79        0.666   1.024   0.000   1.691
   80        1.557   3.701   0.000   5.259
   81        1.557   3.698   0.000   5.255
   82        1.556   3.697   0.000   5.253
   83        1.558   3.701   0.000   5.259
   84        1.561   3.651   0.000   5.212
   85        1.557   3.698   0.000   5.255
   86        1.557   3.698   0.000   5.254
   87        1.557   3.701   0.000   5.258
   88        1.556   3.696   0.000   5.252
   89        1.557   3.698   0.000   5.255
   90        1.557   3.696   0.000   5.252
   91        1.556   3.697   0.000   5.253
   92        1.557   3.698   0.000   5.255
   93        1.556   3.700   0.000   5.257
   94        1.557   3.698   0.000   5.255
   95        1.557   3.699   0.000   5.255
   96        1.558   3.735   0.000   5.293
   97        1.558   3.732   0.000   5.290
   98        1.558   3.732   0.000   5.290
   99        1.558   3.731   0.000   5.289
  100        1.557   3.730   0.000   5.287
  101        1.557   3.728   0.000   5.285
  102        1.557   3.730   0.000   5.286
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.558   3.734   0.000   5.292
  106        1.558   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.288
  108        1.557   3.730   0.000   5.287
  109        1.557   3.728   0.000   5.285
  110        1.557   3.729   0.000   5.286
  111        1.557   3.728   0.000   5.285
  112        1.558   3.706   0.000   5.264
  113        1.561   3.653   0.000   5.214
  114        1.557   3.702   0.000   5.259
  115        1.558   3.703   0.000   5.260
  116        1.557   3.701   0.000   5.258
  117        1.558   3.699   0.000   5.257
  118        1.558   3.706   0.000   5.263
  119        1.557   3.703   0.000   5.260
  120        1.557   3.706   0.000   5.264
  121        1.558   3.702   0.000   5.260
  122        1.557   3.704   0.000   5.262
  123        1.558   3.704   0.000   5.262
  124        1.557   3.702   0.000   5.259
  125        1.557   3.704   0.000   5.261
  126        1.557   3.701   0.000   5.259
  127        1.558   3.697   0.000   5.254
  128        1.555   3.744   0.000   5.300
  129        1.555   3.745   0.000   5.300
  130        1.556   3.746   0.000   5.302
  131        1.556   3.748   0.000   5.304
  132        1.556   3.748   0.000   5.304
  133        1.556   3.746   0.000   5.302
  134        1.555   3.747   0.000   5.302
  135        1.556   3.746   0.000   5.301
  136        1.556   3.746   0.000   5.302
  137        1.557   3.758   0.000   5.314
  138        1.555   3.751   0.000   5.306
  139        1.555   3.747   0.000   5.303
  140        1.556   3.747   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.556   3.752   0.000   5.308
  143        1.556   3.747   0.000   5.303
  144        1.564   3.637   0.000   5.200
  145        1.560   3.693   0.000   5.253
  146        1.560   3.689   0.000   5.248
  147        1.559   3.694   0.000   5.253
  148        1.559   3.685   0.000   5.244
  149        1.559   3.687   0.000   5.246
  150        1.559   3.687   0.000   5.247
  151        1.559   3.687   0.000   5.247
  152        1.559   3.688   0.000   5.247
  153        1.565   3.664   0.000   5.229
  154        1.559   3.687   0.000   5.246
  155        1.560   3.689   0.000   5.249
  156        1.559   3.687   0.000   5.246
  157        1.559   3.687   0.000   5.246
  158        1.559   3.683   0.000   5.242
  159        1.559   3.686   0.000   5.245
  160        1.561   3.725   0.000   5.287
  161        1.561   3.719   0.000   5.281
  162        1.561   3.728   0.000   5.289
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.722   0.000   5.283
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.285
  168        1.561   3.726   0.000   5.287
  169        1.561   3.722   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.286
  174        1.561   3.723   0.000   5.284
  175        1.561   3.723   0.000   5.284
  176        1.559   3.694   0.000   5.253
  177        1.593   3.384   0.000   4.977
  178        1.564   3.639   0.000   5.203
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.560   3.695   0.000   5.255
  182        1.560   3.693   0.000   5.253
  183        1.559   3.694   0.000   5.253
  184        1.559   3.693   0.000   5.253
  185        1.559   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.560   3.699   0.000   5.259
  188        1.559   3.694   0.000   5.254
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.560   3.734   0.000   5.294
  193        1.559   3.726   0.000   5.285
  194        1.559   3.731   0.000   5.290
  195        1.559   3.732   0.000   5.291
  196        1.559   3.734   0.000   5.293
  197        1.559   3.734   0.000   5.294
  198        1.559   3.734   0.000   5.293
  199        1.559   3.735   0.000   5.294
  200        1.560   3.735   0.000   5.295
  201        1.559   3.734   0.000   5.293
  202        1.560   3.736   0.000   5.296
  203        1.559   3.732   0.000   5.292
  204        1.559   3.733   0.000   5.292
  205        1.560   3.739   0.000   5.299
  206        1.560   3.733   0.000   5.293
  207        1.559   3.734   0.000   5.293
  208        0.441   0.674   5.755   6.870
--------------------------------------------------
tot        238.808 628.500   6.268 873.576



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.002  -0.004   0.000  -0.007
   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  -0.001
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.008
   50       -0.000  -0.000   0.000  -0.001
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.002   0.004   0.000   0.006
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.004  -0.012   0.000  -0.016
   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   0.102   0.000   0.110
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.001   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   0.002   0.000   0.002
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.002
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.011   0.000   0.011
  106        0.000   0.003   0.000   0.003
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.009   0.103   0.000   0.112
  114        0.001   0.032   0.000   0.034
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.007   0.000   0.007
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.002   0.000   0.002
  143       -0.000  -0.000   0.000  -0.000
  144        0.008   0.118   0.000   0.127
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.017   0.000   0.018
  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        0.002   0.084   0.000   0.086
  154        0.000   0.002   0.000   0.003
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.003   0.000   0.003
  162        0.000   0.002   0.000   0.002
  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        0.014   0.689   0.000   0.703
  178        0.009   0.122   0.000   0.132
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.001   0.000  -0.001
  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   0.001   0.000   0.001
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.001   0.000   0.001
  202       -0.000   0.001   0.000   0.001
  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        0.008   0.068   4.208   4.284
--------------------------------------------------
tot          0.065   1.380   4.208   5.653

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    174.3148: real time    175.4773
    FORNL :  cpu time      8.7565: real time      8.8142
    STRESS:  cpu time     27.3459: real time     27.5647
    FORCOR:  cpu time      0.1913: real time      0.1922
    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  -14545.60001-13309.17343-14533.49339   316.84704  -229.70979   870.61469
  Hartree  8683.72089  9778.35057  8657.38412   201.93994  -169.12453   707.78435
  E(xc)   -3261.26130 -3257.21430 -3260.40882    -0.91975     0.09876     0.39591
  Local   -9983.16483-12296.81640 -9932.81676  -513.00948   400.55531 -1578.67393
  n-local  -529.73317  -581.08154  -543.28271    12.57028    -2.31353    -4.99805
  augment   651.79309   659.02804   651.89680    -3.58024     0.62879    -0.02022
  Kinetic 19624.64046 19640.44294 19609.69254   -11.04112    10.52498     3.57722
  Fock    -3085.24269 -3082.50485 -3084.97372    -0.24788    -1.04370     0.39011
  -------------------------------------------------------------------------------------
  Total     -47.62718   -51.74858   -38.78157     2.55878     9.61628    -0.92992
  in kB     -25.17767   -27.35641   -20.50152     1.35268     5.08355    -0.49160
  external pressure =      -24.35 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.465E+01 -.246E+02 0.282E+02   -.495E+01 0.242E+02 -.278E+02   0.223E+00 0.311E+00 -.334E+00
   0.386E+02 -.372E+02 0.207E+02   -.380E+02 0.357E+02 -.203E+02   -.502E+00 0.110E+01 -.348E+00
   -.113E+02 0.166E+02 0.397E+02   0.109E+02 -.167E+02 -.390E+02   0.292E+00 0.123E+00 -.527E+00
   0.574E+01 0.130E+02 0.224E+02   -.608E+01 -.126E+02 -.219E+02   0.250E+00 -.258E+00 -.335E+00
   0.251E+01 -.159E+01 0.197E+02   -.286E+01 0.142E+01 -.194E+02   0.259E+00 0.126E+00 -.204E+00
   -.156E+02 -.151E+02 0.333E+02   0.149E+02 0.146E+02 -.326E+02   0.550E+00 0.416E+00 -.503E+00
   0.772E+01 -.479E+01 0.266E+02   -.806E+01 0.452E+01 -.261E+02   0.248E+00 0.199E+00 -.339E+00
   0.373E+01 -.465E+01 0.257E+02   -.407E+01 0.439E+01 -.252E+02   0.253E+00 0.195E+00 -.369E+00
   -.178E+01 0.151E+01 -.213E+02   0.204E+01 -.125E+01 0.208E+02   -.194E+00 -.188E+00 0.330E+00
   0.358E+01 -.211E+02 -.434E+02   -.312E+01 0.204E+02 0.424E+02   -.343E+00 0.518E+00 0.779E+00
   -.109E+02 0.873E+01 -.153E+02   0.111E+02 -.845E+01 0.150E+02   -.121E+00 -.204E+00 0.226E+00
   -.703E+01 0.189E+02 -.327E+02   0.719E+01 -.183E+02 0.321E+02   -.117E+00 -.492E+00 0.472E+00
   -.643E+01 0.423E+01 -.230E+02   0.677E+01 -.392E+01 0.226E+02   -.247E+00 -.231E+00 0.324E+00
   -.157E+02 0.763E+01 -.554E+02   0.160E+02 -.743E+01 0.546E+02   -.174E+00 -.155E+00 0.620E+00
   0.780E+01 -.344E+01 -.541E+01   -.718E+01 0.341E+01 0.549E+01   -.460E+00 0.243E-01 -.599E-01
   -.715E+00 0.959E+01 -.315E+02   0.110E+01 -.920E+01 0.309E+02   -.288E+00 -.290E+00 0.445E+00
   -.128E+02 -.314E+01 -.670E+01   0.119E+02 0.287E+01 0.602E+01   0.989E+00 0.291E+00 0.703E+00
   -.124E+02 -.492E+01 -.544E+01   0.117E+02 0.430E+01 0.464E+01   0.775E+00 0.670E+00 0.826E+00
   -.109E+02 -.560E+01 -.465E+01   0.118E+02 0.742E+01 0.526E+01   -.101E+01 -.190E+01 -.669E+00
   -.966E+01 -.993E+01 -.591E+01   0.926E+01 0.920E+01 0.513E+01   0.413E+00 0.786E+00 0.810E+00
   -.123E+02 -.585E+01 -.749E+01   0.116E+02 0.527E+01 0.662E+01   0.773E+00 0.627E+00 0.906E+00
   -.118E+02 -.501E+01 -.561E+01   0.110E+02 0.439E+01 0.485E+01   0.827E+00 0.671E+00 0.795E+00
   -.124E+02 -.768E+01 -.372E+01   0.116E+02 0.714E+01 0.305E+01   0.823E+00 0.598E+00 0.693E+00
   0.114E+02 0.734E+01 0.765E+01   -.107E+02 -.673E+01 -.652E+01   -.721E+00 -.663E+00 -.118E+01
   0.151E+02 0.916E+01 0.289E+01   -.145E+02 -.723E+01 -.340E+01   -.632E+00 -.204E+01 0.545E+00
   0.142E+02 0.586E+01 0.949E+01   -.135E+02 -.529E+01 -.887E+01   -.697E+00 -.622E+00 -.638E+00
   0.126E+02 0.908E+01 0.533E+01   -.118E+02 -.848E+01 -.458E+01   -.826E+00 -.655E+00 -.777E+00
   0.133E+02 0.768E+01 0.396E+01   -.124E+02 -.708E+01 -.306E+01   -.956E+00 -.658E+00 -.934E+00
   0.103E+02 0.190E+01 0.206E+01   -.952E+01 -.118E+01 -.135E+01   -.865E+00 -.781E+00 -.738E+00
   0.129E+02 0.796E+01 0.734E+01   -.120E+02 -.729E+01 -.654E+01   -.882E+00 -.730E+00 -.835E+00
   0.106E+02 0.917E+01 0.256E+01   -.978E+01 -.855E+01 -.187E+01   -.890E+00 -.671E+00 -.711E+00
   -.177E+02 -.140E+02 -.147E+02   0.200E+02 0.140E+02 0.148E+02   -.225E+01 -.515E-01 -.909E-01
   -.169E+02 -.185E+02 -.234E+02   0.193E+02 0.186E+02 0.226E+02   -.238E+01 -.879E-01 0.815E+00
   -.231E+02 -.103E+02 -.115E+02   0.254E+02 0.109E+02 0.107E+02   -.225E+01 -.547E+00 0.730E+00
   -.192E+02 -.734E+01 -.220E+02   0.215E+02 0.744E+01 0.215E+02   -.220E+01 -.100E+00 0.529E+00
   -.195E+02 -.103E+02 -.199E+02   0.216E+02 0.105E+02 0.194E+02   -.211E+01 -.207E+00 0.477E+00
   -.203E+02 -.127E+02 -.185E+02   0.220E+02 0.130E+02 0.180E+02   -.169E+01 -.257E+00 0.522E+00
   -.179E+02 -.118E+02 -.144E+02   0.201E+02 0.123E+02 0.140E+02   -.213E+01 -.486E+00 0.410E+00
   -.164E+02 -.962E+01 -.187E+02   0.184E+02 0.984E+01 0.181E+02   -.202E+01 -.224E+00 0.582E+00
   0.268E+02 0.879E+01 0.179E+02   -.293E+02 -.921E+01 -.174E+02   0.246E+01 0.420E+00 -.454E+00
   0.210E+02 0.103E+02 0.188E+02   -.231E+02 -.112E+02 -.178E+02   0.211E+01 0.866E+00 -.995E+00
   0.185E+02 0.158E+02 0.181E+02   -.207E+02 -.160E+02 -.176E+02   0.209E+01 0.169E+00 -.442E+00
   0.189E+02 0.136E+02 0.205E+02   -.222E+02 -.128E+02 -.191E+02   0.331E+01 -.833E+00 -.134E+01
   -.137E+01 0.792E+01 0.190E+02   -.120E+01 -.875E+01 -.183E+02   0.253E+01 0.825E+00 -.752E+00
   0.175E+02 0.123E+02 0.162E+02   -.195E+02 -.126E+02 -.157E+02   0.198E+01 0.352E+00 -.522E+00
   0.190E+02 0.124E+02 0.181E+02   -.211E+02 -.127E+02 -.175E+02   0.212E+01 0.348E+00 -.565E+00
   0.228E+02 0.122E+02 0.180E+02   -.238E+02 -.120E+02 -.175E+02   0.972E+00 -.170E+00 -.545E+00
   -.667E+01 0.509E+01 -.238E+02   0.917E+01 -.539E+01 0.213E+02   -.246E+01 0.302E+00 0.247E+01
   0.720E+01 0.264E+01 -.401E+02   -.419E+01 -.297E+01 0.374E+02   -.298E+01 0.325E+00 0.270E+01
   -.140E+02 0.809E+01 -.214E+02   0.150E+02 -.800E+01 0.202E+02   -.991E+00 -.843E-01 0.119E+01
   -.902E+01 0.110E+02 -.264E+02   0.114E+02 -.107E+02 0.235E+02   -.232E+01 -.336E+00 0.287E+01
   -.947E+01 0.970E+01 -.250E+02   0.118E+02 -.968E+01 0.225E+02   -.226E+01 -.280E-01 0.252E+01
   -.147E+02 0.465E+01 -.294E+02   0.166E+02 -.479E+01 0.265E+02   -.187E+01 0.141E+00 0.285E+01
   -.536E+01 0.859E+01 -.242E+02   0.796E+01 -.831E+01 0.216E+02   -.257E+01 -.279E+00 0.260E+01
   -.659E+01 0.111E+02 -.258E+02   0.891E+01 -.109E+02 0.232E+02   -.228E+01 -.231E+00 0.253E+01
   0.134E+02 -.125E+02 0.255E+02   -.155E+02 0.124E+02 -.233E+02   0.202E+01 0.121E+00 -.217E+01
   0.748E+01 -.118E+02 0.279E+02   -.100E+02 0.104E+02 -.239E+02   0.252E+01 0.143E+01 -.394E+01
   0.853E+01 -.378E+01 0.246E+02   -.110E+02 0.355E+01 -.221E+02   0.242E+01 0.234E+00 -.251E+01
   0.582E+01 -.823E+01 0.288E+02   -.844E+01 0.845E+01 -.260E+02   0.259E+01 -.200E+00 -.274E+01
   0.164E+01 -.161E+02 0.236E+02   -.408E+01 0.157E+02 -.211E+02   0.241E+01 0.356E+00 -.244E+01
   0.437E+01 -.847E+01 0.233E+02   -.666E+01 0.811E+01 -.207E+02   0.225E+01 0.355E+00 -.250E+01
   0.802E+01 -.816E+01 0.244E+02   -.103E+02 0.799E+01 -.217E+02   0.226E+01 0.173E+00 -.264E+01
   0.893E+01 -.914E+01 0.262E+02   -.111E+02 0.913E+01 -.236E+02   0.212E+01 0.226E-01 -.261E+01
   0.157E+01 -.224E+02 0.867E+01   -.499E+01 0.210E+02 -.623E+01   0.336E+01 0.130E+01 -.241E+01
   0.259E+01 -.114E+02 -.145E+02   -.573E+01 0.954E+01 0.166E+02   0.310E+01 0.181E+01 -.206E+01
   -.338E+00 -.134E+02 -.103E+02   -.300E+01 0.114E+02 0.125E+02   0.328E+01 0.196E+01 -.218E+01
   0.138E-01 -.166E+02 -.168E+02   -.319E+01 0.149E+02 0.172E+02   0.313E+01 0.168E+01 -.380E+00
   0.158E+01 -.180E+02 -.123E+02   -.464E+01 0.160E+02 0.141E+02   0.301E+01 0.199E+01 -.182E+01
   0.333E+00 -.163E+02 -.133E+02   -.361E+01 0.144E+02 0.153E+02   0.322E+01 0.189E+01 -.193E+01
   0.124E+01 -.148E+02 -.107E+02   -.444E+01 0.129E+02 0.129E+02   0.315E+01 0.189E+01 -.217E+01
   -.689E+00 -.163E+02 -.123E+02   -.274E+01 0.145E+02 0.142E+02   0.338E+01 0.181E+01 -.193E+01
   -.672E+00 0.154E+02 0.135E+02   0.392E+01 -.135E+02 -.154E+02   -.319E+01 -.191E+01 0.182E+01
   0.118E+01 0.184E+02 0.969E+01   -.327E+01 -.181E+02 -.138E+02   0.204E+01 -.325E+00 0.401E+01
   0.130E+02 0.252E+02 0.227E+02   -.946E+01 -.235E+02 -.247E+02   -.346E+01 -.172E+01 0.194E+01
   -.734E-01 0.179E+02 0.908E+01   0.332E+01 -.161E+02 -.112E+02   -.320E+01 -.172E+01 0.209E+01
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 -----------------------------------------------------------------------------------------------
   -.143E+01 -.299E+01 0.439E+01   0.473E-12 -.693E-12 0.853E-13   0.179E+01 0.188E+01 -.382E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60743      2.65459      4.96659         0.000383     -0.000792     -0.000813
      1.81867     -1.15330     11.89942        -0.003818      0.001380      0.000621
      1.81587     10.16138      4.99674         0.000924     -0.000283     -0.000783
     -0.16155      6.61687     11.82485        -0.000502      0.002150     -0.000480
     10.90818      2.66094      4.93397         0.000879     -0.001125      0.001208
      8.80946     -1.07391     11.88628         0.000747      0.000140     -0.001069
      9.13477     10.14801      4.98059        -0.000395      0.000369      0.000066
      7.12548      6.51316     11.84447        -0.000363     -0.001000     -0.000335
     -0.06388      1.22045      1.89783         0.000044      0.000223      0.000043
     -2.02629     -2.56178      8.72039         0.001321      0.001297      0.002437
     -1.92258      8.70625      1.94072        -0.001752     -0.000820     -0.000104
     -3.88213      5.14628      8.75699         0.000685      0.001423     -0.001034
      7.26832      1.21777      1.92669        -0.000036      0.000357      0.000442
      5.30419     -2.43033      8.76138         0.000014     -0.000864     -0.000483
      5.51559      8.67331      2.01631        -0.000972     -0.002861      0.000002
      3.51162      5.11316      8.76386        -0.000524      0.000346     -0.001191
      1.86135     -5.24601     12.33798        -0.000052     -0.000658     -0.001154
      2.04394      5.94704      5.46726         0.000104      0.003566     -0.003658
      0.11933      2.44662     12.38879        -0.003563     -0.003344     -0.006834
     11.19408     -1.59576      5.45442         0.001745      0.000894      0.002054
      9.17238     -5.23710     12.33838         0.000098      0.000448      0.000513
      9.36607      5.93296      5.46640         0.001480     -0.000717      0.000340
      7.34297      2.28592     12.34499        -0.001364     -0.000810      0.000349
     -0.30344      5.45172      1.42464        -0.001302      0.000381      0.001761
     -2.27331      1.87855      8.25201        -0.000155      0.003637     -0.003218
     -2.11653     12.96446      1.40979        -0.002120     -0.000323     -0.000453
     -4.08461      9.28715      8.29205         0.000551     -0.001551      0.001680
      7.02761      5.42982      1.43381         0.001574     -0.002561     -0.001180
      5.03610      1.78072      8.30487        -0.004271     -0.000208      0.002147
      5.23300     12.95921      1.41237        -0.002818      0.001793     -0.001626
      3.23628      9.32871      8.28983         0.000987     -0.000252      0.001033
      3.83320      5.41629      1.16009         0.000534      0.001692      0.002624
      1.83597      1.75548      8.06022         0.002240     -0.003549     -0.003571
      2.03473     12.92583      1.15871        -0.002428      0.003117      0.000358
      0.03602      9.30239      8.02915         0.000903      0.002116     -0.001478
     11.15398      5.38721      1.18792        -0.000800     -0.000469     -0.001421
      9.18091      1.74131      8.06714         0.001075      0.001627      0.001545
      9.34778     12.91432      1.17448        -0.000439     -0.002619      0.003929
      7.37102      9.24479      8.06414         0.000737      0.000802      0.000920
     -0.27265     -1.52507      5.70914         0.000463      0.001152      0.000035
     -2.27857     -5.17056     12.55685        -0.000459     -0.001051     -0.000431
     -2.08859      5.98716      5.70369         0.003214      0.000476     -0.000199
     -4.13394      2.36915     12.62630         0.001910      0.003797     -0.002049
      7.11378     -1.53802      5.71810         0.000632     -0.000223      0.002106
      5.05254     -5.19141     12.59580         0.000942      0.000163      0.001602
      5.23542      5.99090      5.71055         0.000927     -0.000811     -0.000336
      3.26476      2.34186     12.59211         0.004008     -0.000549      0.001198
      3.77062      2.43499      1.03994         0.000050      0.000486     -0.001833
      1.73983     -1.21725      8.02446        -0.001032      0.001360     -0.000722
      1.93403      9.92030      1.08450        -0.003313      0.001298      0.005783
     -0.00871      6.32679      7.94383         0.003127     -0.001130      0.002723
     11.10550      2.40375      1.08171         0.001475      0.000484      0.000105
      9.19176     -1.24472      7.97054         0.001875      0.001121      0.000835
      9.28638      9.93029      1.09008        -0.000281     -0.000491      0.000093
      7.31963      6.26792      7.95795         0.000195     -0.001063      0.001061
     -0.22049      1.45876      5.79250         0.001107      0.000293     -0.000483
     -2.22538     -2.19910     12.69553         0.000390      0.003000     -0.001914
     -2.04663      8.96522      5.79204         0.000266      0.000731     -0.000009
     -4.02678      5.33461     12.68493        -0.001399      0.006453      0.000676
      7.08699      1.44292      5.82090         0.000200     -0.000293      0.002403
      5.10935     -2.21336     12.69758        -0.000142     -0.000138     -0.000656
      5.28961      8.97387      5.80860         0.000345     -0.000788      0.000206
      3.29279      5.32057     12.67594         0.001948      0.002402      0.000772
      3.62576     -0.17591      2.69832        -0.001168      0.001016     -0.000344
      1.62513     -3.85009      9.62411         0.000107      0.003442     -0.000960
      1.83457      7.32026      2.74461        -0.002453     -0.000992     -0.001312
     -0.15087      3.72849      9.57635         0.002525     -0.005698     -0.006356
     10.96472     -0.20527      2.74673        -0.000316      0.000976     -0.000318
      8.98695     -3.85597      9.62392         0.000812      0.000968      0.000533
      9.15347      7.31212      2.75139         0.000313     -0.000008     -0.000209
      7.17000      3.65488      9.62512        -0.001827     -0.002472      0.001125
     -0.08532      4.07059      4.13850         0.000645     -0.002743      0.000898
     -2.22768      0.40607     10.99996        -0.009467     -0.002275     -0.001940
     -1.91028     11.55485      4.11548         0.000493      0.000736     -0.000734
     -3.87745      7.93219     11.00999         0.001648      0.000796     -0.001781
      7.22945      4.05936      4.15206         0.001331     -0.001001     -0.000018
      5.23461      0.39883     11.02562         0.000985     -0.001716      0.000608
      5.47891     11.57548      4.12243         0.000366      0.000165     -0.001390
      3.44157      7.93191     11.01181         0.000769      0.000456      0.000182
     -1.79141     -1.98684      5.82448         0.001332     -0.001135     -0.000533
     -3.80202     -5.61188     12.69301         0.000256     -0.001143      0.001546
     -3.61508      5.54594      5.84443         0.002499     -0.000021      0.000749
     -5.64145      1.89894     12.73165         0.002992     -0.001091     -0.000787
      5.61346     -2.04462      5.89740        -0.000118      0.000124      0.001028
      3.52557     -5.63512     12.72883         0.000143     -0.001752      0.000851
      3.70861      5.55217      5.85063         0.000808     -0.001674     -0.001084
      1.71898      1.92226     12.71587         0.001843     -0.001478     -0.000204
      5.36548      5.83730      1.02443         0.001833     -0.000832     -0.003567
      3.36630      2.17237      7.93915        -0.000960      0.001790      0.003927
      3.56377     13.35548      1.03247        -0.001429     -0.005291      0.000743
      1.56831      9.72760      7.90727         0.000705      0.002860     -0.001214
     12.67902      5.83386      1.04522        -0.001430      0.000705      0.000335
     10.70281      2.20838      7.92261         0.000645      0.002685      0.001403
     10.87192     13.35382      1.01575        -0.001641     -0.003151     -0.001175
      8.89843      9.68483      7.92009         0.001567      0.000044     -0.000581
      3.90095      1.37973      2.25874         0.001741      0.000325     -0.001996
      1.81474     -2.25623      9.26808        -0.000831      0.003022     -0.000193
      2.08895      8.89108      2.31823         0.008337     -0.002778      0.001702
      0.12668      5.29050      9.19632        -0.000152     -0.002461      0.001335
     11.22749      1.36230      2.32206        -0.000012      0.000340      0.000071
      9.29027     -2.29121      9.20979         0.001028      0.000579     -0.000873
      9.40914      8.87986      2.32236        -0.002142     -0.000471     -0.000479
      7.44389      5.21574      9.18984        -0.000155     -0.002387      0.000080
     -0.33864      2.50013      4.55552         0.000324     -0.001190      0.001964
     -2.34756     -1.12614     11.45156        -0.002506      0.000797     -0.002934
     -2.21257      9.99801      4.54750         0.000721      0.000045     -0.000655
     -4.16196      6.37279     11.44773         0.000004      0.001400     -0.004538
      6.96633      2.49695      4.59024         0.000418     -0.000887      0.000344
      4.96691     -1.16549     11.46136        -0.001682      0.001549      0.003755
      5.19104     10.01624      4.56391        -0.001313     -0.000809     -0.001096
      3.17479      6.36211     11.43516        -0.001777     -0.000637     -0.003086
      5.03398      2.37205      0.08788         0.001696      0.001203     -0.001805
      3.03854     -1.31565      7.12190        -0.001006      0.000354      0.001124
      3.15228      9.76478      0.05728         0.001957      0.007547      0.006085
      1.25346      6.23992      6.99030         0.000499      0.003893     -0.000905
     12.36302      2.33054      0.11663        -0.000031     -0.000470      0.000634
     10.45628     -1.33701      7.01564         0.000366      0.000907     -0.000555
     10.53360      9.84686      0.11694        -0.002712      0.000975     -0.002080
      8.58070      6.19488      6.99818         0.000511      0.000656     -0.000332
     -1.48210      1.54855      6.75536         0.002750      0.003072      0.000668
     -3.48467     -2.10272     13.64307        -0.000318     -0.006715     -0.000930
     -3.29674      9.02762      6.76584         0.000347     -0.000027      0.001376
     -5.28071      5.39115     13.64878         0.000136     -0.003525      0.000945
      5.82298      1.50647      6.77740        -0.001310     -0.002101      0.001045
      3.84999     -2.13783     13.66110         0.000617     -0.001892     -0.000164
      4.02164      9.05662      6.75786        -0.000186     -0.000674     -0.000388
      2.01365      5.36705     13.61853        -0.001017     -0.001800     -0.000413
      4.85479     -1.07526      2.10935        -0.002006      0.000982     -0.000759
      2.86830     -4.66577      8.95837         0.001247      0.004121     -0.001042
      3.07346      6.47175      2.10595        -0.002589      0.002636     -0.003093
      1.06499      2.83136      8.98564         0.008605     -0.000756     -0.000346
     12.19986     -1.07170      2.13359        -0.003356      0.000978     -0.002856
     10.21622     -4.74026      9.02050        -0.000671     -0.001295      0.000936
     10.38263      6.44143      2.12699         0.000821      0.001041     -0.000667
      8.40394      2.77008      9.02770        -0.000794     -0.001642      0.001137
     -1.32150      4.93041      4.76261         0.000746      0.000274     -0.001467
     -3.33950      1.30434     11.68418        -0.002193     -0.001684      0.002969
     -3.07692     12.47292      4.77891         0.000630      0.001215      0.001008
     -5.09881      8.83139     11.60704         0.001471     -0.003976      0.001066
      6.00228      4.94012      4.76323         0.002415     -0.000144     -0.000998
      4.00205      1.26680     11.65496        -0.001312     -0.004353     -0.000985
      4.28437     12.48393      4.74348        -0.001725     -0.001637     -0.000224
      2.21149      8.79405     11.64507        -0.001285     -0.001370      0.001912
      3.70516     -0.15795      4.29811         0.000935     -0.000371     -0.000694
      1.74084     -3.92034     11.21787         0.000810      0.001389     -0.000274
      1.92660      7.27250      4.33792         0.003806      0.002836     -0.002632
     -0.09889      3.63278     11.18316        -0.001664      0.004903     -0.005279
     11.03513     -0.25601      4.34575         0.001178     -0.001494     -0.000603
      9.04207     -3.89935     11.22418         0.000526     -0.000469     -0.000279
      9.23838      7.26677      4.34775         0.001289     -0.000157      0.000134
      7.23541      3.61585     11.22478        -0.002243     -0.001847      0.000833
     -0.16646      4.12104      2.53992         0.000452     -0.002424      0.001196
     -2.08087      0.57115      9.44362        -0.003963     -0.003767      0.000162
     -2.01858     11.62268      2.52136         0.001885     -0.000319     -0.000765
     -3.95028      7.95714      9.41172        -0.000139     -0.000775     -0.000655
      7.14026      4.09894      2.55241         0.000042     -0.002133     -0.000198
      5.15209      0.44897      9.43060        -0.004252      0.003435      0.002815
      5.37694     11.61530      2.52234        -0.001861      0.000621     -0.001819
      3.35388      7.99564      9.41490         0.000775     -0.000990     -0.000198
      3.64603      3.90769      1.72316        -0.003050      0.000420     -0.003018
      1.61631      0.26849      8.68609        -0.000386     -0.000122     -0.001100
      1.89375     11.40442      1.72345        -0.003196      0.004324     -0.002290
     -0.13529      7.79745      8.62530         0.000631      0.001235     -0.000978
     10.99421      3.87815      1.76651         0.000807      0.000048      0.001019
      9.09238      0.22887      8.65963         0.003467      0.001471     -0.002071
      9.18386     11.40601      1.76154        -0.004459     -0.002250      0.000798
      7.21241      7.73716      8.64924         0.000135     -0.000020     -0.001120
     -0.11735     -0.01717      5.12280        -0.002579      0.001135      0.002415
     -2.11480     -3.64879     11.98355        -0.002518      0.000349      0.002965
     -1.92441      7.49202      5.11074         0.000058      0.000676     -0.001423
     -3.92027      3.84978     12.01337        -0.003220      0.005626     -0.000119
      7.20780     -0.02488      5.13068         0.001375      0.000041     -0.000713
      5.21486     -3.68239     12.01157         0.001711     -0.000151     -0.000168
      5.39734      7.49957      5.12332         0.000547     -0.000760     -0.001478
      3.41885      3.84234     11.99645         0.003020      0.001377     -0.001944
      1.31662      4.54044      4.73663         0.000947     -0.001492     -0.000317
     -0.70475      0.92323     11.58520         0.001470      0.003017     -0.000605
     -0.46873     11.95876      4.67474         0.001212     -0.000603     -0.000849
     -2.46834      8.38317     11.60873         0.000348     -0.001672      0.002367
      8.64046      4.52616      4.73222         0.001669     -0.001246      0.000600
      6.63855      0.86554     11.61898        -0.000850      0.002487     -0.001330
      6.89183     12.02549      4.71119         0.000164      0.000960      0.001639
      4.84830      8.39133     11.60657         0.001047     -0.000967      0.000172
      2.21892     -0.66017      2.12629        -0.000336     -0.001192      0.000914
      0.22523     -4.33890      9.03735         0.000107      0.001133     -0.000588
      0.43163      6.85788      2.14567        -0.003701      0.000637      0.002219
     -1.56248      3.27543      8.99563        -0.007500      0.002558      0.005075
      9.56629     -0.67360      2.13662        -0.001272      0.000716      0.001429
      7.58163     -4.30318      9.01549         0.001725     -0.000097      0.000127
      7.74607      6.84299      2.16111         0.000682     -0.003438      0.001582
      5.76644      3.18870      9.02905        -0.000231     -0.001212     -0.001175
      1.16965      1.76838      6.57642        -0.002875      0.002641      0.000800
     -0.82390     -1.82820     13.43054        -0.001346     -0.001339      0.003242
     -0.64638      9.30478      6.54860         0.001523      0.003101     -0.002505
     -2.61907      5.64322     13.43848         0.000931     -0.007165     -0.000054
      8.48311      1.75179      6.59940         0.001765     -0.000319      0.001813
      6.50623     -1.89144     13.46187        -0.000080     -0.000990     -0.001670
      6.68177      9.27710      6.59004         0.000944     -0.000058      0.000538
      4.67506      5.63971     13.46264         0.002068     -0.001623      0.002629
      2.37252      2.11952      0.27473         0.000913      0.002530     -0.001323
      0.37190     -1.53211      7.20654         0.000845      0.001609     -0.001568
      0.52518      9.61952      0.33665        -0.004872     -0.001951      0.003713
     -1.40134      5.97930      7.18237         0.002967      0.000495      0.000173
      9.70588      2.09072      0.31485         0.000787     -0.002680      0.001587
      7.80622     -1.53831      7.18829         0.002703     -0.001596      0.001654
      7.88482      9.61427      0.32047        -0.005325      0.000673      0.008305
      5.92036      5.96410      7.18840         0.000930      0.000588     -0.000123
      3.85684     -1.57462      5.47887        -0.001191      0.000509      0.001140
 -----------------------------------------------------------------------------------
    total drift:                                0.005879      0.004570     -0.001474


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2095.52738462 eV

  energy  without entropy=    -2095.52738462  energy(sigma->0) =    -2095.52738462



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


    POTLOK:  cpu time      0.3114: real time      0.3128


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


 writing wavefunctions
     LOOP+:  cpu time   2278.7752: real time   2304.0828
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.096
    2        0.037   6.044   0.037   6.118
    3        0.035   6.038   0.033   6.105
    4        0.034   6.035   0.032   6.101
    5        0.032   6.032   0.031   6.095
    6        0.035   6.039   0.034   6.108
    7        0.034   6.035   0.032   6.101
    8        0.033   6.032   0.031   6.096
    9        0.032   6.032   0.031   6.095
   10        0.034   6.036   0.033   6.103
   11        0.033   6.033   0.031   6.097
   12        0.035   6.038   0.033   6.106
   13        0.032   6.031   0.030   6.094
   14        0.034   6.037   0.033   6.104
   15        0.033   6.033   0.031   6.096
   16        0.033   6.034   0.032   6.099
   17        0.426   0.473   0.000   0.898
   18        0.423   0.468   0.000   0.891
   19        0.426   0.469   0.000   0.896
   20        0.424   0.468   0.000   0.892
   21        0.423   0.468   0.000   0.891
   22        0.423   0.468   0.000   0.891
   23        0.425   0.471   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.423   0.469   0.000   0.892
   26        0.423   0.468   0.000   0.892
   27        0.424   0.470   0.000   0.894
   28        0.423   0.467   0.000   0.890
   29        0.423   0.467   0.000   0.890
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.886
   32        0.664   1.024   0.000   1.688
   33        0.664   1.025   0.000   1.688
   34        0.663   1.024   0.000   1.687
   35        0.663   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.688
   37        0.663   1.025   0.000   1.688
   38        0.664   1.025   0.000   1.689
   39        0.664   1.025   0.000   1.689
   40        0.664   1.028   0.000   1.692
   41        0.663   1.025   0.000   1.688
   42        0.663   1.024   0.000   1.688
   43        0.665   1.029   0.000   1.694
   44        0.667   1.032   0.000   1.699
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.026   0.000   1.690
   48        0.667   1.033   0.000   1.700
   49        0.669   1.031   0.000   1.700
   50        0.664   1.028   0.000   1.692
   51        0.666   1.026   0.000   1.692
   52        0.665   1.025   0.000   1.690
   53        0.667   1.030   0.000   1.697
   54        0.666   1.028   0.000   1.694
   55        0.666   1.027   0.000   1.693
   56        0.665   1.028   0.000   1.693
   57        0.665   1.024   0.000   1.689
   58        0.665   1.026   0.000   1.691
   59        0.666   1.028   0.000   1.694
   60        0.665   1.025   0.000   1.690
   61        0.666   1.028   0.000   1.694
   62        0.665   1.025   0.000   1.690
   63        0.665   1.025   0.000   1.690
   64        0.668   1.027   0.000   1.696
   65        0.668   1.028   0.000   1.695
   66        0.667   1.026   0.000   1.694
   67        0.667   1.031   0.000   1.698
   68        0.667   1.026   0.000   1.692
   69        0.667   1.024   0.000   1.691
   70        0.667   1.025   0.000   1.691
   71        0.667   1.025   0.000   1.692
   72        0.667   1.025   0.000   1.692
   73        0.670   1.040   0.000   1.710
   74        0.669   1.029   0.000   1.698
   75        0.667   1.025   0.000   1.692
   76        0.666   1.025   0.000   1.691
   77        0.667   1.026   0.000   1.694
   78        0.667   1.027   0.000   1.694
   79        0.666   1.024   0.000   1.691
   80        1.557   3.701   0.000   5.259
   81        1.557   3.698   0.000   5.255
   82        1.556   3.697   0.000   5.253
   83        1.558   3.701   0.000   5.259
   84        1.561   3.651   0.000   5.212
   85        1.557   3.698   0.000   5.255
   86        1.557   3.698   0.000   5.254
   87        1.557   3.701   0.000   5.258
   88        1.556   3.696   0.000   5.252
   89        1.557   3.698   0.000   5.255
   90        1.557   3.696   0.000   5.252
   91        1.556   3.697   0.000   5.253
   92        1.557   3.698   0.000   5.255
   93        1.556   3.700   0.000   5.257
   94        1.557   3.698   0.000   5.255
   95        1.557   3.699   0.000   5.255
   96        1.558   3.735   0.000   5.293
   97        1.558   3.732   0.000   5.290
   98        1.558   3.732   0.000   5.290
   99        1.558   3.731   0.000   5.289
  100        1.557   3.730   0.000   5.287
  101        1.557   3.728   0.000   5.285
  102        1.557   3.730   0.000   5.286
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.558   3.734   0.000   5.292
  106        1.558   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.288
  108        1.557   3.730   0.000   5.287
  109        1.557   3.728   0.000   5.285
  110        1.557   3.729   0.000   5.286
  111        1.557   3.728   0.000   5.285
  112        1.558   3.706   0.000   5.264
  113        1.561   3.653   0.000   5.214
  114        1.557   3.702   0.000   5.259
  115        1.558   3.703   0.000   5.260
  116        1.557   3.701   0.000   5.258
  117        1.558   3.699   0.000   5.257
  118        1.558   3.706   0.000   5.263
  119        1.557   3.703   0.000   5.260
  120        1.557   3.706   0.000   5.264
  121        1.558   3.702   0.000   5.260
  122        1.557   3.704   0.000   5.262
  123        1.558   3.704   0.000   5.262
  124        1.557   3.702   0.000   5.259
  125        1.557   3.704   0.000   5.261
  126        1.557   3.701   0.000   5.259
  127        1.558   3.697   0.000   5.254
  128        1.555   3.744   0.000   5.300
  129        1.555   3.745   0.000   5.300
  130        1.556   3.746   0.000   5.302
  131        1.556   3.748   0.000   5.304
  132        1.556   3.748   0.000   5.304
  133        1.556   3.746   0.000   5.302
  134        1.555   3.747   0.000   5.302
  135        1.556   3.746   0.000   5.301
  136        1.556   3.746   0.000   5.302
  137        1.557   3.758   0.000   5.314
  138        1.555   3.751   0.000   5.306
  139        1.555   3.747   0.000   5.303
  140        1.556   3.747   0.000   5.302
  141        1.556   3.746   0.000   5.302
  142        1.556   3.752   0.000   5.308
  143        1.556   3.747   0.000   5.303
  144        1.564   3.637   0.000   5.200
  145        1.560   3.693   0.000   5.253
  146        1.560   3.689   0.000   5.248
  147        1.559   3.694   0.000   5.253
  148        1.559   3.685   0.000   5.244
  149        1.559   3.687   0.000   5.246
  150        1.559   3.687   0.000   5.247
  151        1.559   3.687   0.000   5.247
  152        1.559   3.688   0.000   5.247
  153        1.565   3.664   0.000   5.229
  154        1.559   3.687   0.000   5.246
  155        1.560   3.689   0.000   5.249
  156        1.559   3.687   0.000   5.246
  157        1.559   3.687   0.000   5.246
  158        1.559   3.683   0.000   5.242
  159        1.559   3.686   0.000   5.245
  160        1.561   3.725   0.000   5.287
  161        1.561   3.719   0.000   5.281
  162        1.561   3.728   0.000   5.289
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.722   0.000   5.283
  166        1.561   3.724   0.000   5.285
  167        1.561   3.724   0.000   5.285
  168        1.561   3.726   0.000   5.287
  169        1.561   3.722   0.000   5.284
  170        1.561   3.724   0.000   5.285
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.286
  174        1.561   3.723   0.000   5.284
  175        1.561   3.723   0.000   5.284
  176        1.559   3.694   0.000   5.253
  177        1.593   3.384   0.000   4.977
  178        1.564   3.639   0.000   5.203
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.253
  181        1.560   3.695   0.000   5.255
  182        1.560   3.693   0.000   5.253
  183        1.559   3.694   0.000   5.253
  184        1.559   3.693   0.000   5.253
  185        1.559   3.695   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.560   3.699   0.000   5.259
  188        1.559   3.694   0.000   5.254
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.560   3.734   0.000   5.294
  193        1.559   3.726   0.000   5.285
  194        1.559   3.731   0.000   5.290
  195        1.559   3.732   0.000   5.291
  196        1.559   3.734   0.000   5.293
  197        1.559   3.734   0.000   5.294
  198        1.559   3.734   0.000   5.293
  199        1.559   3.735   0.000   5.294
  200        1.560   3.735   0.000   5.295
  201        1.559   3.734   0.000   5.293
  202        1.560   3.736   0.000   5.296
  203        1.559   3.732   0.000   5.292
  204        1.559   3.733   0.000   5.292
  205        1.560   3.739   0.000   5.299
  206        1.560   3.733   0.000   5.293
  207        1.559   3.734   0.000   5.293
  208        0.441   0.674   5.755   6.870
--------------------------------------------------
tot        238.808 628.500   6.268 873.576



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.002  -0.004   0.000  -0.007
   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  -0.001
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.006   0.000   0.008
   50       -0.000  -0.000   0.000  -0.001
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.002   0.004   0.000   0.006
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.004  -0.012   0.000  -0.016
   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   0.102   0.000   0.110
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.001   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   0.002   0.000   0.002
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.002
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.011   0.000   0.011
  106        0.000   0.003   0.000   0.003
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.009   0.103   0.000   0.112
  114        0.001   0.032   0.000   0.034
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.007   0.000   0.007
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.002   0.000   0.002
  143       -0.000  -0.000   0.000  -0.000
  144        0.008   0.118   0.000   0.127
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147        0.000   0.017   0.000   0.018
  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        0.002   0.084   0.000   0.086
  154        0.000   0.002   0.000   0.003
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.003   0.000   0.003
  162        0.000   0.002   0.000   0.002
  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        0.014   0.689   0.000   0.703
  178        0.009   0.122   0.000   0.132
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.001   0.000  -0.001
  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   0.001   0.000   0.001
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.001   0.000   0.001
  202       -0.000   0.001   0.000   0.001
  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        0.008   0.068   4.208   4.284
--------------------------------------------------
tot          0.065   1.380   4.208   5.653


 total amount of memory used by VASP MPI-rank0  1186966. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      77467. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2305.537
                            User time (sec):     2216.681
                          System time (sec):       88.855
                         Elapsed time (sec):     2339.744
  
                   Maximum memory used (kb):     2026252.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      4380832
                          Major page faults:           36
                 Voluntary context switches:       115963
