 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.09.21  08:33:57
 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
   SIGMA = 0.000000
   EDIFF = 1.00e-06
   ALGO = All
   GGA = PE
   PREC = Normal
   PRECFOCK = Fast
   IBRION = -1
   ICHARG = 1
   ISIF = 2
   ISMEAR = -2
   ISPIN = 2
   ISTART = 1
   ISYM = 0
   KPAR = 1
   NELM = 100
   NSW = 0
   NUPDOWN = 3
   MAGMOM = 86*0.0000 1*-1.0000 120*0.0000 1*4.0000
   LCHARG = .TRUE.
   LDIAG = .FALSE.
   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  0.430  0.352  0.361- 144 2.89 176 2.97  96 3.00  89 3.01  86 3.03 192 3.05 124 3.09 140 3.32
                           108 3.40 160 3.46  64 3.63  33 3.67  18 3.68  29 3.74  46 3.78  60 3.79
   2  0.430  0.352  0.863-  97 2.89  88 2.96 177 2.98 145 2.99 193 3.02  87 3.03 125 3.07 141 3.34
                           109 3.40 161 3.44  65 3.62  32 3.63  19 3.68  28 3.71  61 3.78  47 3.79
   3  0.431  0.851  0.361- 178 2.92 146 2.96  98 2.96  84 2.98  91 2.98 126 3.04 194 3.05 110 3.41
                           142 3.42 162 3.45  66 3.61  35 3.65 208 3.68  31 3.70  62 3.77  44 3.82
   4  0.430  0.852  0.863- 147 2.95  99 2.95 179 2.96  90 2.99  85 3.02 127 3.04 195 3.04 143 3.34
                           111 3.39 163 3.49  67 3.60  34 3.65  17 3.66  30 3.70  63 3.76  45 3.79
   5  0.931  0.352  0.362- 100 2.96  93 2.98 148 2.98 180 2.98  82 3.02 196 3.06 120 3.06 136 3.32
                           104 3.40 164 3.45  68 3.62  37 3.65  22 3.68  25 3.71  56 3.78  42 3.78
   6  0.930  0.352  0.862- 101 2.96 149 2.96 181 2.97  92 2.99  83 3.03 197 3.05 121 3.06 137 3.33
                           105 3.39 165 3.44  69 3.62  36 3.66  23 3.67  24 3.71  57 3.77  43 3.79
   7  0.931  0.851  0.362- 182 2.93 150 2.95 102 2.97  95 2.98  80 3.03 122 3.05 198 3.05 106 3.33
                           138 3.38 166 3.47  70 3.61  39 3.66  20 3.67  27 3.71  58 3.75  40 3.82
   8  0.929  0.851  0.861- 151 2.96 103 2.97 183 2.97  94 2.98  81 3.03 199 3.05 123 3.07 139 3.35
                           107 3.38 167 3.43  71 3.62  38 3.66  21 3.67  26 3.71  59 3.78  41 3.80
   9  0.070  0.149  0.137- 152 2.96 184 2.97 104 2.97  81 2.99  94 3.04 116 3.05 200 3.05 132 3.35
                           100 3.40 168 3.47  72 3.62  41 3.66  26 3.68  21 3.71  52 3.76  38 3.81
  10  0.070  0.148  0.639- 185 2.96 105 2.97 153 2.99  80 3.00 117 3.02 201 3.03  95 3.04 133 3.34
                           101 3.37 169 3.42  73 3.63  40 3.66  27 3.67  20 3.72  53 3.73  39 3.80
  11  0.069  0.647  0.138- 154 2.96 106 2.97 186 2.97  83 2.97  92 3.02 202 3.05 118 3.06 134 3.32
                           102 3.39 170 3.46  74 3.59  43 3.65  24 3.67  23 3.70  54 3.77  36 3.78
  12  0.070  0.649  0.638- 155 2.94 187 2.97 107 2.97  82 2.98  93 3.01 203 3.04 119 3.07 135 3.34
                           103 3.39 171 3.45  75 3.61  42 3.65  25 3.67  22 3.72  55 3.77  37 3.79
  13  0.570  0.149  0.139- 156 2.96 108 2.97 188 2.97  85 2.98  90 3.03 204 3.05 112 3.08 128 3.34
                            96 3.39 172 3.45  76 3.61  45 3.66  30 3.68  17 3.72  48 3.79  34 3.79
  14  0.571  0.149  0.638-  84 2.94 157 2.95 189 2.96 109 2.98 113 2.99  91 3.03 205 3.09 129 3.33
                           173 3.47  97 3.51  77 3.61  31 3.66  44 3.67 208 3.70  35 3.79  49 3.82
  15  0.570  0.648  0.138- 158 2.95 110 2.97 190 2.97  87 2.98  88 3.02 206 3.04 114 3.07 130 3.33
                            98 3.40 174 3.47  78 3.60  47 3.65  28 3.67  19 3.72  50 3.78  32 3.79
  16  0.569  0.648  0.639- 111 2.96  86 2.98 159 2.98 191 2.98  89 3.04 207 3.05 115 3.08 131 3.28
                            99 3.40 175 3.44  79 3.62  46 3.65  29 3.68  18 3.72  33 3.77  51 3.79
  17  0.391  0.086  0.897- 112 1.74 145 1.74 179 1.74  85 1.75  65 3.06  75 3.13  45 3.20  48 3.23
                             4 3.66  13 3.72   2 4.28
  18  0.391  0.589  0.397- 115 1.74 176 1.74 146 1.75  86 1.75  66 3.06  72 3.13  46 3.20  51 3.25
                             1 3.68  16 3.72   3 4.25
  19  0.391  0.588  0.897- 114 1.74 177 1.74 147 1.75  87 1.75  67 3.06  73 3.13  47 3.20  50 3.24
                             2 3.68  15 3.72   4 4.25
  20  0.893  0.086  0.397- 117 1.74 182 1.75 148 1.75  80 1.75  68 3.06  78 3.11  40 3.19  53 3.24
                             7 3.67  10 3.72   5 4.28
  21  0.891  0.087  0.897- 116 1.74 183 1.74 149 1.75  81 1.75  69 3.05  79 3.13  41 3.20  52 3.24
                             8 3.67   9 3.71   6 4.26
  22  0.891  0.588  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.06  76 3.13  42 3.20  55 3.24
                             5 3.68  12 3.72   7 4.24
  23  0.891  0.587  0.897- 118 1.74 181 1.74 151 1.75  83 1.75  71 3.05  77 3.13  43 3.20  54 3.24
                             6 3.67  11 3.70   8 4.27
  24  0.109  0.413  0.103- 121 1.74 186 1.74 152 1.75  92 1.76  72 3.06  66 3.13  36 3.21  57 3.25
                            11 3.67   6 3.71   9 4.25
  25  0.109  0.413  0.603- 120 1.74 187 1.74 153 1.75  93 1.76  73 3.06  67 3.13  37 3.19  56 3.24
                            12 3.67   5 3.71  10 4.29
  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 3.19  59 3.24
                             9 3.68   8 3.71  11 4.27
  27  0.108  0.911  0.603- 122 1.74 185 1.74 155 1.75  95 1.75  75 3.05  65 3.13  39 3.20  58 3.24
                            10 3.67   7 3.71  12 4.24
  28  0.609  0.412  0.103- 125 1.74 190 1.74 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.24
                            15 3.67   2 3.71  13 4.26
  29  0.609  0.412  0.603- 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 3.68   1 3.74  14 4.24
  30  0.609  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.76  78 3.05  68 3.13  34 3.21  63 3.24
                            13 3.68   4 3.70  15 4.26
  31  0.608  0.913  0.602- 126 1.74 189 1.75 159 1.75  91 1.76  79 3.06  69 3.13  35 3.21  62 3.24
                            14 3.66   3 3.70  16 4.28
  32  0.383  0.401  0.084-  88 1.60 130 1.61 160 1.62 193 1.63  48 2.98  57 3.08  28 3.20   2 3.63
                            15 3.79
  33  0.383  0.402  0.586-  89 1.59 131 1.61 161 1.63 192 1.63  49 2.98  56 3.08  29 3.21   1 3.67
                            16 3.77
  34  0.383  0.901  0.086-  90 1.60 128 1.61 162 1.63 195 1.63  50 2.98  59 3.08  30 3.21   4 3.65
                            13 3.79
  35  0.382  0.902  0.584-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.99  58 3.07  31 3.21   3 3.65
                            14 3.79
  36  0.883  0.400  0.085-  92 1.60 134 1.61 164 1.63 197 1.63  52 2.99  61 3.08  24 3.21   6 3.66
                            11 3.78
  37  0.884  0.401  0.586-  93 1.60 135 1.61 165 1.63 196 1.63  53 2.99  60 3.09  25 3.19   5 3.65
                            12 3.79
  38  0.882  0.900  0.085-  94 1.59 132 1.61 166 1.63 199 1.63  54 2.99  63 3.08  26 3.19   8 3.66
                             9 3.81
  39  0.883  0.900  0.586-  95 1.59 133 1.61 167 1.63 198 1.63  55 2.98  62 3.08  27 3.20   7 3.66
                            10 3.80
  40  0.119  0.100  0.415-  80 1.59 138 1.61 168 1.63 201 1.63  56 2.99  49 3.09  20 3.19  10 3.66
                             7 3.82
  41  0.116  0.100  0.913-  81 1.59 139 1.61 169 1.63 200 1.63  57 2.98  48 3.07  21 3.20   9 3.66
                             8 3.80
  42  0.117  0.600  0.415-  82 1.59 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.20  12 3.65
                             5 3.78
  43  0.117  0.600  0.915-  83 1.59 137 1.61 171 1.63 202 1.63  59 2.98  50 3.08  23 3.20  11 3.65
                             6 3.79
  44  0.623  0.100  0.415-  84 1.59 142 1.60 205 1.62 172 1.63  60 2.99  53 3.07  14 3.67   3 3.82

  45  0.617  0.100  0.915-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.99  52 3.08  17 3.20  13 3.66
                             4 3.79
  46  0.617  0.600  0.415-  86 1.60 140 1.61 174 1.63 207 1.63  62 2.99  55 3.08  18 3.20  16 3.65
                             1 3.78
  47  0.617  0.600  0.915-  87 1.60 141 1.61 175 1.63 206 1.63  63 2.99  54 3.08  19 3.20  15 3.65
                             2 3.79
  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 3.79   1 3.93   9 4.10
  49  0.327  0.202  0.584- 113 1.59  97 1.62 201 1.62 161 1.63  33 2.98  65 3.08  40 3.09  14 3.82
                             2 3.85  10 4.05
  50  0.328  0.699  0.078- 114 1.59  98 1.62 202 1.63 162 1.63  34 2.98  43 3.08  66 3.10  19 3.24
                            15 3.78   3 3.91  11 4.11
  51  0.327  0.700  0.578- 115 1.59  99 1.63 203 1.63 163 1.63  35 2.99  42 3.08  67 3.10  18 3.25
                            16 3.79   4 3.92  12 4.10
  52  0.828  0.198  0.078- 116 1.59 100 1.63 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.24
                             9 3.76   5 3.91  13 4.11
  53  0.832  0.199  0.579- 117 1.59 205 1.62 101 1.62 165 1.63  37 2.99  44 3.07  69 3.10  20 3.24
                            10 3.73   6 3.90  14 4.14
  54  0.827  0.698  0.078- 118 1.59 102 1.63 206 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.77   7 3.92  15 4.10
  55  0.828  0.698  0.578- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.98  46 3.08  71 3.10  22 3.24
                            12 3.77   8 3.90  16 4.11
  56  0.173  0.302  0.422- 120 1.59 104 1.63 192 1.63 168 1.63  40 2.99  33 3.08  72 3.10  25 3.24
                             5 3.78   9 3.93   1 4.09
  57  0.172  0.302  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.98  32 3.08  73 3.10  24 3.25
                             6 3.77  10 3.90   2 4.09
  58  0.171  0.801  0.421- 122 1.59 106 1.63 170 1.63 194 1.63  42 2.98  35 3.07  74 3.09  27 3.24
                             7 3.75  11 3.92   3 4.13
  59  0.172  0.802  0.922- 123 1.59 107 1.62 171 1.63 195 1.63  43 2.98  34 3.08  75 3.10  26 3.24
                             8 3.78  12 3.91   4 4.10
  60  0.673  0.302  0.423- 124 1.59 108 1.63 196 1.63 172 1.63  44 2.99  37 3.09  76 3.11  29 3.24
                             1 3.79  13 3.91   5 4.11
  61  0.672  0.302  0.922- 125 1.59 109 1.62 197 1.63 173 1.63  45 2.99  36 3.08  77 3.10  28 3.24
                             2 3.78  14 3.92   6 4.11
  62  0.672  0.802  0.422- 126 1.59 198 1.63 110 1.63 174 1.63  46 2.99  39 3.08  78 3.10  31 3.24
                             3 3.77  15 3.92   7 4.10
  63  0.671  0.802  0.921- 127 1.59 199 1.63 111 1.63 175 1.63  47 2.99  38 3.08  79 3.10  30 3.24
                             4 3.76  16 3.90   8 4.11
  64  0.321  0.084  0.197- 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 4.02
  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 3.62
                            10 4.01  14 4.03
  66  0.322  0.584  0.199- 186 1.60 146 1.60 130 1.63  98 1.64  18 3.06  50 3.10  24 3.13   3 3.61
                            15 3.99  11 4.05
  67  0.323  0.585  0.699- 187 1.60 147 1.60 131 1.63  99 1.65  19 3.06  51 3.10  25 3.13   4 3.60
                            16 3.97  12 4.04
  68  0.822  0.083  0.200- 188 1.60 148 1.60 132 1.63 100 1.65  20 3.06  52 3.10  30 3.13   5 3.62
                             9 4.00  13 4.05
  69  0.823  0.084  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.62
                            10 3.99  14 4.04
  70  0.822  0.583  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.06  54 3.10  28 3.13   7 3.61
                            11 3.98  15 4.04
  71  0.823  0.583  0.699- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.13   8 3.62
                            12 3.99  16 4.06
  72  0.178  0.417  0.301- 176 1.60 152 1.60 136 1.63 104 1.64  24 3.06  56 3.10  18 3.13   9 3.62
                             5 3.99   1 4.03
  73  0.177  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.64  25 3.06  57 3.10  19 3.13  10 3.63
                             6 3.99   2 4.05
  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 3.59   7 3.96
                             3 4.07
  75  0.177  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.10  17 3.13  12 3.61
                             8 3.99   4 4.05
  76  0.677  0.417  0.301- 180 1.60 156 1.60 140 1.63 108 1.65  28 3.06  60 3.11  22 3.13  13 3.61
                             1 3.98   5 4.05
  77  0.678  0.416  0.801- 181 1.60 157 1.60 141 1.63 109 1.64  29 3.06  61 3.10  23 3.13  14 3.61
                             2 4.00   6 4.05
  78  0.681  0.915  0.300- 182 1.60 158 1.60 142 1.62 110 1.65  30 3.05  62 3.10  20 3.11  15 3.60
                             7 4.01   3 4.03
  79  0.677  0.916  0.800- 183 1.60 159 1.60 143 1.63 111 1.65  31 3.06  63 3.10  21 3.13  16 3.62
                             4 3.99   8 4.04
  80  0.011  0.074  0.424-  40 1.59  20 1.75  10 3.00   7 3.03
  81  0.009  0.075  0.923-  41 1.59  21 1.75   9 2.99   8 3.03
  82  0.009  0.575  0.425-  42 1.59  22 1.75  12 2.98   5 3.02
  83  0.010  0.575  0.925-  43 1.59  23 1.75  11 2.97   6 3.03
  84  0.516  0.071  0.427-  44 1.59 208 1.86  14 2.94   3 2.98
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.98   4 3.02
  86  0.509  0.576  0.425-  46 1.60  18 1.75  16 2.98   1 3.03
  87  0.509  0.575  0.924-  47 1.60  19 1.75  15 2.98   2 3.03
  88  0.490  0.425  0.075-  32 1.60  28 1.76   2 2.96  15 3.02
  89  0.491  0.424  0.576-  33 1.59  29 1.75   1 3.01  16 3.04
  90  0.491  0.925  0.076-  34 1.60  30 1.76   4 2.99  13 3.03
  91  0.490  0.926  0.575-  35 1.60  31 1.76   3 2.98  14 3.03
  92  0.991  0.425  0.075-  36 1.60  24 1.76   6 2.99  11 3.02
  93  0.991  0.426  0.575-  37 1.60  25 1.76   5 2.98  12 3.01
  94  0.989  0.925  0.074-  38 1.59  26 1.75   8 2.98   9 3.04
  95  0.990  0.924  0.576-  39 1.59  27 1.75   7 2.98  10 3.04
  96  0.352  0.172  0.165-  48 1.62  64 1.64   1 3.00  13 3.39
  97  0.350  0.177  0.674-  49 1.62  65 1.64   2 2.89  14 3.51
  98  0.354  0.673  0.168-  50 1.62  66 1.64   3 2.96  15 3.40
  99  0.354  0.675  0.669-  51 1.63  67 1.65   4 2.95  16 3.40
 100  0.854  0.173  0.169-  52 1.63  68 1.65   5 2.96   9 3.40
 101  0.857  0.173  0.669-  53 1.62  69 1.65   6 2.96  10 3.37
 102  0.854  0.672  0.168-  54 1.63  70 1.65   7 2.97  11 3.39
 103  0.854  0.672  0.668-  55 1.62  71 1.64   8 2.97  12 3.39
 104  0.147  0.327  0.332-  56 1.63  72 1.64   9 2.97   5 3.40
 105  0.146  0.328  0.831-  57 1.62  73 1.64  10 2.97   6 3.39
 106  0.141  0.826  0.331-  58 1.63  74 1.64  11 2.97   7 3.33
 107  0.145  0.828  0.832-  59 1.62  75 1.64  12 2.97   8 3.38
 108  0.646  0.328  0.333-  60 1.63  76 1.65  13 2.97   1 3.40
 109  0.646  0.328  0.833-  61 1.62  77 1.64  14 2.98   2 3.40
 110  0.647  0.827  0.332-  62 1.63  78 1.65  15 2.97   3 3.41
 111  0.645  0.827  0.831-  63 1.63  79 1.65  16 2.96   4 3.39
 112  0.385  0.160  0.007-  48 1.58  17 1.74  13 3.08
 113  0.389  0.163  0.518-  49 1.59 208 1.85  14 2.99
 114  0.385  0.660  0.008-  50 1.59  19 1.74  15 3.07
 115  0.385  0.661  0.508-  51 1.59  18 1.74  16 3.08
 116  0.885  0.158  0.009-  52 1.59  21 1.74   9 3.05
 117  0.889  0.158  0.509-  53 1.59  20 1.74  10 3.02
 118  0.885  0.659  0.008-  54 1.59  23 1.74  11 3.06
 119  0.885  0.659  0.508-  55 1.59  22 1.74  12 3.07
 120  0.115  0.342  0.492-  56 1.59  25 1.74   5 3.06
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.06
 122  0.114  0.840  0.492-  58 1.59  27 1.74   7 3.05
 123  0.114  0.840  0.992-  59 1.59  26 1.74   8 3.07
 124  0.615  0.340  0.492-  60 1.59  29 1.74   1 3.09
 125  0.615  0.341  0.993-  61 1.59  28 1.74   2 3.07
 126  0.614  0.841  0.491-  62 1.59  31 1.74   3 3.04
 127  0.614  0.841  0.991-  63 1.59  30 1.74   4 3.04
 128  0.374  0.004  0.154-  34 1.61  64 1.63  13 3.34
 129  0.373  0.006  0.652-  35 1.61  65 1.63  14 3.33
 130  0.374  0.504  0.153-  32 1.61  66 1.63  15 3.33
 131  0.376  0.506  0.654-  33 1.61  67 1.63  16 3.28
 132  0.874  0.003  0.154-  38 1.61  68 1.63   9 3.35
 133  0.874  0.003  0.655-  39 1.61  69 1.63  10 3.34
 134  0.874  0.503  0.154-  36 1.61  70 1.63  11 3.32
 135  0.875  0.503  0.655-  37 1.61  71 1.63  12 3.34
 136  0.125  0.496  0.346-  42 1.61  72 1.63   5 3.32
 137  0.125  0.497  0.845-  43 1.61  73 1.63   6 3.33
 138  0.129  0.998  0.347-  40 1.61  74 1.63   7 3.38
 139  0.126  0.997  0.845-  41 1.61  75 1.63   8 3.35
 140  0.625  0.497  0.347-  46 1.61  76 1.63   1 3.32
 141  0.626  0.497  0.846-  47 1.61  77 1.63   2 3.34
 142  0.632  0.998  0.345-  44 1.60  78 1.62   3 3.42
 143  0.626  0.997  0.846-  45 1.61  79 1.63   4 3.34
 144  0.371  0.141  0.313-  64 1.60 208 1.85   1 2.89
 145  0.373  0.135  0.816-  65 1.60  17 1.74   2 2.99
 146  0.373  0.637  0.315-  66 1.60  18 1.75   3 2.96
 147  0.373  0.638  0.816-  67 1.60  19 1.75   4 2.95
 148  0.873  0.136  0.316-  68 1.60  20 1.75   5 2.98
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.96
 150  0.873  0.637  0.315-  70 1.60  22 1.75   7 2.95
 151  0.873  0.637  0.816-  71 1.60  23 1.75   8 2.96
 152  0.128  0.364  0.185-  72 1.60  24 1.75   9 2.96
 153  0.128  0.364  0.684-  73 1.60  25 1.75  10 2.99
 154  0.123  0.862  0.183-  74 1.60  26 1.75  11 2.96
 155  0.127  0.862  0.685-  75 1.60  27 1.75  12 2.94
 156  0.626  0.363  0.185-  76 1.60  28 1.75  13 2.96
 157  0.628  0.363  0.685-  77 1.60  29 1.75  14 2.95
 158  0.629  0.862  0.184-  78 1.60  30 1.75  15 2.95
 159  0.627  0.864  0.684-  79 1.60  31 1.75  16 2.98
 160  0.363  0.321  0.127-  32 1.62  48 1.63   1 3.46
 161  0.362  0.324  0.631-  33 1.63  49 1.63   2 3.44
 162  0.363  0.821  0.128-  34 1.63  50 1.63   3 3.45
 163  0.362  0.822  0.627-  35 1.63  51 1.63   4 3.49
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.45
 165  0.868  0.321  0.628-  37 1.63  53 1.63   6 3.44
 166  0.863  0.820  0.127-  38 1.63  54 1.63   7 3.47
 167  0.864  0.820  0.628-  39 1.63  55 1.63   8 3.43
 168  0.137  0.180  0.373-  40 1.63  56 1.63   9 3.47
 169  0.135  0.180  0.871-  41 1.63  57 1.63  10 3.42
 170  0.136  0.679  0.372-  42 1.63  58 1.63  11 3.46
 171  0.137  0.680  0.872-  43 1.63  59 1.63  12 3.45
 172  0.637  0.180  0.373-  44 1.63  60 1.63  13 3.45
 173  0.636  0.179  0.873-  45 1.63  61 1.63  14 3.47
 174  0.636  0.680  0.373-  46 1.63  62 1.63  15 3.47
 175  0.636  0.680  0.872-  47 1.63  63 1.63  16 3.44
 176  0.298  0.469  0.344-  72 1.60  18 1.74   1 2.97
 177  0.298  0.469  0.844-  73 1.60  19 1.74   2 2.98
 178  0.295  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 2.96
 180  0.798  0.468  0.344-  76 1.60  22 1.74   5 2.98
 181  0.798  0.468  0.844-  77 1.60  23 1.74   6 2.97
 182  0.801  0.966  0.342-  78 1.60  20 1.75   7 2.93
 183  0.798  0.968  0.843-  79 1.60  21 1.74   8 2.97
 184  0.200  0.031  0.155-  64 1.59  26 1.75   9 2.97
 185  0.201  0.031  0.657-  65 1.59  27 1.74  10 2.96
 186  0.202  0.532  0.156-  66 1.60  24 1.74  11 2.97
 187  0.203  0.533  0.656-  67 1.60  25 1.74  12 2.97
 188  0.702  0.032  0.157-  68 1.60  30 1.74  13 2.97
 189  0.702  0.032  0.656-  69 1.60  31 1.75  14 2.96
 190  0.702  0.532  0.157-  70 1.60  28 1.74  15 2.97
 191  0.702  0.531  0.656-  71 1.60  29 1.74  16 2.98
 192  0.295  0.350  0.478-  56 1.63  33 1.63   1 3.05
 193  0.294  0.350  0.977-  57 1.63  32 1.63   2 3.02
 194  0.293  0.850  0.476-  58 1.63  35 1.63   3 3.05
 195  0.294  0.850  0.978-  59 1.63  34 1.63   4 3.04
 196  0.795  0.350  0.479-  60 1.63  37 1.63   5 3.06
 197  0.795  0.349  0.978-  61 1.63  36 1.63   6 3.05
 198  0.794  0.850  0.479-  62 1.63  39 1.63   7 3.05
 199  0.794  0.850  0.977-  63 1.63  38 1.63   8 3.05
 200  0.205  0.151  0.020-  48 1.62  41 1.63   9 3.05
 201  0.206  0.152  0.524-  49 1.62  40 1.63  10 3.03
 202  0.205  0.650  0.022-  50 1.63  43 1.63  11 3.05
 203  0.205  0.651  0.522-  51 1.63  42 1.63  12 3.04
 204  0.706  0.150  0.023-  52 1.63  45 1.63  13 3.05
 205  0.711  0.151  0.523-  53 1.62  44 1.62  14 3.09
 206  0.705  0.650  0.022-  54 1.63  47 1.63  15 3.04
 207  0.705  0.650  0.523-  55 1.63  46 1.63  16 3.05
 208  0.393  0.088  0.398- 144 1.85 113 1.85 178 1.85  84 1.86  64 3.12   3 3.68  14 3.70   1 4.28



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


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

                                     Primitive cell                                     

  volume of cell :    3030.7490

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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430

  position of ions in fractional coordinates (direct lattice)
     0.429791351  0.352151456  0.361220297
     0.430353373  0.352098762  0.862934223
     0.430730926  0.851177038  0.361468605
     0.430483706  0.851637162  0.862592976
     0.930521136  0.351693485  0.361650291
     0.930478460  0.351536307  0.861729530
     0.930604961  0.850624688  0.362342658
     0.929453536  0.851091321  0.860891987
     0.069630930  0.148649392  0.137490772
     0.070493685  0.148061785  0.638926031
     0.068602050  0.647250559  0.137504122
     0.069985709  0.648776589  0.638376897
     0.569885995  0.148766427  0.139032070
     0.571128337  0.148858408  0.638158297
     0.569974948  0.648294694  0.137957837
     0.569138902  0.648173442  0.638578711
     0.391386700  0.086339242  0.897097251
     0.391197363  0.588542420  0.397444505
     0.391271069  0.588119936  0.896820005
     0.892879575  0.086344476  0.396677900
     0.890640254  0.087192338  0.896737830
     0.890995204  0.587578953  0.396960645
     0.891226894  0.587370943  0.897014927
     0.108995409  0.412574900  0.102995000
     0.109452460  0.413402101  0.602854161
     0.106950253  0.911616920  0.102108263
     0.108123045  0.911442573  0.603426269
     0.608552421  0.412386054  0.103448883
     0.608793577  0.411876457  0.603449166
     0.608744965  0.912216841  0.103004126
     0.608232245  0.913176707  0.602485497
     0.382639363  0.400637599  0.084491710
     0.383064170  0.401671315  0.586236161
     0.382624445  0.900558827  0.085685178
     0.381784740  0.901585923  0.584069053
     0.882961832  0.399924634  0.085394800
     0.884321087  0.400608293  0.585711055
     0.881960919  0.899914821  0.084667318
     0.882686338  0.899864501  0.586114590
     0.118647571  0.100479592  0.415339335
     0.116331851  0.099806296  0.913050527
     0.116775520  0.599536864  0.414901604
     0.117107327  0.599888184  0.914706931
     0.622555724  0.099541208  0.415375001
     0.617193209  0.099565278  0.915267425
     0.616876892  0.599976491  0.415375263
     0.616906960  0.599703055  0.914584850
     0.326923104  0.198734319  0.076111298
     0.327280388  0.202083086  0.583504622
     0.327726541  0.698533956  0.078063294
     0.327406866  0.699940419  0.578298982
     0.827984541  0.197981687  0.078491397
     0.832396429  0.198786216  0.579190794
     0.827487584  0.697999428  0.077906250
     0.827544814  0.697873768  0.578312475
     0.172851965  0.302170806  0.422041056
     0.172008699  0.302007001  0.921181017
     0.170741296  0.801097687  0.421488195
     0.171968242  0.801678271  0.922108271
     0.672705359  0.301686452  0.422619097
     0.672177085  0.301561314  0.922390706
     0.672268233  0.801845945  0.422013971
     0.671253421  0.801596594  0.921264557
     0.320637422  0.083672838  0.196642107
     0.321256332  0.084044468  0.700368528
     0.322484516  0.583787511  0.199135673
     0.323100667  0.585290465  0.699379357
     0.822363136  0.083254387  0.199607331
     0.822816197  0.083605997  0.699603999
     0.822435125  0.583287293  0.199300521
     0.822533024  0.582918511  0.699445267
     0.177699501  0.416787896  0.300849093
     0.177448170  0.417041643  0.800280169
     0.174596377  0.913559129  0.298999543
     0.177378707  0.916134784  0.800744336
     0.677117534  0.416619431  0.301218293
     0.677730771  0.416390177  0.801154253
     0.680655593  0.915334822  0.299681318
     0.677041531  0.916344257  0.800161926
     0.010839949  0.073975996  0.424010660
     0.008935500  0.074752190  0.923154670
     0.009149093  0.574902802  0.424638940
     0.009635256  0.575299662  0.924730769
     0.516447139  0.071230016  0.427284433
     0.509762462  0.074315337  0.925371065
     0.509359595  0.575827612  0.425401300
     0.509280104  0.575053766  0.924366993
     0.490422499  0.425205926  0.075043662
     0.490583865  0.424323780  0.576230184
     0.490523175  0.925122249  0.076463703
     0.489756487  0.925553844  0.574842399
     0.990508181  0.424700697  0.075444174
     0.991394080  0.426409066  0.574967644
     0.989146997  0.924669069  0.074073240
     0.990081816  0.924154091  0.575991509
     0.352397108  0.171672792  0.164924220
     0.350439225  0.176957112  0.673893117
     0.354196251  0.672811936  0.168087826
     0.354225585  0.675061798  0.668980726
     0.854234538  0.172503232  0.168755393
     0.857051957  0.172746840  0.669142622
     0.853766511  0.672130522  0.167890439
     0.854208967  0.671606570  0.667955129
     0.146608322  0.327444835  0.331672134
     0.145669039  0.328041656  0.831371315
     0.140939344  0.825524662  0.330747894
     0.145090226  0.827723778  0.832371451
     0.646274564  0.327779926  0.332762840
     0.645926137  0.327635395  0.832561873
     0.647335073  0.827224201  0.331563754
     0.645114566  0.826970613  0.830886609
     0.385057980  0.159782577  0.007170561
     0.388761752  0.162789018  0.518133298
     0.385246935  0.659825100  0.008128268
     0.384840088  0.660652029  0.508427623
     0.885212145  0.158366874  0.008515503
     0.889147965  0.158231048  0.509103954
     0.884886148  0.658704887  0.008093307
     0.884701403  0.659179160  0.508043049
     0.115174422  0.341524482  0.491553433
     0.115182127  0.341183619  0.991696907
     0.114114919  0.839972596  0.492222772
     0.114017774  0.839832619  0.991659499
     0.614823446  0.340094036  0.492246837
     0.615067353  0.340829342  0.992511260
     0.614150123  0.841438865  0.491062516
     0.613717456  0.841115822  0.990947730
     0.373730458  0.003703209  0.154488536
     0.373438179  0.005507789  0.652016003
     0.374078637  0.503706536  0.153383998
     0.375659014  0.506213370  0.653545091
     0.873875933  0.003047068  0.154104031
     0.874403574  0.002934957  0.655423935
     0.874188114  0.503035350  0.154176567
     0.874725542  0.502898993  0.654995186
     0.125325818  0.496313277  0.346097109
     0.125396896  0.496847727  0.845434027
     0.128942826  0.998244275  0.347028585
     0.125752200  0.996915656  0.844743267
     0.625172204  0.496602975  0.346507865
     0.625968747  0.496764432  0.845885116
     0.632100302  0.998163109  0.344923845
     0.625753029  0.996624561  0.846067307
     0.371005688  0.141431039  0.313030337
     0.372738933  0.135265743  0.816069065
     0.372956294  0.636814609  0.315272231
     0.373200014  0.637600963  0.815530115
     0.872686528  0.135999042  0.315768272
     0.871682948  0.136863428  0.815837330
     0.872885958  0.636691509  0.315474018
     0.872504876  0.636510643  0.815633792
     0.127702915  0.363698047  0.184652405
     0.127548468  0.364104389  0.684142256
     0.123168100  0.861780692  0.183121151
     0.127217004  0.862053094  0.684547698
     0.626343243  0.363290214  0.185040901
     0.627610618  0.362939542  0.684991836
     0.629223640  0.862017054  0.183525899
     0.626741111  0.864060930  0.684042335
     0.363260703  0.320789789  0.126684222
     0.362354388  0.323933619  0.630748730
     0.363409604  0.820606053  0.127808393
     0.362183705  0.821926134  0.626655171
     0.864252957  0.320094378  0.127816086
     0.868364706  0.320795644  0.628404146
     0.863391889  0.820014223  0.126958714
     0.863597581  0.819961189  0.628377786
     0.137097239  0.180143843  0.372800719
     0.135196756  0.179784775  0.870810904
     0.135960971  0.679176227  0.372398612
     0.136528867  0.679684355  0.872397130
     0.637112296  0.179643746  0.372893085
     0.635807100  0.179466941  0.872967990
     0.636133239  0.679765797  0.373014561
     0.635584433  0.679555191  0.872194082
     0.298073535  0.468989350  0.344171800
     0.297850566  0.468796626  0.843533893
     0.295462423  0.959956736  0.339575123
     0.297909875  0.967031002  0.844076060
     0.797505599  0.468236425  0.343595909
     0.798200066  0.467737588  0.843844188
     0.801223544  0.965645142  0.342498435
     0.797520506  0.967575165  0.843124409
     0.200463308  0.030890730  0.154625067
     0.201002385  0.031091403  0.657304678
     0.202044211  0.532213569  0.156372785
     0.202777050  0.532858727  0.656229184
     0.701900939  0.031851049  0.156626180
     0.702228247  0.032471353  0.655581892
     0.702023477  0.531753081  0.156803604
     0.702117432  0.531253133  0.656336768
     0.295166549  0.350197572  0.478444218
     0.294479648  0.349725774  0.976859226
     0.293312379  0.850430167  0.476460806
     0.294400097  0.850247359  0.978219150
     0.795082558  0.349569318  0.478739175
     0.794602265  0.349185638  0.978001881
     0.794455293  0.849733165  0.478783298
     0.793519329  0.849681817  0.977438522
     0.204648363  0.151133715  0.020451058
     0.205662684  0.152169584  0.523570937
     0.205380688  0.650260059  0.022097762
     0.204994715  0.650508848  0.522407968
     0.705618970  0.150203857  0.022635685
     0.710609019  0.151382507  0.522634930
     0.705082250  0.650147980  0.022055928
     0.705129838  0.650213736  0.522764147
     0.392562312  0.088158697  0.398156212

  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 =    1125.0000    total number of electrons
   NUPDOWN=       3.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -2;   SIGMA  =   0.00  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      F    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     =   1.176546  2.223350 18.834017  1.384261
  Thomas-Fermi vector in A             =   2.312908

 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       =      0    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     =    PE    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 (Kresse, et al. variant)
 preconditioned conjugated gradient                                        
 perform Loewdin sub-space diagonalisation
    ordering is kept fixed
    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          205
 WARNING: no broadening specified (might cause bad convergence)
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 partial occupancies read from INCAR or WAVECAR (fixed during run)


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


  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) 
   0.42979135  0.35215146  0.36122030
   0.43035337  0.35209876  0.86293422
   0.43073093  0.85117704  0.36146860
   0.43048371  0.85163716  0.86259298
   0.93052114  0.35169348  0.36165029
   0.93047846  0.35153631  0.86172953
   0.93060496  0.85062469  0.36234266
   0.92945354  0.85109132  0.86089199
   0.06963093  0.14864939  0.13749077
   0.07049369  0.14806179  0.63892603
   0.06860205  0.64725056  0.13750412
   0.06998571  0.64877659  0.63837690
   0.56988600  0.14876643  0.13903207
   0.57112834  0.14885841  0.63815830
   0.56997495  0.64829469  0.13795784
   0.56913890  0.64817344  0.63857871
   0.39138670  0.08633924  0.89709725
   0.39119736  0.58854242  0.39744450
   0.39127107  0.58811994  0.89682001
   0.89287957  0.08634448  0.39667790
   0.89064025  0.08719234  0.89673783
   0.89099520  0.58757895  0.39696064
   0.89122689  0.58737094  0.89701493
   0.10899541  0.41257490  0.10299500
   0.10945246  0.41340210  0.60285416
   0.10695025  0.91161692  0.10210826
   0.10812305  0.91144257  0.60342627
   0.60855242  0.41238605  0.10344888
   0.60879358  0.41187646  0.60344917
   0.60874496  0.91221684  0.10300413
   0.60823224  0.91317671  0.60248550
   0.38263936  0.40063760  0.08449171
   0.38306417  0.40167131  0.58623616
   0.38262445  0.90055883  0.08568518
   0.38178474  0.90158592  0.58406905
   0.88296183  0.39992463  0.08539480
   0.88432109  0.40060829  0.58571106
   0.88196092  0.89991482  0.08466732
   0.88268634  0.89986450  0.58611459
   0.11864757  0.10047959  0.41533933
   0.11633185  0.09980630  0.91305053
   0.11677552  0.59953686  0.41490160
   0.11710733  0.59988818  0.91470693
   0.62255572  0.09954121  0.41537500
   0.61719321  0.09956528  0.91526743
   0.61687689  0.59997649  0.41537526
   0.61690696  0.59970306  0.91458485
   0.32692310  0.19873432  0.07611130
   0.32728039  0.20208309  0.58350462
   0.32772654  0.69853396  0.07806329
   0.32740687  0.69994042  0.57829898
   0.82798454  0.19798169  0.07849140
   0.83239643  0.19878622  0.57919079
   0.82748758  0.69799943  0.07790625
   0.82754481  0.69787377  0.57831247
   0.17285196  0.30217081  0.42204106
   0.17200870  0.30200700  0.92118102
   0.17074130  0.80109769  0.42148820
   0.17196824  0.80167827  0.92210827
   0.67270536  0.30168645  0.42261910
   0.67217708  0.30156131  0.92239071
   0.67226823  0.80184594  0.42201397
   0.67125342  0.80159659  0.92126456
   0.32063742  0.08367284  0.19664211
   0.32125633  0.08404447  0.70036853
   0.32248452  0.58378751  0.19913567
   0.32310067  0.58529047  0.69937936
   0.82236314  0.08325439  0.19960733
   0.82281620  0.08360600  0.69960400
   0.82243513  0.58328729  0.19930052
   0.82253302  0.58291851  0.69944527
   0.17769950  0.41678790  0.30084909
   0.17744817  0.41704164  0.80028017
   0.17459638  0.91355913  0.29899954
   0.17737871  0.91613478  0.80074434
   0.67711753  0.41661943  0.30121829
   0.67773077  0.41639018  0.80115425
   0.68065559  0.91533482  0.29968132
   0.67704153  0.91634426  0.80016193
   0.01083995  0.07397600  0.42401066
   0.00893550  0.07475219  0.92315467
   0.00914909  0.57490280  0.42463894
   0.00963526  0.57529966  0.92473077
   0.51644714  0.07123002  0.42728443
   0.50976246  0.07431534  0.92537107
   0.50935960  0.57582761  0.42540130
   0.50928010  0.57505377  0.92436699
   0.49042250  0.42520593  0.07504366
   0.49058386  0.42432378  0.57623018
   0.49052318  0.92512225  0.07646370
   0.48975649  0.92555384  0.57484240
   0.99050818  0.42470070  0.07544417
   0.99139408  0.42640907  0.57496764
   0.98914700  0.92466907  0.07407324
   0.99008182  0.92415409  0.57599151
   0.35239711  0.17167279  0.16492422
   0.35043922  0.17695711  0.67389312
   0.35419625  0.67281194  0.16808783
   0.35422558  0.67506180  0.66898073
   0.85423454  0.17250323  0.16875539
   0.85705196  0.17274684  0.66914262
   0.85376651  0.67213052  0.16789044
   0.85420897  0.67160657  0.66795513
   0.14660832  0.32744484  0.33167213
   0.14566904  0.32804166  0.83137131
   0.14093934  0.82552466  0.33074789
   0.14509023  0.82772378  0.83237145
   0.64627456  0.32777993  0.33276284
   0.64592614  0.32763540  0.83256187
   0.64733507  0.82722420  0.33156375
   0.64511457  0.82697061  0.83088661
   0.38505798  0.15978258  0.00717056
   0.38876175  0.16278902  0.51813330
   0.38524694  0.65982510  0.00812827
   0.38484009  0.66065203  0.50842762
   0.88521214  0.15836687  0.00851550
   0.88914796  0.15823105  0.50910395
   0.88488615  0.65870489  0.00809331
   0.88470140  0.65917916  0.50804305
   0.11517442  0.34152448  0.49155343
   0.11518213  0.34118362  0.99169691
   0.11411492  0.83997260  0.49222277
   0.11401777  0.83983262  0.99165950
   0.61482345  0.34009404  0.49224684
   0.61506735  0.34082934  0.99251126
   0.61415012  0.84143887  0.49106252
   0.61371746  0.84111582  0.99094773
   0.37373046  0.00370321  0.15448854
   0.37343818  0.00550779  0.65201600
   0.37407864  0.50370654  0.15338400
   0.37565901  0.50621337  0.65354509
   0.87387593  0.00304707  0.15410403
   0.87440357  0.00293496  0.65542394
   0.87418811  0.50303535  0.15417657
   0.87472554  0.50289899  0.65499519
   0.12532582  0.49631328  0.34609711
   0.12539690  0.49684773  0.84543403
   0.12894283  0.99824428  0.34702859
   0.12575220  0.99691566  0.84474327
   0.62517220  0.49660298  0.34650786
   0.62596875  0.49676443  0.84588512
   0.63210030  0.99816311  0.34492385
   0.62575303  0.99662456  0.84606731
   0.37100569  0.14143104  0.31303034
   0.37273893  0.13526574  0.81606907
   0.37295629  0.63681461  0.31527223
   0.37320001  0.63760096  0.81553012
   0.87268653  0.13599904  0.31576827
   0.87168295  0.13686343  0.81583733
   0.87288596  0.63669151  0.31547402
   0.87250488  0.63651064  0.81563379
   0.12770291  0.36369805  0.18465241
   0.12754847  0.36410439  0.68414226
   0.12316810  0.86178069  0.18312115
   0.12721700  0.86205309  0.68454770
   0.62634324  0.36329021  0.18504090
   0.62761062  0.36293954  0.68499184
   0.62922364  0.86201705  0.18352590
   0.62674111  0.86406093  0.68404234
   0.36326070  0.32078979  0.12668422
   0.36235439  0.32393362  0.63074873
   0.36340960  0.82060605  0.12780839
   0.36218370  0.82192613  0.62665517
   0.86425296  0.32009438  0.12781609
   0.86836471  0.32079564  0.62840415
   0.86339189  0.82001422  0.12695871
   0.86359758  0.81996119  0.62837779
   0.13709724  0.18014384  0.37280072
   0.13519676  0.17978478  0.87081090
   0.13596097  0.67917623  0.37239861
   0.13652887  0.67968436  0.87239713
   0.63711230  0.17964375  0.37289309
   0.63580710  0.17946694  0.87296799
   0.63613324  0.67976580  0.37301456
   0.63558443  0.67955519  0.87219408
   0.29807354  0.46898935  0.34417180
   0.29785057  0.46879663  0.84353389
   0.29546242  0.95995674  0.33957512
   0.29790988  0.96703100  0.84407606
   0.79750560  0.46823642  0.34359591
   0.79820007  0.46773759  0.84384419
   0.80122354  0.96564514  0.34249843
   0.79752051  0.96757516  0.84312441
   0.20046331  0.03089073  0.15462507
   0.20100238  0.03109140  0.65730468
   0.20204421  0.53221357  0.15637278
   0.20277705  0.53285873  0.65622918
   0.70190094  0.03185105  0.15662618
   0.70222825  0.03247135  0.65558189
   0.70202348  0.53175308  0.15680360
   0.70211743  0.53125313  0.65633677
   0.29516655  0.35019757  0.47844422
   0.29447965  0.34972577  0.97685923
   0.29331238  0.85043017  0.47646081
   0.29440010  0.85024736  0.97821915
   0.79508256  0.34956932  0.47873917
   0.79460227  0.34918564  0.97800188
   0.79445529  0.84973316  0.47878330
   0.79351933  0.84968182  0.97743852
   0.20464836  0.15113372  0.02045106
   0.20566268  0.15216958  0.52357094
   0.20538069  0.65026006  0.02209776
   0.20499472  0.65050885  0.52240797
   0.70561897  0.15020386  0.02263568
   0.71060902  0.15138251  0.52263493
   0.70508225  0.65014798  0.02205593
   0.70512984  0.65021374  0.52276415
   0.39256231  0.08815870  0.39815621

 position of ions in cartesian coordinates  (Angst):
   3.59473533  2.65749984  4.96956995
   1.61196441 -1.00682866 11.87201280
   1.81016258 10.15931353  4.97298611
  -0.18397143  6.50700100 11.86731802
  10.93066111  2.64747368  4.97548570
   8.94589505 -1.00648933 11.85543896
   9.13212866 10.14462572  4.98501109
   7.13494387  6.51121412 11.84391627
  -0.06093178  1.23121174  1.89156040
  -2.03626421 -2.43912516  8.79016942
  -1.87188242  8.72835937  1.89174406
  -3.84496368  5.09391156  8.78261459
   7.26155753  1.22171692  1.91276516
   5.29850262 -2.42154068  8.77960714
   5.46796101  8.74074652  1.89798615
   3.46929258  5.08336866  8.78539108
   1.86268679 -5.25239684 12.34201839
   2.03412976  5.94749547  5.46793269
   0.05481731  2.29468188 12.33820412
  11.19588726 -1.59823501  5.45738595
   9.17539583 -5.23694469 12.33707357
   9.36184956  5.93654140  5.46127587
   7.38138524  2.28199628 12.34088580
  -0.29789988  5.45163239  1.41697701
  -2.27801667  1.81407805  8.29390251
  -2.12175514 12.96198141  1.40477753
  -4.09356845  9.29871468  8.30177342
   7.01977995  5.44547853  1.42322141
   5.04075487  1.78679286  8.30208843
   5.22411326 12.96446052  1.41710256
   3.23081030  9.33165965  8.28883052
   3.82757379  5.40724827  1.16241381
   1.83875848  1.75903275  8.06527661
   2.02204014 12.91562781  1.17883322
   0.02806025  9.29185181  8.03546213
  11.15657294  5.38993334  1.17483828
   9.18837686  1.74688291  8.05805235
   9.34396937 12.91337662  1.16482979
   7.36464204  9.25103094  8.06360408
  -0.27203630 -1.52195810  5.71412486
  -2.27884661 -5.16639020 12.56149919
  -2.09519243  5.98534159  5.70810268
  -4.07521646  2.34102474 12.58428754
   7.11374972 -1.53632861  5.71461555
   5.05113356 -5.18620216 12.59199867
   5.22812054  5.98849339  5.71461915
   3.24829040  2.33913248 12.58260799
   3.77175818  2.43251211  1.04711840
   1.75119628 -1.22214133  8.02769685
   1.97564141  9.93352454  1.07397343
  -0.01943556  6.30193089  7.95607908
  11.10586458  2.40381553  1.07986315
   9.18043540 -1.24021515  7.96834838
   9.29998011  9.92663381  1.07181286
   7.31526648  6.27075705  7.95626470
  -0.23094423  1.46184718  5.80632531
  -2.22368774 -2.18535684 12.67335624
  -2.05666968  8.96802692  5.79871920
  -4.02763872  5.32120809 12.68611315
   7.09164936  1.45034328  5.81427784
   5.10087452 -2.20089164 12.68999881
   5.28621020  8.97543890  5.80595268
   3.29082251  5.32614078 12.67450556
   3.61572815 -0.17773748  2.70534827
   1.62427522 -3.85038094  9.63547847
   1.83161753  7.32405742  2.73965407
  -0.15012832  3.69385629  9.62186973
  10.95604075 -0.20568174  2.74614301
   8.97703271 -3.85139141  9.62496029
   9.15733238  7.31533213  2.74192201
   7.17512798  3.65770898  9.62277650
  -0.09175934  4.07024244  4.13899946
  -2.07848993  0.42719124 11.01003547
  -1.91911449 11.55347714  4.11355385
  -3.87894571  7.92844458 11.01642136
   7.22414707  4.06501340  4.14407882
   5.24981875  0.41101283 11.02206088
   5.48584623 11.57519911  4.12293353
   3.44296253  7.93584711 11.00840872
  -1.79043669 -1.98379933  5.83342258
  -3.80212885 -5.61689857 12.70050922
  -3.62190251  5.54382767  5.84206628
  -5.60096624  1.89810352 12.72219277
   5.61390033 -2.04899464  5.87846225
   3.52805472 -5.63965155 12.73100178
   3.70011597  5.55216683  5.85255463
   1.72145104  1.89706241 12.71718803
   5.35566840  5.84566138  1.03243016
   3.37210823  2.17271191  7.92761712
   3.55094672 13.35231271  1.05196670
   1.56020196  9.71962024  7.90852435
  12.68244490  5.83513991  1.03794030
  10.70676955  2.21328655  7.91024745
  10.86719544 13.36295370  1.01907936
   8.89074024  9.69018192  7.92433350
   3.88995593  1.37708423  2.26898227
   1.82225106 -2.25997005  9.27123702
   2.09879369  8.88939099  2.31250630
   0.10318387  5.26568017  9.20365369
  11.22397030  1.36159580  2.32169050
   9.27844043 -2.28858973  9.20588100
   9.42102646  8.88058620  2.30979069
   7.44474663  5.22121439  9.18954381
  -0.34780415  2.50175924  4.56305442
  -2.34691334 -1.13809104 11.43777895
  -2.22113612  9.99791403  4.55033898
  -4.15907990  6.36810487 11.45153855
   6.96706149  2.49883348  4.57806005
   4.97888252 -1.15289331 11.45415832
   5.18849686 10.01751180  4.56156336
   3.17517348  6.36762225 11.43111049
   5.03737235  2.35022016  0.09865061
   3.05290519 -1.33564468  7.12833606
   3.23532438  9.86214509  0.11182649
   1.24080491  6.22137236  6.99480805
  12.36468320  2.31911205  0.11715396
  10.43610656 -1.33824820  7.00411282
  10.55950314  9.84555623  0.11134551
   8.57089532  6.20203365  6.98951718
  -1.49357458  1.54600870  6.76265756
  -3.47719588 -2.11118537 13.64349455
  -3.30702610  9.03606488  6.77186614
  -5.29010213  5.38705214 13.64297991
   5.82897459  1.51943644  6.77219723
   3.84445770 -2.12245892 13.65469820
   4.01810444  9.06658476  6.75590366
   2.02899222  5.41154447 13.63318758
   4.84889907 -1.07239826  2.12541098
   2.86353789 -4.67823005  8.97025767
   3.05750959  6.45399589  2.11021505
   1.08660230  2.83949274  8.99129444
  12.18021067 -1.07945670  2.12012108
  10.19871384 -4.74180146  9.01714307
  10.38367645  6.43811620  2.12111899
   8.40439981  2.77906726  9.01124446
  -1.32507243  4.93562751  4.76150927
  -3.30771687  1.29748464 11.63124989
  -3.08359508 12.47614013  4.77432427
  -5.10087682  8.82182876 11.62174661
   5.99529448  4.93698420  4.76716034
   4.02446187  1.29293829 11.63745586
   4.29660043 12.49028856  4.74536784
   2.22022000  8.80778350 11.63996238
   3.68370359 -0.15912472  4.30658568
   1.73484982 -3.92503947 11.22725479
   1.91914844  7.27336840  4.33742905
  -0.06552911  3.63228839 11.21984006
  11.04231822 -0.26079578  4.34425344
   9.03983539 -3.89932365 11.22406663
   9.24305156  7.27004395  4.34020518
   7.25309336  3.61513666 11.22126642
  -0.17186376  4.12042697  2.54039724
  -2.15795782  0.47924109  9.41224186
  -2.02618061 11.62105659  2.51933066
  -3.95789706  7.96371486  9.41781983
   7.13343437  4.11145776  2.54574206
   5.16906743  0.45552212  9.42393016
   5.38536997 11.62165517  2.52489908
   3.35519590  7.99759599  9.41086718
   3.66380194  3.89852060  1.74288684
   1.63867706  0.26509277  8.67766835
   1.86132140 11.40582783  1.75835289
  -0.14120887  7.78307718  8.62135029
  11.00164265  3.87979908  1.75845871
   9.07263005  0.23502868  8.64541220
   9.19185673 11.40313314  1.74666324
   7.20503681  7.74095257  8.64504955
  -0.11983999 -0.01346325  5.12889024
  -2.12288522 -3.65535370 11.98037803
  -1.93226819  7.49320208  5.12335815
  -3.91016490  3.84983240 12.00220089
   7.20710631 -0.02165746  5.13016098
   5.20393148 -3.67588395 12.01005461
   5.39097867  7.49756950  5.13183221
   3.40256071  3.84937287 11.99940741
   1.31183659  4.53882838  4.73502140
  -0.67259665  0.88956751 11.60510836
  -0.47650371 11.95485283  4.67178158
  -2.46838238  8.37733842 11.61256735
   8.63380446  4.53171216  4.72709846
   6.66039767  0.87137742 11.60937732
   6.90110108 12.01904073  4.71199970
   4.85302118  8.39246974 11.59947479
   2.21197063 -0.66458850  2.12728935
   0.22411839 -4.33215870  9.04301781
   0.42256877  6.86081929  2.15133396
  -1.55284093  3.22054782  9.02822147
   9.54692302 -0.66476082  2.15482011
   7.56923621 -4.29882914  9.01931619
   7.74750479  6.85074927  2.15726106
   5.76814228  3.19561963  9.02970157
   1.16420444  1.77214615  6.58230457
  -0.82226175 -1.87439540 13.43936181
  -0.65678842  9.30840527  6.55501733
  -2.63156525  5.64179597 13.45807126
   8.48935716  1.76054559  6.58636250
   6.50223620 -1.89086090 13.45508214
   6.67853994  9.28096583  6.58696953
   4.68595712  5.63899235 13.44733160
   2.37270982  2.12319632  0.28136005
   0.38706471 -1.53503027  7.20314561
   0.57918787  9.61631398  0.30401497
  -1.41298652  5.96676876  7.18714581
   9.70689961  2.09326220  0.31141555
   7.79137210 -1.54003044  7.19026828
   7.90067636  9.61493416  0.30343942
   5.91393348  5.95973046  7.19204602
   3.85354669 -1.58175007  5.47772417



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


 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         1766
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   517297. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      19249. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      4.5576: real time      4.5758
 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    1124.9999983 magnetization       4.9999984
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          799 (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      0.0107: real time      0.0110


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




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


    POTLOK:  cpu time      0.2100: real time      0.2110
    SETDIJ:  cpu time      0.0990: real time      0.0994
    TRIAL :  cpu time     94.9419: real time     95.5358
    CORREC:  cpu time     87.6808: real time     88.1956
    CHARGE:  cpu time      0.2041: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    183.1533: real time    184.2652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2096614E+04  (-0.1052731E-01)
 number of electron    1124.9999985 magnetization       4.9999984
 augmentation part      142.0837357 magnetization       3.6257229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.73190367
  -Hartree energ DENC   =    -27113.38923355
  -exchange      EXHF   =      4805.08499034
  -V(xc)+E(xc)   XCENC  =      1969.54428078
  PAW double counting   =    318568.79130236  -317691.49615538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10838.19537858
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.61437860 eV

  energy without entropy =    -2096.61437860  energy(sigma->0) =    -2096.61437860
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2182: real time      0.2193
    SETDIJ:  cpu time      0.0992: real time      0.0997
    TRIAL :  cpu time     94.8211: real time     95.3990
    CORREC:  cpu time     86.6638: real time     87.2176
    CHARGE:  cpu time      0.2036: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    182.0072: real time    183.1537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051036E-01  (-0.1909181E-02)
 number of electron    1124.9999985 magnetization       4.9999984
 augmentation part      142.0836952 magnetization       3.6257645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.73190367
  -Hartree energ DENC   =    -27113.59694029
  -exchange      EXHF   =      4805.08561908
  -V(xc)+E(xc)   XCENC  =      1969.54527179
  PAW double counting   =    318573.92841162  -317696.63195594
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10838.00111064
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.62488896 eV

  energy without entropy =    -2096.62488896  energy(sigma->0) =    -2096.62488896
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2113: real time      0.2123
    SETDIJ:  cpu time      0.0999: real time      0.1003
    TRIAL :  cpu time     94.6048: real time     95.1983
    CORREC:  cpu time     88.6772: real time     89.2061
    CHARGE:  cpu time      0.2019: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    183.7962: real time    184.9318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1909107E-02  (-0.3193368E-03)
 number of electron    1124.9999985 magnetization       4.9999984
 augmentation part      142.0836772 magnetization       3.6257409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.73190367
  -Hartree energ DENC   =    -27113.57459026
  -exchange      EXHF   =      4805.08613179
  -V(xc)+E(xc)   XCENC  =      1969.54518704
  PAW double counting   =    318578.01018975  -317700.71446552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10838.02506628
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.62679807 eV

  energy without entropy =    -2096.62679807  energy(sigma->0) =    -2096.62679807
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2106: real time      0.2117
    SETDIJ:  cpu time      0.0996: real time      0.1000
    TRIAL :  cpu time     96.9206: real time     97.4901
    CORREC:  cpu time     86.8630: real time     87.3203
    CHARGE:  cpu time      0.2011: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    184.2961: real time    185.3372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3193523E-03  (-0.6927468E-04)
 number of electron    1124.9999985 magnetization       4.9999984
 augmentation part      142.0837232 magnetization       3.6257344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.73190367
  -Hartree energ DENC   =    -27113.55633636
  -exchange      EXHF   =      4805.08631832
  -V(xc)+E(xc)   XCENC  =      1969.54502915
  PAW double counting   =    318578.09441591  -317700.79763237
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10838.04472749
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.62711742 eV

  energy without entropy =    -2096.62711742  energy(sigma->0) =    -2096.62711742
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2110: real time      0.2120
    SETDIJ:  cpu time      0.0993: real time      0.0999
    TRIAL :  cpu time     94.6568: real time     95.2299
    CORREC:  cpu time     87.6447: real time     88.1433
    CHARGE:  cpu time      0.2015: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    182.8236: real time    183.9002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6927658E-04  (-0.1677355E-04)
 number of electron    1124.9999985 magnetization       4.9999984
 augmentation part      142.0837200 magnetization       3.6257304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.73190367
  -Hartree energ DENC   =    -27113.56831861
  -exchange      EXHF   =      4805.08764599
  -V(xc)+E(xc)   XCENC  =      1969.54556568
  PAW double counting   =    318576.66003847  -317699.36329018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10838.03464346
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.62718670 eV

  energy without entropy =    -2096.62718670  energy(sigma->0) =    -2096.62718670
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2108: real time      0.2117
    SETDIJ:  cpu time      0.0991: real time      0.0994
    TRIAL :  cpu time     94.7284: real time     95.3008
    CORREC:  cpu time     86.7122: real time     87.2099
    CHARGE:  cpu time      0.1989: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time    181.9505: real time    183.0248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1677445E-04  (-0.4314166E-05)
 number of electron    1124.9999985 magnetization       4.9999984
 augmentation part      142.0837045 magnetization       3.6257314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.73190367
  -Hartree energ DENC   =    -27113.57044131
  -exchange      EXHF   =      4805.08775241
  -V(xc)+E(xc)   XCENC  =      1969.54558633
  PAW double counting   =    318575.34953326  -317698.05280921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10838.03264036
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.62720347 eV

  energy without entropy =    -2096.62720347  energy(sigma->0) =    -2096.62720347
  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      0.0992: real time      0.0997
    TRIAL :  cpu time     94.6839: real time     95.2465
    CORREC:  cpu time     87.5458: real time     88.0442
    CHARGE:  cpu time      0.1996: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time    182.7402: real time    183.8111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4314935E-05  (-0.1245878E-05)
 number of electron    1124.9999985 magnetization       4.9999984
 augmentation part      142.0837037 magnetization       3.6257332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.73190367
  -Hartree energ DENC   =    -27113.56904580
  -exchange      EXHF   =      4805.08758015
  -V(xc)+E(xc)   XCENC  =      1969.54549038
  PAW double counting   =    318574.69956934  -317697.40277251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10838.03384477
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.62720779 eV

  energy without entropy =    -2096.62720779  energy(sigma->0) =    -2096.62720779
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2100: real time      0.2110
    SETDIJ:  cpu time      0.0989: real time      0.0993
    TRIAL :  cpu time     94.4851: real time     95.0831
    CORREC:  cpu time     86.6448: real time     87.1638
    CHARGE:  cpu time      0.2008: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    181.6406: real time    182.7619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1246054E-05  (-0.3670651E-06)
 number of electron    1124.9999985 magnetization       4.9999984
 augmentation part      142.0837048 magnetization       3.6257334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.73190367
  -Hartree energ DENC   =    -27113.56964467
  -exchange      EXHF   =      4805.08763685
  -V(xc)+E(xc)   XCENC  =      1969.54551146
  PAW double counting   =    318574.46711868  -317697.17033842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10838.03330834
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.62720903 eV

  energy without entropy =    -2096.62720903  energy(sigma->0) =    -2096.62720903
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2100: real time      0.2112
    SETDIJ:  cpu time      0.0994: real time      0.0998
    TRIAL :  cpu time     94.6699: real time     95.2515
    CORREC:  cpu time     87.6481: real time     88.1729
    CHARGE:  cpu time      0.2007: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time    182.8292: real time    183.9609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3670129E-06  (-0.1323621E-06)
 number of electron    1124.9999985 magnetization       4.9999984
 augmentation part      142.0837033 magnetization       3.6257331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.73190367
  -Hartree energ DENC   =    -27113.56971952
  -exchange      EXHF   =      4805.08766069
  -V(xc)+E(xc)   XCENC  =      1969.54552001
  PAW double counting   =    318574.36511062  -317697.06833234
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10838.03326428
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.62720940 eV

  energy without entropy =    -2096.62720940  energy(sigma->0) =    -2096.62720940
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9700


 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  -5.2267       2  -5.1932       3  -5.1620       4  -5.2136       5  -5.2405
       6  -5.2333       7  -5.1988       8  -5.2355       9  -5.2456      10  -5.2147
      11  -5.2324      12  -5.2150      13  -5.2505      14  -5.1685      15  -5.2283
      16  -5.2441      17 -70.7454      18 -70.8078      19 -70.8058      20 -70.7887
      21 -70.8007      22 -70.8007      23 -70.7907      24 -70.8159      25 -70.7951
      26 -70.8064      27 -70.7805      28 -70.8071      29 -70.7921      30 -70.8242
      31 -70.8287      32 -82.0528      33 -82.0586      34 -82.0719      35 -82.0705
      36 -82.0596      37 -82.0557      38 -82.0408      39 -82.0385      40 -82.0463
      41 -82.0499      42 -82.0475      43 -82.0396      44 -81.9673      45 -82.0516
      46 -82.0563      47 -82.0521      48 -81.9990      49 -81.9964      50 -82.0392
      51 -82.0475      52 -82.0528      53 -82.0154      54 -82.0353      55 -82.0384
      56 -82.0390      57 -82.0511      58 -82.0475      59 -82.0370      60 -82.0492
      61 -82.0362      62 -82.0472      63 -82.0457      64 -81.6967      65 -81.6777
      66 -81.7034      67 -81.7080      68 -81.7024      69 -81.7048      70 -81.7067
      71 -81.6990      72 -81.7059      73 -81.6848      74 -81.7068      75 -81.7043
      76 -81.7131      77 -81.6997      78 -81.6910      79 -81.7035      80 -63.4476
      81 -63.4767      82 -63.4749      83 -63.4744      84 -63.4768      85 -63.4829
      86 -63.4793      87 -63.4734      88 -63.4834      89 -63.4753      90 -63.4916
      91 -63.4694      92 -63.4833      93 -63.4740      94 -63.4727      95 -63.4645
      96 -64.2929      97 -64.2940      98 -64.2999      99 -64.3046     100 -64.3094
     101 -64.3066     102 -64.3007     103 -64.3040     104 -64.3036     105 -64.2978
     106 -64.3281     107 -64.3019     108 -64.3098     109 -64.2981     110 -64.3112
     111 -64.3075     112 -63.3720     113 -63.4373     114 -63.3838     115 -63.3840
     116 -63.3979     117 -63.3898     118 -63.3765     119 -63.3866     120 -63.3822
     121 -63.3958     122 -63.3853     123 -63.3810     124 -63.3850     125 -63.3772
     126 -63.3849     127 -63.3897     128 -64.2273     129 -64.1959     130 -64.1991
     131 -64.1994     132 -64.1858     133 -64.1857     134 -64.1977     135 -64.1929
     136 -64.1963     137 -64.1803     138 -64.2253     139 -64.1976     140 -64.2003
     141 -64.1905     142 -64.1711     143 -64.1895     144 -63.2920     145 -63.1283
     146 -63.1631     147 -63.1687     148 -63.1637     149 -63.1546     150 -63.1615
     151 -63.1565     152 -63.1692     153 -63.1465     154 -63.1985     155 -63.1597
     156 -63.1691     157 -63.1500     158 -63.1710     159 -63.1599     160 -64.1938
     161 -64.2134     162 -64.1955     163 -64.1869     164 -64.2002     165 -64.1990
     166 -64.1821     167 -64.1893     168 -64.1942     169 -64.1965     170 -64.1902
     171 -64.1887     172 -64.1929     173 -64.1879     174 -64.1940     175 -64.1955
     176 -63.1557     177 -63.1398     178 -63.2848     179 -63.1611     180 -63.1571
     181 -63.1511     182 -63.1521     183 -63.1522     184 -63.1969     185 -63.1483
     186 -63.1573     187 -63.1562     188 -63.1530     189 -63.1574     190 -63.1528
     191 -63.1480     192 -64.2771     193 -64.2865     194 -64.2686     195 -64.2866
     196 -64.2840     197 -64.2714     198 -64.2713     199 -64.2706     200 -64.2741
     201 -64.2972     202 -64.2720     203 -64.2668     204 -64.2797     205 -64.2477
     206 -64.2699     207 -64.2762     208 -41.9925



 E-fermi :  -1.5579     XC(G=0):  -6.3603     alpha+bet : -9.1582

 Fermi energy:        -1.5578901994

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7387      1.00000
      2     -23.7125      1.00000
      3     -23.7065      1.00000
      4     -23.7026      1.00000
      5     -23.5844      1.00000
      6     -23.5802      1.00000
      7     -23.5674      1.00000
      8     -23.5648      1.00000
      9     -23.3327      1.00000
     10     -23.2830      1.00000
     11     -23.2963      1.00000
     12     -23.3061      1.00000
     13     -23.2767      1.00000
     14     -23.2604      1.00000
     15     -23.2468      1.00000
     16     -23.2299      1.00000
     17     -23.0440      1.00000
     18     -23.0226      1.00000
     19     -22.9825      1.00000
     20     -22.9922      1.00000
     21     -23.0075      1.00000
     22     -22.9863      1.00000
     23     -22.9581      1.00000
     24     -22.9669      1.00000
     25     -22.9697      1.00000
     26     -22.9644      1.00000
     27     -22.9383      1.00000
     28     -22.9427      1.00000
     29     -22.6020      1.00000
     30     -22.5718      1.00000
     31     -22.5554      1.00000
     32     -22.5387      1.00000
     33     -22.4335      1.00000
     34     -22.3697      1.00000
     35     -22.3425      1.00000
     36     -22.3433      1.00000
     37     -22.3528      1.00000
     38     -22.3258      1.00000
     39     -22.3026      1.00000
     40     -22.2986      1.00000
     41     -22.3116      1.00000
     42     -22.2885      1.00000
     43     -22.2789      1.00000
     44     -22.2654      1.00000
     45     -21.8292      1.00000
     46     -21.8183      1.00000
     47     -21.8459      1.00000
     48     -21.8442      1.00000
     49     -21.8338      1.00000
     50     -21.8195      1.00000
     51     -21.8326      1.00000
     52     -21.8511      1.00000
     53     -21.8298      1.00000
     54     -21.8322      1.00000
     55     -21.8387      1.00000
     56     -21.8358      1.00000
     57     -21.8130      1.00000
     58     -21.8259      1.00000
     59     -21.8254      1.00000
     60     -21.8072      1.00000
     61     -21.8299      1.00000
     62     -21.8157      1.00000
     63     -21.8204      1.00000
     64     -21.8035      1.00000
     65     -21.7267      1.00000
     66     -21.5402      1.00000
     67     -21.5110      1.00000
     68     -21.4851      1.00000
     69     -21.4905      1.00000
     70     -21.4723      1.00000
     71     -21.4055      1.00000
     72     -21.4154      1.00000
     73     -21.3973      1.00000
     74     -21.3774      1.00000
     75     -21.3732      1.00000
     76     -21.3564      1.00000
     77     -21.3545      1.00000
     78     -21.3626      1.00000
     79     -21.3475      1.00000
     80     -21.2863      1.00000
     81     -21.2643      1.00000
     82     -21.2102      1.00000
     83     -21.1630      1.00000
     84     -21.1251      1.00000
     85     -21.1384      1.00000
     86     -21.1166      1.00000
     87     -21.1211      1.00000
     88     -21.0649      1.00000
     89     -21.0900      1.00000
     90     -21.0865      1.00000
     91     -21.0156      1.00000
     92     -21.0475      1.00000
     93     -21.0562      1.00000
     94     -21.0026      1.00000
     95     -21.0317      1.00000
     96     -21.0095      1.00000
     97     -20.9757      1.00000
     98     -20.9913      1.00000
     99     -20.9908      1.00000
    100     -20.9872      1.00000
    101     -20.9557      1.00000
    102     -20.9509      1.00000
    103     -20.9488      1.00000
    104     -20.9597      1.00000
    105     -20.9653      1.00000
    106     -20.9431      1.00000
    107     -20.9245      1.00000
    108     -20.9050      1.00000
    109     -20.9129      1.00000
    110     -20.9688      1.00000
    111     -20.7633      1.00000
    112     -20.9031      1.00000
    113     -20.8158      1.00000
    114     -20.7554      1.00000
    115     -20.7680      1.00000
    116     -20.7519      1.00000
    117     -20.7435      1.00000
    118     -20.7469      1.00000
    119     -20.7387      1.00000
    120     -20.6920      1.00000
    121     -20.5735      1.00000
    122     -20.5830      1.00000
    123     -20.5722      1.00000
    124     -20.5845      1.00000
    125     -20.5798      1.00000
    126     -20.5818      1.00000
    127     -20.5756      1.00000
    128     -20.9477      1.00000
    129     -13.4671      1.00000
    130     -13.5244      1.00000
    131     -13.5257      1.00000
    132     -13.4906      1.00000
    133     -13.4962      1.00000
    134     -13.5087      1.00000
    135     -13.4419      1.00000
    136     -13.4289      1.00000
    137     -13.4742      1.00000
    138     -13.5032      1.00000
    139     -13.4997      1.00000
    140     -13.4958      1.00000
    141     -13.5052      1.00000
    142     -13.5126      1.00000
    143     -13.4836      1.00000
    144     -13.4365      1.00000
    145     -13.4817      1.00000
    146     -13.3689      1.00000
    147     -13.5158      1.00000
    148     -13.4789      1.00000
    149     -13.4840      1.00000
    150     -13.4792      1.00000
    151     -13.5317      1.00000
    152     -13.5143      1.00000
    153     -13.4479      1.00000
    154     -13.4525      1.00000
    155     -13.4448      1.00000
    156     -13.4691      1.00000
    157     -13.4331      1.00000
    158     -13.4174      1.00000
    159     -13.4526      1.00000
    160     -13.4506      1.00000
    161     -13.4277      1.00000
    162     -13.5173      1.00000
    163     -13.4211      1.00000
    164     -13.4408      1.00000
    165     -13.4895      1.00000
    166     -13.3786      1.00000
    167     -13.4925      1.00000
    168     -13.3999      1.00000
    169     -13.4193      1.00000
    170     -13.4486      1.00000
    171     -13.4991      1.00000
    172     -13.4322      1.00000
    173     -13.4508      1.00000
    174     -13.4165      1.00000
    175     -13.4693      1.00000
    176     -13.4015      1.00000
    177     -11.5535      1.00000
    178     -11.4444      1.00000
    179     -11.3807      1.00000
    180     -11.3449      1.00000
    181     -10.9562      1.00000
    182     -10.9508      1.00000
    183     -10.8465      1.00000
    184     -10.8247      1.00000
    185     -10.7861      1.00000
    186     -10.7224      1.00000
    187     -10.7264      1.00000
    188     -10.6841      1.00000
    189     -10.6746      1.00000
    190     -10.6069      1.00000
    191     -10.5123      1.00000
    192     -10.5649      1.00000
    193     -10.1764      1.00000
    194     -10.1467      1.00000
    195     -10.0972      1.00000
    196     -10.0802      1.00000
    197     -10.0411      1.00000
    198      -9.9993      1.00000
    199      -9.9524      1.00000
    200      -9.9202      1.00000
    201      -9.8919      1.00000
    202      -9.8296      1.00000
    203      -9.7784      1.00000
    204      -9.7967      1.00000
    205      -9.2448      1.00000
    206      -9.1707      1.00000
    207      -9.1408      1.00000
    208      -9.0547      1.00000
    209      -8.9953      1.00000
    210      -8.9147      1.00000
    211      -8.8802      1.00000
    212      -8.8966      1.00000
    213      -8.8589      1.00000
    214      -8.8429      1.00000
    215      -8.8041      1.00000
    216      -8.7701      1.00000
    217      -8.6804      1.00000
    218      -8.5846      1.00000
    219      -8.6425      1.00000
    220      -8.5483      1.00000
    221      -8.3367      1.00000
    222      -8.4282      1.00000
    223      -8.3724      1.00000
    224      -8.3671      1.00000
    225      -8.4071      1.00000
    226      -8.1636      1.00000
    227      -8.1795      1.00000
    228      -8.0749      1.00000
    229      -8.0121      1.00000
    230      -7.9825      1.00000
    231      -7.9792      1.00000
    232      -7.9698      1.00000
    233      -7.9589      1.00000
    234      -7.9443      1.00000
    235      -7.9313      1.00000
    236      -7.9324      1.00000
    237      -7.9039      1.00000
    238      -7.8633      1.00000
    239      -7.8448      1.00000
    240      -7.8133      1.00000
    241      -7.8322      1.00000
    242      -7.7994      1.00000
    243      -7.7758      1.00000
    244      -7.7427      1.00000
    245      -7.7149      1.00000
    246      -7.6912      1.00000
    247      -7.7040      1.00000
    248      -7.6355      1.00000
    249      -7.5842      1.00000
    250      -7.5576      1.00000
    251      -7.5457      1.00000
    252      -7.5299      1.00000
    253      -7.4978      1.00000
    254      -7.4777      1.00000
    255      -7.4446      1.00000
    256      -7.4023      1.00000
    257      -7.3775      1.00000
    258      -7.4098      1.00000
    259      -7.3624      1.00000
    260      -7.3261      1.00000
    261      -7.0917      1.00000
    262      -6.8089      1.00000
    263      -6.8269      1.00000
    264      -6.8204      1.00000
    265      -6.7900      1.00000
    266      -6.7966      1.00000
    267      -6.7685      1.00000
    268      -6.7468      1.00000
    269      -6.7631      1.00000
    270      -6.7396      1.00000
    271      -6.6621      1.00000
    272      -6.6877      1.00000
    273      -6.7571      1.00000
    274      -6.6306      1.00000
    275      -6.6096      1.00000
    276      -6.5965      1.00000
    277      -6.5928      1.00000
    278      -6.5715      1.00000
    279      -6.5062      1.00000
    280      -6.4529      1.00000
    281      -6.5466      1.00000
    282      -6.4222      1.00000
    283      -6.4427      1.00000
    284      -6.4329      1.00000
    285      -6.4164      1.00000
    286      -6.3841      1.00000
    287      -6.3886      1.00000
    288      -6.3671      1.00000
    289      -6.3153      1.00000
    290      -6.2965      1.00000
    291      -6.3084      1.00000
    292      -6.2597      1.00000
    293      -6.2682      1.00000
    294      -6.2521      1.00000
    295      -6.2320      1.00000
    296      -6.1693      1.00000
    297      -6.1759      1.00000
    298      -6.1986      1.00000
    299      -6.1496      1.00000
    300      -6.1417      1.00000
    301      -6.1053      1.00000
    302      -6.1181      1.00000
    303      -6.0990      1.00000
    304      -6.0676      1.00000
    305      -6.0033      1.00000
    306      -6.0414      1.00000
    307      -5.9161      1.00000
    308      -5.9354      1.00000
    309      -5.8722      1.00000
    310      -5.7433      1.00000
    311      -5.8304      1.00000
    312      -5.7791      1.00000
    313      -5.8100      1.00000
    314      -5.7710      1.00000
    315      -5.7243      1.00000
    316      -5.5959      1.00000
    317      -5.5601      1.00000
    318      -5.4818      1.00000
    319      -5.5194      1.00000
    320      -5.4429      1.00000
    321      -5.3745      1.00000
    322      -5.4121      1.00000
    323      -5.3887      1.00000
    324      -5.3816      1.00000
    325      -5.3363      1.00000
    326      -5.3500      1.00000
    327      -5.3265      1.00000
    328      -5.2965      1.00000
    329      -5.3118      1.00000
    330      -5.2724      1.00000
    331      -5.2181      1.00000
    332      -5.1421      1.00000
    333      -5.1717      1.00000
    334      -5.1784      1.00000
    335      -5.1061      1.00000
    336      -5.0860      1.00000
    337      -5.0578      1.00000
    338      -5.0107      1.00000
    339      -4.9969      1.00000
    340      -4.9808      1.00000
    341      -4.9714      1.00000
    342      -4.9682      1.00000
    343      -4.9523      1.00000
    344      -4.9450      1.00000
    345      -4.9324      1.00000
    346      -4.9195      1.00000
    347      -4.9252      1.00000
    348      -4.9062      1.00000
    349      -4.8543      1.00000
    350      -4.8437      1.00000
    351      -4.8242      1.00000
    352      -4.8024      1.00000
    353      -4.7847      1.00000
    354      -4.7809      1.00000
    355      -4.7668      1.00000
    356      -4.7637      1.00000
    357      -4.7525      1.00000
    358      -4.7419      1.00000
    359      -4.7444      1.00000
    360      -4.7322      1.00000
    361      -4.7006      1.00000
    362      -4.6865      1.00000
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    364      -4.6412      1.00000
    365      -4.6449      1.00000
    366      -4.6177      1.00000
    367      -4.6085      1.00000
    368      -4.5935      1.00000
    369      -4.5772      1.00000
    370      -4.5813      1.00000
    371      -4.5639      1.00000
    372      -4.5440      1.00000
    373      -4.5180      1.00000
    374      -4.4859      1.00000
    375      -4.4818      1.00000
    376      -4.4712      1.00000
    377      -4.4650      1.00000
    378      -4.4498      1.00000
    379      -4.4339      1.00000
    380      -4.4588      1.00000
    381      -4.4404      1.00000
    382      -4.4248      1.00000
    383      -4.4149      1.00000
    384      -4.4083      1.00000
    385      -4.3916      1.00000
    386      -4.3620      1.00000
    387      -4.3761      1.00000
    388      -4.3531      1.00000
    389      -4.3420      1.00000
    390      -4.3246      1.00000
    391      -4.3106      1.00000
    392      -4.2868      1.00000
    393      -4.2580      1.00000
    394      -4.2358      1.00000
    395      -4.1984      1.00000
    396      -4.2399      1.00000
    397      -4.1616      1.00000
    398      -4.1658      1.00000
    399      -4.1473      1.00000
    400      -4.1425      1.00000
    401      -4.1556      1.00000
    402      -4.1262      1.00000
    403      -4.1314      1.00000
    404      -4.1142      1.00000
    405      -4.0959      1.00000
    406      -4.0362      1.00000
    407      -4.0300      1.00000
    408      -4.0176      1.00000
    409      -3.9933      1.00000
    410      -3.9764      1.00000
    411      -3.9661      1.00000
    412      -3.9289      1.00000
    413      -3.9153      1.00000
    414      -3.8989      1.00000
    415      -3.9092      1.00000
    416      -3.9180      1.00000
    417      -3.8777      1.00000
    418      -3.8697      1.00000
    419      -3.8463      1.00000
    420      -3.8319      1.00000
    421      -3.7905      1.00000
    422      -3.7786      1.00000
    423      -3.7630      1.00000
    424      -3.7275      1.00000
    425      -3.7178      1.00000
    426      -3.6770      1.00000
    427      -3.6965      1.00000
    428      -3.6900      1.00000
    429      -3.6395      1.00000
    430      -3.6449      1.00000
    431      -3.6128      1.00000
    432      -3.6269      1.00000
    433      -3.6021      1.00000
    434      -3.6048      1.00000
    435      -3.5784      1.00000
    436      -3.5618      1.00000
    437      -3.5455      1.00000
    438      -3.5377      1.00000
    439      -3.5404      1.00000
    440      -3.5201      1.00000
    441      -3.5165      1.00000
    442      -3.5027      1.00000
    443      -3.4917      1.00000
    444      -3.4668      1.00000
    445      -3.4703      1.00000
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    731      11.7964      0.00000
    732      11.8059      0.00000
    733      11.8318      0.00000
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    736      11.8576      0.00000
    737      11.8500      0.00000
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    745      11.9839      0.00000
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    750      12.0282      0.00000
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    767      12.2649      0.00000
    768      12.3105      0.00000
 Fermi energy:        -1.5578901994

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7361      1.00000
      2     -23.7097      1.00000
      3     -23.7026      1.00000
      4     -23.7012      1.00000
      5     -23.5839      1.00000
      6     -23.5763      1.00000
      7     -23.5625      1.00000
      8     -23.5655      1.00000
      9     -23.3287      1.00000
     10     -23.3030      1.00000
     11     -23.2911      1.00000
     12     -23.2726      1.00000
     13     -23.2811      1.00000
     14     -23.2564      1.00000
     15     -23.2440      1.00000
     16     -23.2272      1.00000
     17     -23.0382      1.00000
     18     -23.0195      1.00000
     19     -23.0007      1.00000
     20     -22.9650      1.00000
     21     -22.9798      1.00000
     22     -22.9910      1.00000
     23     -22.9678      1.00000
     24     -22.9534      1.00000
     25     -22.9854      1.00000
     26     -22.9623      1.00000
     27     -22.9401      1.00000
     28     -22.9352      1.00000
     29     -22.5961      1.00000
     30     -22.5677      1.00000
     31     -22.5480      1.00000
     32     -22.5368      1.00000
     33     -22.4288      1.00000
     34     -22.3661      1.00000
     35     -22.3465      1.00000
     36     -22.3419      1.00000
     37     -22.3378      1.00000
     38     -22.3221      1.00000
     39     -22.3079      1.00000
     40     -22.2985      1.00000
     41     -22.2963      1.00000
     42     -22.2754      1.00000
     43     -22.2851      1.00000
     44     -22.2627      1.00000
     45     -21.8181      1.00000
     46     -21.8376      1.00000
     47     -21.8352      1.00000
     48     -21.8251      1.00000
     49     -21.8285      1.00000
     50     -21.8443      1.00000
     51     -21.8483      1.00000
     52     -21.8257      1.00000
     53     -21.8330      1.00000
     54     -21.8321      1.00000
     55     -21.8150      1.00000
     56     -21.8299      1.00000
     57     -21.8294      1.00000
     58     -21.8192      1.00000
     59     -21.8199      1.00000
     60     -21.8322      1.00000
     61     -21.8410      1.00000
     62     -21.8065      1.00000
     63     -21.8034      1.00000
     64     -21.8124      1.00000
     65     -21.7188      1.00000
     66     -21.5345      1.00000
     67     -21.5079      1.00000
     68     -21.4869      1.00000
     69     -21.4807      1.00000
     70     -21.4647      1.00000
     71     -21.4039      1.00000
     72     -21.4133      1.00000
     73     -21.3941      1.00000
     74     -21.3619      1.00000
     75     -21.3711      1.00000
     76     -21.3763      1.00000
     77     -21.3560      1.00000
     78     -21.3472      1.00000
     79     -21.3538      1.00000
     80     -21.2496      1.00000
     81     -21.2062      1.00000
     82     -21.1433      1.00000
     83     -21.1239      1.00000
     84     -21.1193      1.00000
     85     -21.0956      1.00000
     86     -21.0808      1.00000
     87     -21.0717      1.00000
     88     -21.0667      1.00000
     89     -21.0631      1.00000
     90     -21.0501      1.00000
     91     -21.0170      1.00000
     92     -21.0198      1.00000
     93     -20.9987      1.00000
     94     -21.0134      1.00000
     95     -20.9877      1.00000
     96     -20.9956      1.00000
     97     -20.9834      1.00000
     98     -20.9700      1.00000
     99     -20.9553      1.00000
    100     -20.9525      1.00000
    101     -20.9709      1.00000
    102     -20.9484      1.00000
    103     -20.9617      1.00000
    104     -20.9379      1.00000
    105     -20.9217      1.00000
    106     -20.9433      1.00000
    107     -20.8759      1.00000
    108     -20.8928      1.00000
    109     -20.9086      1.00000
    110     -20.9040      1.00000
    111     -20.7684      1.00000
    112     -20.7613      1.00000
    113     -20.7555      1.00000
    114     -20.7389      1.00000
    115     -20.7521      1.00000
    116     -20.7434      1.00000
    117     -20.7468      1.00000
    118     -20.7265      1.00000
    119     -20.5829      1.00000
    120     -20.5756      1.00000
    121     -20.5844      1.00000
    122     -20.5818      1.00000
    123     -20.5579      1.00000
    124     -20.5722      1.00000
    125     -20.5735      1.00000
    126     -20.9475      1.00000
    127     -20.5798      1.00000
    128     -20.4414      1.00000
    129     -13.4836      1.00000
    130     -13.4671      1.00000
    131     -13.4991      1.00000
    132     -13.5244      1.00000
    133     -13.4997      1.00000
    134     -13.4693      1.00000
    135     -13.5173      1.00000
    136     -13.5317      1.00000
    137     -13.5032      1.00000
    138     -13.5126      1.00000
    139     -13.4925      1.00000
    140     -13.4786      1.00000
    141     -13.5045      1.00000
    142     -13.5087      1.00000
    143     -13.5158      1.00000
    144     -13.4505      1.00000
    145     -13.4962      1.00000
    146     -13.4507      1.00000
    147     -13.4193      1.00000
    148     -13.4419      1.00000
    149     -13.4742      1.00000
    150     -13.4322      1.00000
    151     -13.3683      1.00000
    152     -13.4958      1.00000
    153     -13.5143      1.00000
    154     -13.3999      1.00000
    155     -13.4331      1.00000
    156     -13.4895      1.00000
    157     -13.4792      1.00000
    158     -13.4407      1.00000
    159     -13.4448      1.00000
    160     -13.4485      1.00000
    161     -13.4526      1.00000
    162     -13.4906      1.00000
    163     -13.4260      1.00000
    164     -13.4364      1.00000
    165     -13.4817      1.00000
    166     -13.4173      1.00000
    167     -13.4211      1.00000
    168     -13.4840      1.00000
    169     -13.3780      1.00000
    170     -13.4478      1.00000
    171     -13.4164      1.00000
    172     -13.4690      1.00000
    173     -13.4525      1.00000
    174     -13.4015      1.00000
    175     -13.4284      1.00000
    176     -13.5257      1.00000
    177     -11.5494      1.00000
    178     -11.4374      1.00000
    179     -11.3705      1.00000
    180     -11.3339      1.00000
    181     -10.9534      1.00000
    182     -10.9424      1.00000
    183     -10.8230      1.00000
    184     -10.8248      1.00000
    185     -10.7802      1.00000
    186     -10.7075      1.00000
    187     -10.7128      1.00000
    188     -10.6628      1.00000
    189     -10.6724      1.00000
    190     -10.5947      1.00000
    191     -10.5511      1.00000
    192     -10.4937      1.00000
    193     -10.1511      1.00000
    194     -10.1248      1.00000
    195     -10.0806      1.00000
    196     -10.0579      1.00000
    197     -10.0346      1.00000
    198      -9.9917      1.00000
    199      -9.9444      1.00000
    200      -9.9080      1.00000
    201      -9.8393      1.00000
    202      -9.8170      1.00000
    203      -9.7743      1.00000
    204      -9.7793      1.00000
    205      -9.2237      1.00000
    206      -9.0544      1.00000
    207      -8.9187      1.00000
    208      -8.9105      1.00000
    209      -8.9074      1.00000
    210      -8.8534      1.00000
    211      -8.8614      1.00000
    212      -8.8359      1.00000
    213      -8.8539      1.00000
    214      -8.7874      1.00000
    215      -8.7531      1.00000
    216      -8.6447      1.00000
    217      -8.6028      1.00000
    218      -8.4457      1.00000
    219      -8.4067      1.00000
    220      -8.3761      1.00000
    221      -8.2162      1.00000
    222      -8.1729      1.00000
    223      -8.0722      1.00000
    224      -8.0105      1.00000
    225      -7.9874      1.00000
    226      -7.9911      1.00000
    227      -7.9747      1.00000
    228      -7.9541      1.00000
    229      -7.9607      1.00000
    230      -7.9514      1.00000
    231      -7.9338      1.00000
    232      -7.9034      1.00000
    233      -7.8635      1.00000
    234      -7.8408      1.00000
    235      -7.8472      1.00000
    236      -7.8232      1.00000
    237      -7.8002      1.00000
    238      -7.7793      1.00000
    239      -7.7456      1.00000
    240      -7.7150      1.00000
    241      -7.7118      1.00000
    242      -7.7064      1.00000
    243      -7.6331      1.00000
    244      -7.5810      1.00000
    245      -7.5618      1.00000
    246      -7.5466      1.00000
    247      -7.5303      1.00000
    248      -7.4987      1.00000
    249      -7.4902      1.00000
    250      -7.4382      1.00000
    251      -7.4046      1.00000
    252      -7.4118      1.00000
    253      -7.3741      1.00000
    254      -7.3766      1.00000
    255      -7.3269      1.00000
    256      -6.9773      1.00000
    257      -6.8207      1.00000
    258      -6.8265      1.00000
    259      -6.8088      1.00000
    260      -6.7906      1.00000
    261      -6.7982      1.00000
    262      -6.7634      1.00000
    263      -6.7399      1.00000
    264      -6.7477      1.00000
    265      -6.7699      1.00000
    266      -6.7594      1.00000
    267      -6.7048      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
-14.257  -0.000  -0.015 -13.290  -0.000  -0.013   0.001  -0.002
 -0.000 -14.282  -0.004  -0.000 -13.312  -0.003  -0.001   0.002
 -0.015  -0.004 -14.289  -0.013  -0.003 -13.319   0.001  -0.002
-13.290  -0.000  -0.013 -12.387  -0.000  -0.012   0.001  -0.002
 -0.000 -13.312  -0.003  -0.000 -12.407  -0.003  -0.001   0.002
 -0.013  -0.003 -13.319  -0.012  -0.003 -12.413   0.001  -0.002
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.002  -0.002   0.002  -0.002  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.001   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   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.257  -0.000  -0.015 -13.290  -0.000  -0.013   0.001  -0.002
 -0.000 -14.282  -0.004  -0.000 -13.312  -0.003  -0.001   0.002
 -0.015  -0.004 -14.289  -0.013  -0.003 -13.319   0.001  -0.002
-13.290  -0.000  -0.013 -12.387  -0.000  -0.012   0.001  -0.002
 -0.000 -13.312  -0.003  -0.000 -12.407  -0.003  -0.001   0.002
 -0.013  -0.003 -13.319  -0.012  -0.003 -12.413   0.001  -0.002
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.002  -0.002   0.002  -0.002  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.001   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   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.004   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.835   0.080  -0.145  -0.841  -0.083   0.133   0.043  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.080   2.599  -0.019  -0.083  -0.625   0.015  -0.056   0.001  -0.005   0.031  -0.016  -0.000  -0.012
 -0.145  -0.019   2.485   0.133   0.015  -0.517   0.036  -0.000  -0.011  -0.004  -0.012  -0.025   0.008
 -0.841  -0.083   0.133   0.855   0.086  -0.119  -0.047  -0.002  -0.009  -0.006  -0.011   0.004   0.015
 -0.083  -0.625   0.015   0.086   0.662  -0.010   0.062   0.003   0.004  -0.027   0.013   0.001   0.011
  0.133   0.015  -0.517  -0.119  -0.010   0.561  -0.040  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.043  -0.056   0.036  -0.047   0.062  -0.040   0.238   0.013  -0.010   0.007  -0.002  -0.001  -0.012
 -0.001   0.001  -0.000  -0.002   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.011  -0.009   0.004   0.011  -0.010  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.031  -0.004  -0.006  -0.027   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.012  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.000  -0.025   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003   0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.003  -0.000   0.007   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0169: real time      0.0170
    FORHF :  cpu time    175.4281: real time    176.5259
    FORNL :  cpu time      8.6241: real time      8.6732
    STRESS:  cpu time     27.3137: real time     27.6361
    FORCOR:  cpu time      0.1891: real time      0.1899
    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  -14541.36580-13335.39475-14535.63194   327.00556  -212.89569   900.72893
  Hartree  8684.06496  9761.30924  8668.19568   202.88023  -170.62243   709.92795
  E(xc)   -3263.45441 -3259.39107 -3262.38761    -1.08909    -0.07367     0.20455
  Local   -9983.34999-12249.79268 -9951.73136  -527.83522   390.01025 -1607.67801
  n-local  -528.55249  -581.78524  -547.24919    14.47413     0.42605    -1.56199
  augment   651.42003   658.94763   653.86413    -3.44121    -0.11790    -0.64880
  Kinetic 19625.73700 19643.95447 19630.11232    -8.15561     4.84242    -1.71445
  Fock    -3086.81744 -3084.02188 -3087.33918    -0.67576    -0.91672     0.39334
  -------------------------------------------------------------------------------------
  Total     -45.09776   -48.95391   -34.94677     3.16303    10.65231    -0.34848
  in kB     -23.84051   -25.87903   -18.47429     1.67211     5.63125    -0.18422
  external pressure =      -22.73 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
 -----------------------------------------------------------------------------------------------
   0.269E+01 -.248E+02 0.285E+02   -.302E+01 0.244E+02 -.281E+02   0.250E+00 0.292E+00 -.350E+00
   0.114E+01 -.769E+01 0.187E+02   -.147E+01 0.737E+01 -.183E+02   0.250E+00 0.238E+00 -.310E+00
   -.103E+02 0.190E+02 0.328E+02   0.993E+01 -.192E+02 -.322E+02   0.278E+00 0.134E+00 -.416E+00
   0.346E+01 -.759E+01 0.285E+02   -.373E+01 0.727E+01 -.280E+02   0.200E+00 0.238E+00 -.375E+00
   0.566E+01 -.672E+01 0.294E+02   -.592E+01 0.647E+01 -.289E+02   0.191E+00 0.189E+00 -.406E+00
   0.603E+01 -.537E+01 0.238E+02   -.632E+01 0.508E+01 -.234E+02   0.213E+00 0.220E+00 -.367E+00
   0.748E+01 -.272E+01 0.274E+02   -.784E+01 0.245E+01 -.269E+02   0.263E+00 0.201E+00 -.370E+00
   0.521E+01 -.568E+01 0.275E+02   -.552E+01 0.539E+01 -.269E+02   0.229E+00 0.210E+00 -.377E+00
   0.513E+00 0.276E+01 -.235E+02   -.242E+00 -.246E+01 0.230E+02   -.200E+00 -.220E+00 0.389E+00
   -.223E+00 0.692E+01 -.281E+02   0.497E+00 -.666E+01 0.276E+02   -.200E+00 -.192E+00 0.386E+00
   -.427E+01 0.114E+02 -.233E+02   0.453E+01 -.111E+02 0.227E+02   -.191E+00 -.199E+00 0.403E+00
   -.199E+01 0.665E+01 -.275E+02   0.231E+01 -.635E+01 0.270E+02   -.238E+00 -.224E+00 0.398E+00
   -.818E+01 0.792E+00 -.229E+02   0.851E+01 -.509E+00 0.224E+02   -.239E+00 -.211E+00 0.373E+00
   -.150E+02 0.113E+02 -.547E+02   0.153E+02 -.110E+02 0.541E+02   -.151E+00 -.223E+00 0.509E+00
   -.357E+01 0.884E+01 -.270E+02   0.390E+01 -.853E+01 0.265E+02   -.240E+00 -.235E+00 0.389E+00
   -.662E+01 0.200E+01 -.271E+02   0.689E+01 -.173E+01 0.266E+02   -.198E+00 -.198E+00 0.367E+00
   -.147E+02 -.379E+01 -.597E+01   0.137E+02 0.355E+01 0.519E+01   0.982E+00 0.273E+00 0.812E+00
   -.125E+02 -.710E+01 -.600E+01   0.118E+02 0.642E+01 0.516E+01   0.784E+00 0.746E+00 0.872E+00
   -.122E+02 -.755E+01 -.620E+01   0.115E+02 0.683E+01 0.543E+01   0.806E+00 0.795E+00 0.802E+00
   -.107E+02 -.822E+01 -.492E+01   0.102E+02 0.751E+01 0.422E+01   0.450E+00 0.770E+00 0.725E+00
   -.114E+02 -.664E+01 -.715E+01   0.107E+02 0.603E+01 0.629E+01   0.743E+00 0.663E+00 0.901E+00
   -.117E+02 -.604E+01 -.538E+01   0.110E+02 0.539E+01 0.460E+01   0.815E+00 0.706E+00 0.810E+00
   -.121E+02 -.673E+01 -.528E+01   0.113E+02 0.610E+01 0.454E+01   0.816E+00 0.679E+00 0.770E+00
   0.127E+02 0.762E+01 0.616E+01   -.120E+02 -.695E+01 -.534E+01   -.794E+00 -.728E+00 -.858E+00
   0.130E+02 0.537E+01 0.552E+01   -.123E+02 -.476E+01 -.477E+01   -.795E+00 -.671E+00 -.790E+00
   0.145E+02 0.643E+01 0.948E+01   -.138E+02 -.581E+01 -.892E+01   -.700E+00 -.675E+00 -.583E+00
   0.133E+02 0.890E+01 0.548E+01   -.125E+02 -.823E+01 -.468E+01   -.802E+00 -.724E+00 -.835E+00
   0.119E+02 0.728E+01 0.475E+01   -.111E+02 -.659E+01 -.404E+01   -.872E+00 -.753E+00 -.744E+00
   0.102E+02 0.183E+01 0.258E+01   -.941E+01 -.120E+01 -.178E+01   -.817E+00 -.687E+00 -.831E+00
   0.124E+02 0.703E+01 0.738E+01   -.115E+02 -.635E+01 -.663E+01   -.935E+00 -.746E+00 -.784E+00
   0.113E+02 0.937E+01 0.325E+01   -.105E+02 -.879E+01 -.250E+01   -.858E+00 -.630E+00 -.782E+00
   -.193E+02 -.134E+02 -.186E+02   0.214E+02 0.135E+02 0.182E+02   -.208E+01 -.148E+00 0.414E+00
   -.172E+02 -.177E+02 -.211E+02   0.193E+02 0.181E+02 0.206E+02   -.210E+01 -.329E+00 0.525E+00
   -.225E+02 -.119E+02 -.117E+02   0.246E+02 0.120E+02 0.112E+02   -.211E+01 -.111E+00 0.557E+00
   -.194E+02 -.603E+01 -.229E+02   0.216E+02 0.617E+01 0.223E+02   -.216E+01 -.145E+00 0.539E+00
   -.189E+02 -.109E+02 -.182E+02   0.210E+02 0.111E+02 0.176E+02   -.206E+01 -.278E+00 0.610E+00
   -.185E+02 -.138E+02 -.176E+02   0.207E+02 0.141E+02 0.171E+02   -.216E+01 -.345E+00 0.513E+00
   -.178E+02 -.121E+02 -.158E+02   0.199E+02 0.124E+02 0.152E+02   -.210E+01 -.337E+00 0.560E+00
   -.179E+02 -.998E+01 -.181E+02   0.200E+02 0.103E+02 0.176E+02   -.212E+01 -.295E+00 0.538E+00
   0.268E+02 0.107E+02 0.188E+02   -.293E+02 -.111E+02 -.183E+02   0.247E+01 0.307E+00 -.518E+00
   0.208E+02 0.123E+02 0.190E+02   -.229E+02 -.125E+02 -.183E+02   0.203E+01 0.282E+00 -.750E+00
   0.193E+02 0.140E+02 0.186E+02   -.214E+02 -.142E+02 -.181E+02   0.208E+01 0.188E+00 -.552E+00
   0.196E+02 0.124E+02 0.183E+02   -.217E+02 -.127E+02 -.179E+02   0.202E+01 0.295E+00 -.472E+00
   -.266E+00 0.795E+01 0.187E+02   -.224E+01 -.885E+01 -.179E+02   0.247E+01 0.893E+00 -.860E+00
   0.185E+02 0.114E+02 0.172E+02   -.206E+02 -.117E+02 -.167E+02   0.205E+01 0.328E+00 -.496E+00
   0.186E+02 0.114E+02 0.183E+02   -.208E+02 -.116E+02 -.177E+02   0.210E+01 0.248E+00 -.596E+00
   0.184E+02 0.114E+02 0.174E+02   -.206E+02 -.116E+02 -.168E+02   0.209E+01 0.286E+00 -.588E+00
   -.762E+01 0.486E+01 -.222E+02   0.101E+02 -.504E+01 0.199E+02   -.242E+01 0.179E+00 0.232E+01
   0.535E+01 0.458E+01 -.387E+02   -.237E+01 -.481E+01 0.361E+02   -.295E+01 0.224E+00 0.253E+01
   -.990E+01 0.115E+02 -.227E+02   0.122E+02 -.113E+02 0.201E+02   -.224E+01 -.151E+00 0.254E+01
   -.926E+01 0.882E+01 -.270E+02   0.115E+02 -.874E+01 0.243E+02   -.222E+01 -.822E-01 0.265E+01
   -.826E+01 0.819E+01 -.253E+02   0.105E+02 -.805E+01 0.227E+02   -.224E+01 -.135E+00 0.257E+01
   -.129E+02 0.684E+01 -.290E+02   0.148E+02 -.685E+01 0.261E+02   -.183E+01 0.110E-01 0.288E+01
   -.691E+01 0.102E+02 -.244E+02   0.925E+01 -.997E+01 0.217E+02   -.231E+01 -.185E+00 0.262E+01
   -.754E+01 0.101E+02 -.252E+02   0.984E+01 -.988E+01 0.226E+02   -.227E+01 -.218E+00 0.254E+01
   0.126E+02 -.133E+02 0.266E+02   -.150E+02 0.132E+02 -.240E+02   0.233E+01 0.159E+00 -.257E+01
   0.925E+01 -.920E+01 0.233E+02   -.116E+02 0.908E+01 -.208E+02   0.229E+01 0.113E+00 -.248E+01
   0.931E+01 -.305E+01 0.248E+02   -.117E+02 0.277E+01 -.222E+02   0.238E+01 0.281E+00 -.260E+01
   0.745E+01 -.915E+01 0.276E+02   -.993E+01 0.894E+01 -.251E+02   0.244E+01 0.214E+00 -.247E+01
   0.224E+01 -.164E+02 0.249E+02   -.459E+01 0.162E+02 -.223E+02   0.232E+01 0.277E+00 -.257E+01
   0.722E+01 -.862E+01 0.239E+02   -.956E+01 0.847E+01 -.213E+02   0.230E+01 0.158E+00 -.261E+01
   0.755E+01 -.645E+01 0.257E+02   -.979E+01 0.630E+01 -.230E+02   0.221E+01 0.161E+00 -.261E+01
   0.783E+01 -.938E+01 0.263E+02   -.101E+02 0.922E+01 -.236E+02   0.219E+01 0.156E+00 -.263E+01
   0.247E+01 -.229E+02 0.834E+01   -.571E+01 0.215E+02 -.608E+01   0.319E+01 0.129E+01 -.224E+01
   -.145E+00 -.104E+02 -.154E+02   -.315E+01 0.855E+01 0.176E+02   0.325E+01 0.180E+01 -.224E+01
   0.306E+00 -.141E+02 -.122E+02   -.352E+01 0.122E+02 0.141E+02   0.316E+01 0.187E+01 -.188E+01
   0.159E+01 -.182E+02 -.135E+02   -.481E+01 0.161E+02 0.154E+02   0.317E+01 0.204E+01 -.187E+01
   0.414E+00 -.193E+02 -.114E+02   -.361E+01 0.173E+02 0.133E+02   0.314E+01 0.199E+01 -.187E+01
   0.189E+01 -.157E+02 -.138E+02   -.506E+01 0.137E+02 0.158E+02   0.311E+01 0.192E+01 -.197E+01
   0.123E+01 -.149E+02 -.113E+02   -.453E+01 0.130E+02 0.133E+02   0.325E+01 0.190E+01 -.197E+01
   0.547E+00 -.177E+02 -.125E+02   -.383E+01 0.158E+02 0.145E+02   0.323E+01 0.188E+01 -.195E+01
   0.442E+00 0.150E+02 0.139E+02   0.282E+01 -.130E+02 -.158E+02   -.321E+01 -.190E+01 0.185E+01
   -.973E-01 0.155E+02 0.110E+02   0.332E+01 -.135E+02 -.130E+02   -.317E+01 -.195E+01 0.189E+01
   0.145E+02 0.270E+02 0.222E+02   -.110E+02 -.252E+02 -.242E+02   -.348E+01 -.173E+01 0.192E+01
   -.569E+00 0.171E+02 0.116E+02   0.383E+01 -.154E+02 -.136E+02   -.321E+01 -.173E+01 0.198E+01
   -.156E+01 0.149E+02 0.131E+02   0.485E+01 -.129E+02 -.150E+02   -.324E+01 -.194E+01 0.194E+01
   -.205E+01 0.158E+02 0.829E+01   0.533E+01 -.139E+02 -.103E+02   -.324E+01 -.189E+01 0.201E+01
   -.452E+01 0.219E+02 0.153E+02   0.754E+01 -.197E+02 -.171E+02   -.297E+01 -.216E+01 0.171E+01
   -.884E+00 0.173E+02 0.129E+02   0.411E+01 -.152E+02 -.148E+02   -.317E+01 -.202E+01 0.187E+01
   0.681E+02 0.658E+02 -.173E+02   -.807E+02 -.791E+02 0.236E+02   0.102E+02 0.109E+02 -.513E+01
   0.652E+02 0.655E+02 -.207E+02   -.777E+02 -.784E+02 0.272E+02   0.101E+02 0.105E+02 -.524E+01
   0.655E+02 0.666E+02 -.190E+02   -.781E+02 -.794E+02 0.255E+02   0.103E+02 0.104E+02 -.531E+01
   0.647E+02 0.658E+02 -.193E+02   -.773E+02 -.785E+02 0.259E+02   0.102E+02 0.103E+02 -.537E+01
   -.235E+02 0.917E+02 -.388E+02   0.872E+01 -.106E+03 0.455E+02   0.121E+02 0.117E+02 -.542E+01
   0.622E+02 0.652E+02 -.208E+02   -.747E+02 -.781E+02 0.276E+02   0.101E+02 0.105E+02 -.547E+01
   0.634E+02 0.627E+02 -.207E+02   -.762E+02 -.754E+02 0.274E+02   0.103E+02 0.103E+02 -.539E+01
   0.636E+02 0.645E+02 -.216E+02   -.763E+02 -.773E+02 0.281E+02   0.103E+02 0.105E+02 -.528E+01
   -.655E+02 -.652E+02 0.174E+02   0.783E+02 0.780E+02 -.239E+02   -.104E+02 -.104E+02 0.529E+01
   -.656E+02 -.740E+02 0.150E+02   0.784E+02 0.862E+02 -.216E+02   -.104E+02 -.991E+01 0.536E+01
   -.679E+02 -.644E+02 0.231E+02   0.806E+02 0.770E+02 -.293E+02   -.103E+02 -.103E+02 0.503E+01
   -.685E+02 -.518E+02 0.103E+02   0.812E+02 0.643E+02 -.166E+02   -.103E+02 -.101E+02 0.517E+01
   -.634E+02 -.626E+02 0.208E+02   0.760E+02 0.754E+02 -.274E+02   -.102E+02 -.103E+02 0.533E+01
   -.622E+02 -.693E+02 0.223E+02   0.747E+02 0.827E+02 -.291E+02   -.102E+02 -.108E+02 0.555E+01
   -.604E+02 -.677E+02 0.260E+02   0.730E+02 0.809E+02 -.329E+02   -.101E+02 -.106E+02 0.557E+01
   -.617E+02 -.622E+02 0.203E+02   0.744E+02 0.750E+02 -.269E+02   -.102E+02 -.104E+02 0.539E+01
   -.325E+02 -.556E+02 -.762E+02   0.400E+02 0.634E+02 0.922E+02   -.605E+01 -.633E+01 -.129E+02
   -.168E+02 -.464E+02 -.104E+03   0.220E+02 0.547E+02 0.121E+03   -.417E+01 -.672E+01 -.141E+02
   -.340E+02 -.424E+02 -.845E+02   0.412E+02 0.504E+02 0.101E+03   -.590E+01 -.649E+01 -.130E+02
   -.300E+02 -.501E+02 -.895E+02   0.370E+02 0.583E+02 0.106E+03   -.567E+01 -.667E+01 -.132E+02
   -.308E+02 -.498E+02 -.871E+02   0.379E+02 0.578E+02 0.103E+03   -.583E+01 -.648E+01 -.131E+02
   -.320E+02 -.461E+02 -.913E+02   0.393E+02 0.539E+02 0.108E+03   -.596E+01 -.626E+01 -.131E+02
   -.283E+02 -.445E+02 -.852E+02   0.355E+02 0.524E+02 0.101E+03   -.582E+01 -.645E+01 -.129E+02
   -.315E+02 -.468E+02 -.866E+02   0.389E+02 0.546E+02 0.102E+03   -.605E+01 -.635E+01 -.129E+02
   0.337E+02 0.440E+02 0.910E+02   -.407E+02 -.521E+02 -.107E+03   0.564E+01 0.660E+01 0.131E+02
   0.331E+02 0.461E+02 0.840E+02   -.404E+02 -.540E+02 -.100E+03   0.592E+01 0.639E+01 0.130E+02
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 -----------------------------------------------------------------------------------------------
   0.418E+00 -.186E+01 0.282E+01   0.995E-13 -.412E-12 -.403E-12   -.469E+00 0.159E+01 -.247E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59474      2.65750      4.96957         0.000856      0.000145     -0.002648
      1.61196     -1.00683     11.87201        -0.000866      0.001398      0.002410
      1.81016     10.15931      4.97299         0.000751      0.000016     -0.000363
     -0.18397      6.50700     11.86732         0.000355      0.001405     -0.000346
     10.93066      2.64747      4.97549        -0.000491     -0.001115      0.001958
      8.94590     -1.00649     11.85544        -0.001110     -0.000134     -0.000278
      9.13213     10.14463      4.98501        -0.001147      0.000287      0.001113
      7.13494      6.51121     11.84392         0.001101     -0.000038      0.000202
     -0.06093      1.23121      1.89156         0.000191     -0.000889      0.000207
     -2.03626     -2.43913      8.79017         0.002164      0.000506     -0.000061
     -1.87188      8.72836      1.89174        -0.000771     -0.000375     -0.000338
     -3.84496      5.09391      8.78261        -0.001311     -0.000610      0.000265
      7.26156      1.22172      1.91277        -0.000037     -0.000618      0.000202
      5.29850     -2.42154      8.77961        -0.001101      0.000461     -0.001119
      5.46796      8.74075      1.89799        -0.001408     -0.002102     -0.002307
      3.46929      5.08337      8.78539         0.000752      0.000755     -0.001634
      1.86269     -5.25240     12.34202        -0.003541      0.002594     -0.002434
      2.03413      5.94750      5.46793         0.000445     -0.000799     -0.002986
      0.05482      2.29468     12.33820        -0.003960      0.005183     -0.001548
     11.19589     -1.59824      5.45739         0.001187     -0.003898      0.000855
      9.17540     -5.23694     12.33707         0.000252     -0.000253      0.001791
      9.36185      5.93654      5.46128         0.001097     -0.000598     -0.000621
      7.38139      2.28200     12.34089        -0.004254     -0.000454     -0.002184
     -0.29790      5.45163      1.41698        -0.002042     -0.000147      0.000855
     -2.27802      1.81408      8.29390        -0.002170     -0.000120     -0.004762
     -2.12176     12.96198      1.40478         0.008812     -0.004103      0.000400
     -4.09357      9.29871      8.30177         0.003168      0.001038      0.002160
      7.01978      5.44548      1.42322        -0.005663      0.000982     -0.000675
      5.04075      1.78679      8.30209         0.003947     -0.000154      0.002905
      5.22411     12.96446      1.41710         0.004028     -0.004190     -0.003658
      3.23081      9.33166      8.28883        -0.002566      0.001573     -0.000501
      3.82757      5.40725      1.16241         0.002691     -0.000448      0.000171
      1.83876      1.75903      8.06528        -0.002130      0.000231     -0.000197
      2.02204     12.91563      1.17883        -0.003001      0.000802     -0.000744
      0.02806      9.29185      8.03546         0.002142      0.000862      0.000131
     11.15657      5.38993      1.17484         0.002673      0.000096     -0.000789
      9.18838      1.74688      8.05805        -0.002304     -0.000936      0.001700
      9.34397     12.91338      1.16483         0.000844      0.000281     -0.004198
      7.36464      9.25103      8.06360        -0.002026     -0.000411     -0.000625
     -0.27204     -1.52196      5.71412         0.001567      0.000403     -0.000123
     -2.27885     -5.16639     12.56150        -0.000189     -0.001322      0.000893
     -2.09519      5.98534      5.70810         0.000558     -0.000390     -0.000783
     -4.07522      2.34102     12.58429         0.000817      0.002367     -0.002415
      7.11375     -1.53633      5.71462        -0.000095     -0.001522      0.001265
      5.05113     -5.18620     12.59200        -0.000485      0.000618      0.001751
      5.22812      5.98849      5.71462        -0.001372      0.001941      0.000019
      3.24829      2.33913     12.58261        -0.003460     -0.000477     -0.000156
      3.77176      2.43251      1.04712        -0.001201      0.000732      0.002631
      1.75120     -1.22214      8.02770         0.000316     -0.000588     -0.001798
      1.97564      9.93352      1.07397         0.003489     -0.000273     -0.001045
     -0.01944      6.30193      7.95608         0.001881      0.000106     -0.000163
     11.10586      2.40382      1.07986         0.000083      0.002172     -0.002399
      9.18044     -1.24022      7.96835         0.001581      0.000928     -0.000418
      9.29998      9.92663      1.07181        -0.002910      0.000489      0.002447
      7.31527      6.27076      7.95626        -0.000113     -0.001825      0.000667
     -0.23094      1.46185      5.80633         0.001550     -0.000819     -0.002614
     -2.22369     -2.18536     12.67336        -0.000932     -0.001853      0.000879
     -2.05667      8.96803      5.79872         0.002750      0.000258     -0.000580
     -4.02764      5.32121     12.68611        -0.002658      0.004287      0.000116
      7.09165      1.45034      5.81428         0.000148     -0.002551      0.002612
      5.10087     -2.20089     12.69000        -0.001075      0.001966     -0.001406
      5.28621      8.97544      5.80595        -0.002534      0.002934     -0.000272
      3.29082      5.32614     12.67451        -0.002155      0.002983     -0.000902
      3.61573     -0.17774      2.70535         0.001306      0.000133      0.000406
      1.62428     -3.85038      9.63548         0.004088      0.002574     -0.003040
      1.83162      7.32406      2.73965        -0.001136     -0.003294      0.001265
     -0.15013      3.69386      9.62187         0.001278     -0.000346      0.003149
     10.95604     -0.20568      2.74614        -0.001606      0.002038      0.001478
      8.97703     -3.85139      9.62496        -0.001977      0.000509      0.000781
      9.15733      7.31533      2.74192        -0.001601     -0.001327     -0.000407
      7.17513      3.65771      9.62278         0.001695      0.000372     -0.002507
     -0.09176      4.07024      4.13900         0.001406      0.000542      0.000054
     -2.07849      0.42719     11.01004         0.005992     -0.002327      0.000788
     -1.91911     11.55348      4.11355        -0.001595      0.000725      0.001811
     -3.87895      7.92844     11.01642        -0.001710     -0.001622      0.002405
      7.22415      4.06501      4.14408        -0.000636     -0.002048     -0.000036
      5.24982      0.41101     11.02206        -0.004226      0.000748     -0.001940
      5.48585     11.57520      4.12293         0.000538      0.000852      0.000047
      3.44296      7.93585     11.00841         0.000462     -0.001520     -0.002437
     -1.79044     -1.98380      5.83342         0.000730      0.006718     -0.003925
     -3.80213     -5.61690     12.70051         0.000112     -0.002496      0.000177
     -3.62190      5.54383      5.84207         0.000115     -0.001417      0.001301
     -5.60097      1.89810     12.72219        -0.000685     -0.001789      0.001586
      5.61390     -2.04899      5.87846         0.000269     -0.000848      0.000496
      3.52805     -5.63965     12.73100        -0.001248     -0.002337      0.001337
      3.70012      5.55217      5.85255        -0.000602     -0.001525      0.000484
      1.72145      1.89706     12.71719         0.008330      0.002776     -0.000635
      5.35567      5.84566      1.03243         0.000569     -0.000708      0.002009
      3.37211      2.17271      7.92762        -0.001225      0.000591     -0.002676
      3.55095     13.35231      1.05197        -0.001645     -0.002657      0.001406
      1.56020      9.71962      7.90852         0.000659     -0.002052     -0.000439
     12.68244      5.83514      1.03794         0.002723      0.000325     -0.000710
     10.70677      2.21329      7.91025        -0.002906     -0.000531      0.001669
     10.86720     13.36295      1.01908         0.004355     -0.001934     -0.000176
      8.89074      9.69018      7.92433        -0.000227      0.002219     -0.000861
      3.88996      1.37708      2.26898         0.000849     -0.001301     -0.000342
      1.82225     -2.25997      9.27124        -0.000907      0.002096      0.000148
      2.09879      8.88939      2.31251         0.000007     -0.001253      0.000392
      0.10318      5.26568      9.20365        -0.001010     -0.000227      0.002411
     11.22397      1.36160      2.32169        -0.001980      0.000781     -0.004590
      9.27844     -2.28859      9.20588         0.001516     -0.000011     -0.002175
      9.42103      8.88059      2.30979        -0.000954     -0.000641      0.001901
      7.44475      5.22121      9.18954         0.000207      0.000909      0.002138
     -0.34780      2.50176      4.56305         0.002031      0.003215      0.003824
     -2.34691     -1.13809     11.43778        -0.003680     -0.001491      0.000223
     -2.22114      9.99791      4.55034        -0.001686      0.001157      0.001045
     -4.15908      6.36810     11.45154         0.000884      0.000073      0.000169
      6.96706      2.49883      4.57806        -0.001030     -0.001877      0.002381
      4.97888     -1.15289     11.45416        -0.000944      0.001467     -0.001524
      5.18850     10.01751      4.56156         0.002283      0.000246     -0.003106
      3.17517      6.36762     11.43111         0.004390     -0.000998     -0.002678
      5.03737      2.35022      0.09865        -0.001232      0.002071      0.002813
      3.05291     -1.33564      7.12834        -0.000317     -0.001243     -0.001051
      3.23532      9.86215      0.11183         0.002812      0.000779     -0.004160
      1.24080      6.22137      6.99481         0.000998      0.001038     -0.001576
     12.36468      2.31911      0.11715         0.000417     -0.002189     -0.000768
     10.43611     -1.33825      7.00411         0.000902      0.001474     -0.002000
     10.55950      9.84556      0.11135        -0.003323     -0.001523      0.000805
      8.57090      6.20203      6.98952         0.000271     -0.001481     -0.000643
     -1.49357      1.54601      6.76266         0.004669     -0.000102      0.001208
     -3.47720     -2.11119     13.64349        -0.002676      0.000791     -0.000485
     -3.30703      9.03606      6.77187        -0.001309     -0.002052     -0.002334
     -5.29010      5.38705     13.64298        -0.002375     -0.002607     -0.001106
      5.82897      1.51944      6.77220        -0.000952     -0.001266     -0.000651
      3.84446     -2.12246     13.65470         0.001233     -0.002177      0.002741
      4.01810      9.06658      6.75590         0.001009     -0.000982      0.002279
      2.02899      5.41154     13.63319        -0.000663      0.001477     -0.000964
      4.84890     -1.07240      2.12541         0.000277      0.000308      0.002244
      2.86354     -4.67823      8.97026         0.000709      0.000499     -0.001412
      3.05751      6.45400      2.11022        -0.000038     -0.002555     -0.000134
      1.08660      2.83949      8.99129         0.001725      0.004964      0.000006
     12.18021     -1.07946      2.12012        -0.001161      0.000112     -0.001131
     10.19871     -4.74180      9.01714         0.000584      0.000004      0.002179
     10.38368      6.43812      2.12112         0.001984     -0.000277     -0.000329
      8.40440      2.77907      9.01124         0.001031     -0.002239      0.001753
     -1.32507      4.93563      4.76151        -0.000412     -0.002183      0.000627
     -3.30772      1.29748     11.63125        -0.001212     -0.006280     -0.000125
     -3.08360     12.47614      4.77432        -0.000094      0.001925      0.001082
     -5.10088      8.82183     11.62175        -0.000146      0.000636      0.000278
      5.99529      4.93698      4.76716        -0.000140     -0.000892      0.000961
      4.02446      1.29294     11.63746        -0.002398     -0.000949     -0.000573
      4.29660     12.49029      4.74537         0.000413     -0.002540      0.001715
      2.22022      8.80778     11.63996         0.002380      0.002623     -0.001131
      3.68370     -0.15912      4.30659         0.006043     -0.001859     -0.001666
      1.73485     -3.92504     11.22725        -0.000837      0.002011     -0.004246
      1.91915      7.27337      4.33743        -0.002527      0.003634      0.001865
     -0.06553      3.63229     11.21984        -0.000013     -0.004359      0.001639
     11.04232     -0.26080      4.34425         0.002912      0.000503      0.003604
      9.03984     -3.89932     11.22407         0.000227      0.000268      0.001742
      9.24305      7.27004      4.34021         0.003111      0.003106      0.001691
      7.25309      3.61514     11.22127         0.000031      0.003114     -0.002516
     -0.17186      4.12043      2.54040        -0.001950      0.000255      0.000083
     -2.15796      0.47924      9.41224        -0.002498     -0.001493      0.000116
     -2.02618     11.62106      2.51933        -0.003555      0.000719      0.002397
     -3.95790      7.96371      9.41782         0.000971     -0.001782      0.002157
      7.13343      4.11146      2.54574         0.003318      0.004322      0.000527
      5.16907      0.45552      9.42393         0.005250     -0.003587     -0.001676
      5.38537     11.62166      2.52490         0.004647     -0.000258      0.000902
      3.35520      7.99760      9.41087         0.000657     -0.001000     -0.002378
      3.66380      3.89852      1.74289        -0.000384      0.001444      0.000372
      1.63868      0.26509      8.67767        -0.004201     -0.001660      0.001366
      1.86132     11.40583      1.75835        -0.003868     -0.000245      0.000892
     -0.14121      7.78308      8.62135        -0.000886      0.001451     -0.001302
     11.00164      3.87980      1.75846        -0.001890      0.000676     -0.001231
      9.07263      0.23503      8.64541         0.004507      0.000172     -0.001085
      9.19186     11.40313      1.74666         0.002847      0.001260      0.003944
      7.20504      7.74095      8.64505        -0.000359     -0.000956     -0.000282
     -0.11984     -0.01346      5.12889         0.002899     -0.000768      0.003761
     -2.12289     -3.65535     11.98038        -0.001863     -0.001741     -0.003121
     -1.93227      7.49320      5.12336        -0.000929     -0.000254     -0.001837
     -3.91016      3.84983     12.00220        -0.002473      0.005619     -0.003315
      7.20711     -0.02166      5.13016        -0.001924     -0.001583      0.000525
      5.20393     -3.67588     12.01005         0.001450      0.000982     -0.003033
      5.39098      7.49757      5.13183         0.001648      0.002830      0.001323
      3.40256      3.84937     11.99941        -0.000569      0.002883      0.003331
      1.31184      4.53883      4.73502         0.000692     -0.000496     -0.001910
     -0.67260      0.88957     11.60511         0.002807      0.006205      0.001534
     -0.47650     11.95485      4.67178        -0.001270     -0.000811     -0.000665
     -2.46838      8.37734     11.61257        -0.002054     -0.000573     -0.001472
      8.63380      4.53171      4.72710         0.000412     -0.001549      0.001220
      6.66040      0.87138     11.60938        -0.006299     -0.000954      0.003007
      6.90110     12.01904      4.71200         0.000784      0.000524      0.000550
      4.85302      8.39247     11.59947        -0.000563     -0.000745      0.003122
      2.21197     -0.66459      2.12729         0.001929      0.000592     -0.002146
      0.22412     -4.33216      9.04302         0.001042      0.002064      0.002730
      0.42257      6.86082      2.15133        -0.002738     -0.000707      0.000116
     -1.55284      3.22055      9.02822        -0.000071      0.001406      0.001438
      9.54692     -0.66476      2.15482         0.000089     -0.000039     -0.001885
      7.56924     -4.29883      9.01932        -0.000545      0.000056     -0.000191
      7.74750      6.85075      2.15726        -0.001775     -0.000361     -0.001318
      5.76814      3.19562      9.02970         0.000233      0.002046      0.002878
      1.16420      1.77215      6.58230        -0.003475      0.000053      0.000080
     -0.82226     -1.87440     13.43936        -0.000003      0.001663      0.000771
     -0.65679      9.30841      6.55502         0.001859     -0.000268      0.000311
     -2.63157      5.64180     13.45807        -0.000997     -0.003431     -0.002860
      8.48936      1.76055      6.58636        -0.001179      0.002097      0.003432
      6.50224     -1.89086     13.45508         0.000643     -0.001521      0.000512
      6.67854      9.28097      6.58697         0.000247     -0.004150     -0.001522
      4.68596      5.63899     13.44733        -0.001321      0.000939     -0.002872
      2.37271      2.12320      0.28136        -0.001543     -0.002327      0.001774
      0.38706     -1.53503      7.20315        -0.000164      0.000906     -0.001509
      0.57919      9.61631      0.30401        -0.003437     -0.003198      0.004600
     -1.41299      5.96677      7.18715        -0.002296      0.002085      0.001192
      9.70690      2.09326      0.31142         0.000422     -0.000344      0.001606
      7.79137     -1.54003      7.19027         0.002401     -0.000925      0.000727
      7.90068      9.61493      0.30344        -0.000833      0.004526     -0.000331
      5.91393      5.95973      7.19205         0.000734     -0.000484      0.000034
      3.85355     -1.58175      5.47772         0.000816     -0.000429     -0.001207
 -----------------------------------------------------------------------------------
    total drift:                                0.004601      0.009030     -0.001683


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2096.62720940 eV

  energy  without entropy=    -2096.62720940  energy(sigma->0) =    -2096.62720940



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


    POTLOK:  cpu time      0.3083: real time      0.3097


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


 writing wavefunctions
     LOOP+:  cpu time   1873.8274: real time   1895.4056
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1186906. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     330705. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   nonlr-proj:      77407. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1898.954
                            User time (sec):     1828.362
                          System time (sec):       70.592
                         Elapsed time (sec):     1933.429
  
                   Maximum memory used (kb):     1943732.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3190485
                          Major page faults:           27
                 Voluntary context switches:       100666
