 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.14  02:11:56
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
   VRHFIN =Mn: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2025.2664 eV,  148.8529 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   54.938; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  569.085                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.798    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8287   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -50.4666628     23  2.000                                             
     1     -1.3605826     23  2.000                                             
     2     -3.3744729     23  2.300                                             
     2     -4.7350555     23  2.300                                             
     0     -4.1331431     23  2.300                                             
     0      7.6656591     23  2.300                                             
     3      9.5240782     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=           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=           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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Mn_pv 02Aug2007               :
 energy of atom  1       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (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!!)
 
 
 POSCAR: Mn  H  C  O                             
  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

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Mn  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.431  0.386  0.670- 170 1.81 152 1.98 136 2.01 142 2.08 146 2.17 158 2.27   8 3.01   3 3.07

   2  0.088  0.283  0.618- 165 2.07 135 2.07 140 2.10 134 2.11 141 2.16   7 2.99   3 3.00
   3  0.254  0.338  0.718- 136 2.04 148 2.06 135 2.08 141 2.08 142 2.23   2 3.00   1 3.07
   4  0.078  0.719  0.337- 155 2.06 149 2.07 145 2.10 139 2.11 161 2.19   6 3.00  11 3.04
   5  0.410  0.666  0.383- 138 2.07 168 2.07 143 2.11 137 2.12 144 2.17   6 3.00  10 3.01
   6  0.244  0.620  0.283- 151 2.07 139 2.07 144 2.11 138 2.11 145 2.17   5 3.00   4 3.00
   7  0.921  0.382  0.664- 134 2.05 164 2.08 160 2.11 154 2.11 140 2.18   2 2.99   9 3.00
   8  0.591  0.281  0.619- 147 2.03 153 2.05 158 2.08 159 2.13 152 2.16   9 3.00   1 3.01
   9  0.757  0.336  0.719- 166 2.05 154 2.06 153 2.12 159 2.12 160 2.17   8 3.00   7 3.00
  10  0.578  0.718  0.336- 167 2.06 137 2.07 163 2.11 157 2.12 143 2.16   5 3.01  12 3.02
  11  0.910  0.662  0.382- 150 2.06 156 2.07 161 2.10 155 2.12 162 2.17  12 3.01   4 3.04
  12  0.744  0.617  0.282- 169 2.06 157 2.07 162 2.11 156 2.12 163 2.17  11 3.01  10 3.02
  13  0.109  0.456  0.913-  62 1.09
  14  0.276  0.454  0.542-  63 1.09
  15  0.444  0.091  0.538-  64 1.09
  16  0.389  0.544  0.087-  65 1.09
  17  0.225  0.915  0.454-  66 1.09
  18  0.058  0.544  0.457-  67 1.09
  19  0.004  0.443  0.445-  74 1.09
  20  0.175  0.006  0.557-  75 1.09
  21  0.338  0.556  0.993-  76 1.09
  22  0.499  0.999  0.549-  77 1.09
  23  0.329  0.444  0.440-  78 1.09
  24  0.162  0.559  0.004-  79 1.09
  25  0.431  0.385  0.511- 122 1.09
  26  0.107  0.126  0.619-  81 1.09
  27  0.274  0.494  0.871-  82 1.09
  28  0.063  0.875  0.494- 125 1.09
  29  0.397  0.505  0.381-  84 1.09
  30  0.229  0.619  0.125-  85 1.09
  31  0.609  0.452  0.914- 104 1.09
  32  0.771  0.458  0.548- 105 1.09
  33  0.944  0.087  0.542- 106 1.09
  34  0.890  0.542  0.088- 107 1.09
  35  0.725  0.912  0.454- 108 1.09
  36  0.553  0.546  0.459- 109 1.09
  37  0.499  0.445  0.450- 116 1.09
  38  0.672  0.003  0.558- 117 1.09
  39  0.837  0.555  0.997- 118 1.09
  40  0.996  0.995  0.554- 119 1.09
  41  0.824  0.446  0.445- 120 1.09
  42  0.662  0.556  0.003- 121 1.09
  43  0.935  0.383  0.506-  80 1.09
  44  0.605  0.123  0.619- 123 1.09
  45  0.769  0.495  0.877- 124 1.09
  46  0.565  0.878  0.491-  83 1.09
  47  0.893  0.505  0.384- 126 1.09
  48  0.729  0.616  0.123- 127 1.09
  49  0.527  0.481  0.683- 170 0.98
  50  0.066  0.383  0.557- 134 1.35  80 1.41  57 1.43
  51  0.236  0.177  0.615- 135 1.34  81 1.41  58 1.43
  52  0.404  0.439  0.824- 136 1.35  82 1.41  56 1.42
  53  0.433  0.828  0.441- 137 1.35  83 1.41  60 1.43
  54  0.266  0.558  0.384- 138 1.35  84 1.41  61 1.43
  55  0.099  0.617  0.175- 139 1.35  85 1.41  59 1.43
  56  0.500  0.428  0.837- 104 1.40  52 1.42 128 1.48
  57  0.164  0.403  0.566-  63 1.41  50 1.43  87 1.48
  58  0.333  0.167  0.591-  64 1.41  51 1.43  88 1.48
  59  0.001  0.595  0.163- 107 1.41  55 1.43 131 1.47
  60  0.335  0.840  0.431-  66 1.41  53 1.43  90 1.47
  61  0.168  0.568  0.406-  67 1.41  54 1.43  91 1.47
  62  0.035  0.467  0.907-  13 1.09 110 1.39  98 1.41
  63  0.202  0.437  0.532-  14 1.09  69 1.39  57 1.41
  64  0.370  0.098  0.556-  15 1.09  70 1.40  58 1.41
  65  0.464  0.560  0.093-  16 1.09 113 1.39 101 1.41
  66  0.300  0.909  0.464-  17 1.09  72 1.40  60 1.41
  67  0.132  0.534  0.440-  18 1.09  73 1.39  61 1.41
  68  0.479  0.509  0.963- 104 1.40  76 1.41 113 1.48
  69  0.146  0.453  0.488-  63 1.39  74 1.41  73 1.48
  70  0.316  0.039  0.542-  64 1.40  75 1.41  72 1.48
  71  0.020  0.546  0.036- 107 1.39  79 1.41 110 1.48
  72  0.356  0.967  0.507-  66 1.40  77 1.41  70 1.48
  73  0.187  0.489  0.453-  67 1.39  78 1.41  69 1.48
  74  0.049  0.433  0.480-  19 1.09  80 1.38  69 1.41
  75  0.219  0.051  0.565-  20 1.09  81 1.38  70 1.41
  76  0.384  0.519  0.949-  21 1.09  82 1.39  68 1.41
  77  0.453  0.955  0.515-  22 1.09  83 1.39  72 1.41
  78  0.284  0.480  0.432-  23 1.09  84 1.38  73 1.41
  79  0.117  0.568  0.049-  24 1.09  85 1.38  71 1.41
  80  0.010  0.399  0.513-  43 1.09  74 1.38  50 1.41
  81  0.181  0.118  0.600-  26 1.09  75 1.38  51 1.41
  82  0.347  0.486  0.882-  27 1.09  76 1.39  52 1.41
  83  0.490  0.887  0.483-  46 1.09  77 1.39  53 1.41
  84  0.322  0.513  0.398-  29 1.09  78 1.38  54 1.41
  85  0.155  0.602  0.116-  30 1.09  79 1.38  55 1.41
  86  0.063  0.386  0.781- 148 1.28 140 1.30  98 1.47
  87  0.230  0.392  0.612- 146 1.26 141 1.30  57 1.48
  88  0.398  0.224  0.602- 147 1.27 142 1.30  58 1.48
  89  0.434  0.607  0.219- 151 1.28 143 1.30 101 1.47
  90  0.268  0.783  0.387- 149 1.28 144 1.30  60 1.47
  91  0.103  0.614  0.395- 150 1.28 145 1.30  61 1.47
  92  0.562  0.386  0.562- 152 1.35 122 1.41  99 1.43
  93  0.735  0.173  0.617- 153 1.34 123 1.41 100 1.43
  94  0.900  0.443  0.826- 154 1.35 124 1.41  98 1.43
  95  0.932  0.825  0.442- 155 1.34 125 1.41 102 1.43
  96  0.763  0.557  0.385- 156 1.34 126 1.41 103 1.43
  97  0.598  0.616  0.174- 157 1.34 127 1.41 101 1.43
  98  0.998  0.433  0.838-  62 1.41  94 1.43  86 1.47
  99  0.660  0.407  0.572- 105 1.41  92 1.43 129 1.48
 100  0.833  0.162  0.594- 106 1.41  93 1.43 130 1.47
 101  0.500  0.595  0.162-  65 1.41  97 1.43  89 1.47
 102  0.835  0.836  0.432- 108 1.41  95 1.43 132 1.47
 103  0.665  0.568  0.407- 109 1.41  96 1.43 133 1.47
 104  0.535  0.463  0.906-  31 1.09  68 1.40  56 1.40
 105  0.697  0.442  0.537-  32 1.09 111 1.39  99 1.41
 106  0.869  0.093  0.559-  33 1.09 112 1.39 100 1.41
 107  0.965  0.560  0.094-  34 1.09  71 1.39  59 1.41
 108  0.799  0.905  0.465-  35 1.09 114 1.39 102 1.41
 109  0.628  0.535  0.442-  36 1.09 115 1.39 103 1.41
 110  0.979  0.511  0.965-  62 1.39 118 1.41  71 1.48
 111  0.641  0.456  0.493- 105 1.39 116 1.41 115 1.48
 112  0.814  0.035  0.545- 106 1.39 117 1.41 114 1.47
 113  0.519  0.545  0.035-  65 1.39 121 1.41  68 1.48
 114  0.854  0.963  0.510- 108 1.39 119 1.41 112 1.47
 115  0.683  0.491  0.457- 109 1.39 120 1.41 111 1.48
 116  0.544  0.435  0.485-  37 1.09 122 1.39 111 1.41
 117  0.717  0.047  0.567-  38 1.09 123 1.38 112 1.41
 118  0.882  0.520  0.953-  39 1.09 124 1.38 110 1.41
 119  0.951  0.951  0.519-  40 1.09 125 1.38 114 1.41
 120  0.779  0.481  0.435-  41 1.09 126 1.38 115 1.41
 121  0.616  0.566  0.047-  42 1.09 127 1.38 113 1.41
 122  0.506  0.401  0.518-  25 1.09 116 1.39  92 1.41
 123  0.679  0.114  0.601-  44 1.09 117 1.38  93 1.41
 124  0.844  0.487  0.886-  45 1.09 118 1.38  94 1.41
 125  0.989  0.884  0.486-  28 1.09 119 1.38  95 1.41
 126  0.818  0.513  0.401-  47 1.09 120 1.38  96 1.41
 127  0.655  0.600  0.114-  48 1.09 121 1.38  97 1.41
 128  0.566  0.379  0.781- 166 1.28 158 1.29  56 1.48
 129  0.727  0.395  0.617- 164 1.27 159 1.30  99 1.48
 130  0.898  0.219  0.605- 165 1.28 160 1.30 100 1.47
 131  0.935  0.605  0.220- 169 1.28 161 1.30  59 1.47
 132  0.769  0.780  0.386- 167 1.28 162 1.30 102 1.47
 133  0.600  0.614  0.395- 168 1.28 163 1.30 103 1.47
 134  0.023  0.350  0.587-  50 1.35   7 2.05   2 2.11
 135  0.194  0.240  0.650-  51 1.34   2 2.07   3 2.08
 136  0.364  0.408  0.760-  52 1.35   1 2.01   3 2.04
 137  0.474  0.764  0.413-  53 1.35  10 2.07   5 2.12
 138  0.308  0.588  0.350-  54 1.35   5 2.07   6 2.11
 139  0.140  0.652  0.239-  55 1.35   6 2.07   4 2.11
 140  0.031  0.355  0.717-  86 1.30   2 2.10   7 2.18
 141  0.194  0.364  0.647-  87 1.30   3 2.08   2 2.16
 142  0.368  0.289  0.636-  88 1.30   1 2.08   3 2.23
 143  0.465  0.642  0.284-  89 1.30   5 2.11  10 2.16
 144  0.299  0.718  0.358-  90 1.30   6 2.11   5 2.17
 145  0.133  0.644  0.361-  91 1.30   4 2.10   6 2.17
 146  0.317  0.409  0.617-  87 1.26   1 2.17
 147  0.483  0.209  0.578-  88 1.27   8 2.03
 148  0.150  0.378  0.794-  86 1.28   3 2.06
 149  0.182  0.796  0.378-  90 1.28   4 2.07
 150  0.017  0.623  0.417-  91 1.28  11 2.06
 151  0.349  0.583  0.206-  89 1.28   6 2.07
 152  0.521  0.349  0.590-  92 1.35   1 1.98   8 2.16
 153  0.694  0.237  0.652-  93 1.34   8 2.05   9 2.12
 154  0.859  0.414  0.763-  94 1.35   9 2.06   7 2.11
 155  0.973  0.761  0.414-  95 1.34   4 2.06  11 2.12
 156  0.805  0.586  0.350-  96 1.34  11 2.07  12 2.12
 157  0.640  0.650  0.237-  97 1.34  12 2.07  10 2.12
 158  0.532  0.341  0.719- 128 1.29   8 2.08   1 2.27
 159  0.696  0.361  0.647- 129 1.30   9 2.12   8 2.13
 160  0.865  0.283  0.638- 130 1.30   7 2.11   9 2.17
 161  0.967  0.639  0.284- 131 1.30  11 2.10   4 2.19
 162  0.799  0.715  0.357- 132 1.30  12 2.11  11 2.17
 163  0.632  0.643  0.359- 133 1.30  10 2.11  12 2.17
 164  0.812  0.418  0.625- 129 1.27   7 2.08
 165  0.984  0.206  0.583- 130 1.28   2 2.07
 166  0.654  0.376  0.795- 128 1.28   9 2.05
 167  0.684  0.793  0.376- 132 1.28  10 2.06
 168  0.515  0.625  0.419- 133 1.28   5 2.07
 169  0.850  0.582  0.207- 131 1.28  12 2.06
 170  0.484  0.473  0.714-  49 0.98   1 1.81
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035792  0.000000 -0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    470
   number of dos      NEDOS =    301   number of ions     NIONS =    170
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15990
   dimension x,y,z NGX =   108 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   216 NGYF=  336 NGZF=  336
   support grid    NGXF=   216 NGYF=  336 NGZF=  336
   ions per type =              12  37  84  37
 NGX,Y,Z   is equivalent  to a cutoff of  12.85, 12.69, 12.69 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.71, 25.39, 25.39 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   104 NGY =  164 NGZ =  164
 SYSTEM =  unknown system                          
 POSCAR =  Mn  H  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  25.97 40.91 40.91*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   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
 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 =****** mass=  -0.446E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  54.94  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  13.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     751.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.53E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      34.45       232.48
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.825547  1.560057  9.272745  0.681528
  Thomas-Fermi vector in A             =   1.937424
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 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
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           94
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     5856.52
      direct lattice vectors                 reciprocal lattice vectors
    13.969500000  0.000000000  0.000000000     0.071584523  0.000000125 -0.000000216
    -0.000038401 22.002200000  0.000000000     0.000000000  0.045450000  0.026241628
     0.000076802-11.001432561 19.054272131     0.000000000  0.000000000  0.052481669

  length of vectors
    13.969500000 22.002200000 22.002200000     0.071584523  0.052481669  0.052481669


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     5856.52
      direct lattice vectors                 reciprocal lattice vectors
    13.969500000  0.000000000  0.000000000     0.071584523  0.000000125 -0.000000216
    -0.000038401 22.002200000  0.000000000     0.000000000  0.045450000  0.026241628
     0.000076802-11.001432561 19.054272131     0.000000000  0.000000000  0.052481669

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.03579226  0.00000006 -0.00000011       0.500
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.43124116  0.38612040  0.67006076
   0.08751161  0.28316623  0.61829494
   0.25415497  0.33785180  0.71760862
   0.07755981  0.71890459  0.33722359
   0.41038664  0.66566826  0.38263073
   0.24422936  0.61950771  0.28272977
   0.92147634  0.38203240  0.66387474
   0.59134065  0.28069154  0.61949309
   0.75733760  0.33564222  0.71927334
   0.57755051  0.71812959  0.33587271
   0.91011247  0.66243906  0.38215629
   0.74353499  0.61696451  0.28185753
   0.10909606  0.45602082  0.91301939
   0.27623936  0.45356467  0.54181130
   0.44375906  0.09143376  0.53762851
   0.38887607  0.54354812  0.08695635
   0.22492862  0.91542893  0.45393547
   0.05770327  0.54439377  0.45707597
   0.00355151  0.44294083  0.44545496
   0.17519793  0.00625226  0.55689506
   0.33796880  0.55552528  0.99278418
   0.49896390  0.99907719  0.54873363
   0.32890893  0.44411053  0.44005984
   0.16180258  0.55889383  0.00430979
   0.43088983  0.38522986  0.51108748
   0.10696212  0.12640569  0.61876517
   0.27373937  0.49448879  0.87137571
   0.06335485  0.87488890  0.49440566
   0.39681879  0.50546592  0.38115967
   0.22917099  0.61930110  0.12468437
   0.60899726  0.45236769  0.91387957
   0.77122986  0.45814699  0.54759793
   0.94356790  0.08655910  0.54154679
   0.89040510  0.54240911  0.08785799
   0.72465587  0.91212687  0.45446606
   0.55348693  0.54609866  0.45904404
   0.49869233  0.44452780  0.44998045
   0.67243905  0.00252431  0.55787647
   0.83705034  0.55462438  0.99696802
   0.99637250  0.99545755  0.55401749
   0.82419721  0.44589556  0.44489235
   0.66156635  0.55649699  0.00283401
   0.93485564  0.38345394  0.50599414
   0.60476590  0.12295786  0.61895516
   0.76937698  0.49462472  0.87657875
   0.56489323  0.87834798  0.49066319
   0.89294462  0.50459163  0.38381419
   0.72949527  0.61635001  0.12305272
   0.52652178  0.48132973  0.68341944
   0.06583428  0.38342284  0.55684258
   0.23600197  0.17701948  0.61469522
   0.40405552  0.43941327  0.82411072
   0.43313132  0.82809461  0.44081925
   0.26631175  0.55808709  0.38373127
   0.09857262  0.61711085  0.17483691
   0.50043181  0.42801789  0.83698238
   0.16437038  0.40321119  0.56597386
   0.33299051  0.16669120  0.59132146
   0.00092704  0.59481376  0.16335339
   0.33508709  0.83974833  0.43100938
   0.16848210  0.56823777  0.40552638
   0.03469546  0.46666814  0.90658882
   0.20150442  0.43729524  0.53150600
   0.36991811  0.09771302  0.55580501
   0.46350151  0.56015112  0.09339848
   0.29954181  0.90891505  0.46405236
   0.13196440  0.53362290  0.43972344
   0.47924303  0.50922425  0.96328581
   0.14609183  0.45275276  0.48826793
   0.31553311  0.03905879  0.54235659
   0.01991111  0.54628192  0.03628110
   0.35597969  0.96734720  0.50652735
   0.18719525  0.48889030  0.45309209
   0.04877553  0.43280216  0.47986929
   0.21939214  0.05074541  0.56540916
   0.38365346  0.51925434  0.94948523
   0.45290434  0.95479611  0.51496430
   0.28390245  0.47970154  0.43151373
   0.11658313  0.56799938  0.04854239
   0.00989197  0.39924614  0.51315894
   0.18087608  0.11758400  0.60036877
   0.34723225  0.48561601  0.88174977
   0.49022778  0.88748306  0.48311161
   0.32227847  0.51333765  0.39813066
   0.15469661  0.60217250  0.11561764
   0.06326604  0.38636113  0.78070786
   0.23022213  0.39171806  0.61194203
   0.39816546  0.22425667  0.60198888
   0.43447127  0.60659480  0.21948779
   0.26844986  0.78252031  0.38688856
   0.10257083  0.61404933  0.39459917
   0.56210399  0.38557162  0.56161631
   0.73535769  0.17307466  0.61655727
   0.90027227  0.44286881  0.82640312
   0.93243478  0.82494382  0.44247138
   0.76305607  0.55719577  0.38493467
   0.59846024  0.61562191  0.17353799
   0.99805449  0.43251753  0.83780791
   0.66003806  0.40716876  0.57182085
   0.83285877  0.16191543  0.59420585
   0.50021836  0.59469798  0.16225285
   0.83483582  0.83644159  0.43168062
   0.66510402  0.56819081  0.40667048
   0.53544566  0.46349363  0.90604196
   0.69662448  0.44155617  0.53734249
   0.86942272  0.09311423  0.55916699
   0.96455380  0.56003412  0.09447068
   0.79877727  0.90538690  0.46541426
   0.62782037  0.53478128  0.44191559
   0.97914496  0.51062418  0.96483665
   0.64119472  0.45582599  0.49321800
   0.81396968  0.03491646  0.54525253
   0.51918954  0.54541053  0.03504831
   0.85448068  0.96347592  0.50952091
   0.68251790  0.49075816  0.45673589
   0.54413254  0.43508629  0.48476373
   0.71733836  0.04691726  0.56704186
   0.88229549  0.51973003  0.95264358
   0.95108248  0.95119846  0.51903321
   0.77937185  0.48084157  0.43524990
   0.61626816  0.56615871  0.04720359
   0.50572716  0.40136522  0.51811688
   0.67912940  0.11388802  0.60149503
   0.84399518  0.48686899  0.88561819
   0.98889914  0.88407989  0.48644052
   0.81832127  0.51304772  0.40064768
   0.65468086  0.60002489  0.11417492
   0.56589030  0.37948032  0.78108573
   0.72666436  0.39525194  0.61692622
   0.89760277  0.21931053  0.60513883
   0.93547488  0.60543589  0.22029600
   0.76904043  0.77951487  0.38596174
   0.60030232  0.61417293  0.39493453
   0.02340373  0.34965028  0.58656137
   0.19428321  0.24035860  0.65030876
   0.36397132  0.40806940  0.75955512
   0.47367749  0.76422201  0.41276675
   0.30753253  0.58798698  0.34986327
   0.13976998  0.65183679  0.23857379
   0.03069104  0.35464647  0.71703867
   0.19433153  0.36379385  0.64691529
   0.36783938  0.28885641  0.63580597
   0.46515143  0.64159424  0.28361986
   0.29894915  0.71834275  0.35800528
   0.13349204  0.64447078  0.36094163
   0.31742570  0.40892823  0.61706424
   0.48344634  0.20926374  0.57844036
   0.14970711  0.37824599  0.79409331
   0.18249770  0.79593224  0.37774993
   0.01669364  0.62283674  0.41733371
   0.34879535  0.58343312  0.20606245
   0.52119390  0.34940830  0.58957697
   0.69446430  0.23672178  0.65176512
   0.85921596  0.41366622  0.76257859
   0.97333959  0.76118894  0.41352354
   0.80509292  0.58593188  0.35033351
   0.63998831  0.64955167  0.23716781
   0.53180629  0.34127546  0.71862467
   0.69581261  0.36101531  0.64681768
   0.86541693  0.28316248  0.63848936
   0.96662033  0.63937855  0.28428795
   0.79917177  0.71527506  0.35704486
   0.63151917  0.64251399  0.35935878
   0.81237181  0.41767381  0.62536789
   0.98351288  0.20616901  0.58250611
   0.65361490  0.37581544  0.79537701
   0.68385924  0.79338007  0.37568898
   0.51502286  0.62521446  0.41890396
   0.84986123  0.58202642  0.20663870
   0.48410561  0.47272362  0.71360795
 
 position of ions in cartesian coordinates  (Angst):
   6.02426000  1.12387000 12.76752000
   1.22253000 -0.57185000 11.78116000
   3.55046000 -0.46124000 13.67351000
   1.08347000 12.10754000  6.42555000
   5.73290000 10.43668000  7.29075000
   3.41176000 10.52010000  5.38721000
  12.87260000  1.10198000 12.64965000
   8.26077000 -0.63948000 11.80399000
  10.57967000 -0.52817000 13.70523000
   8.06809000 12.10535000  6.39981000
  12.71382000 10.37085000  7.28171000
  10.38681000 10.47374000  5.37059000
   1.52407000 -0.01106000 17.39692000
   3.85895000  4.01872000 10.32382000
   6.19913000 -3.90294000 10.24412000
   5.43239000 11.00261000  1.65689000
   3.14214000 15.14751000  8.64941000
   0.80610000  6.94937000  8.70925000
   0.04963000  4.84503000  8.48782000
   2.44747000 -5.98908000 10.61123000
   4.72131000  1.30073000 18.91678000
   6.97028000 15.94504000 10.45572000
   4.59471000  4.93012000  8.38502000
   2.26028000 12.24948000  0.08212000
   6.01934000  2.85321000  9.73840000
   1.49425000 -4.02610000 11.79012000
   3.82405000  1.29346000 16.60343000
   0.88504000 13.81031000  9.42054000
   5.54337000  6.92806000  7.26272000
   3.20139000 12.25428000  2.37577000
   8.50744000 -0.10090000 17.41331000
  10.77372000  4.05588000 10.43408000
  13.18121000 -4.05330000 10.31878000
  12.43850000 10.96763000  1.67407000
  10.12308000 15.06902000  8.65952000
   7.73195000  6.96523000  8.74675000
   6.96650000  4.83016000  8.57405000
   9.39368000 -6.08190000 10.62993000
  11.69323000  1.23488000 18.99650000
  13.91883000 15.80727000 10.55640000
  11.51364000  4.91623000  8.47710000
   9.24173000 12.21298000  0.05400000
  13.05949000  2.87017000  9.64135000
   8.44832000 -4.10405000 11.79374000
  10.74786000  1.23921000 16.70257000
   7.89128000 13.92759000  9.34923000
  12.47400000  6.87962000  7.31330000
  10.19067000 12.20730000  2.34468000
   7.35528000  3.07172000 13.02206000
   0.91970000  2.31008000 10.61023000
   3.29687000 -2.86771000 11.71257000
   5.64450000  0.60166000 15.70283000
   6.05063000 13.37026000  8.39949000
   3.72025000  8.05755000  7.31172000
   1.37700000 11.65434000  3.33139000
   6.99083000  0.20933000 15.94809000
   2.29620000  2.64501000 10.78422000
   4.65175000 -2.83781000 11.26720000
   0.01294000 11.29009000  3.11258000
   4.68100000 13.73459000  8.21257000
   2.35362000  8.04111000  7.72701000
   0.48473000  0.29395000 17.27439000
   2.81494000  3.77413000 10.12746000
   5.16761000 -3.96475000 10.59046000
   6.47487000 11.29704000  1.77964000
   4.18445000 14.89289000  8.84218000
   1.84349000  6.90329000  8.37861000
   6.69484000  0.60653000 18.35471000
   2.04085000  4.58991000  9.30359000
   4.40788000 -5.10732000 10.33421000
   0.27813000 11.62026000  0.69131000
   4.97286000 15.71124000  9.65151000
   2.61504000  5.77200000  8.63334000
   0.68139000  4.24335000  9.14356000
   3.06484000 -5.10380000 10.77346000
   5.35950000  0.97904000 18.09175000
   6.32685000 15.34227000  9.81227000
   3.96599000  5.80722000  8.22218000
   1.62859000 11.96320000  0.92494000
   0.13821000  3.13881000  9.77787000
   2.52679000 -4.01781000 11.43959000
   4.85071000  0.98411000 16.80110000
   6.84824000 14.21166000  9.20534000
   4.50208000  6.91455000  7.58609000
   2.16102000 11.97716000  2.20301000
   0.88384000 -0.08811000 14.87582000
   3.21612000  1.88642000 11.66011000
   5.56221000 -1.68860000 11.47046000
   6.06934000 10.93174000  4.18218000
   3.75011000 12.96084000  7.37188000
   1.43287000  9.16928000  7.51880000
   7.85234000  2.30484000 10.70119000
  10.27262000 -2.97499000 11.74805000
  12.57640000  0.65247000 15.74651000
  13.02565000 13.28276000  8.43097000
  10.65952000  8.02470000  7.33465000
   8.36018000 11.63587000  3.30664000
  13.94237000  0.29925000 15.96382000
   9.22043000  2.66776000 10.89563000
  11.63466000 -2.97462000 11.32216000
   6.98779000 11.29965000  3.09161000
  11.66224000 13.65445000  8.22536000
   9.29118000  8.02749000  7.74881000
   7.47996000  0.23012000 17.26397000
   9.73152000  3.80367000 10.23867000
  12.14544000 -4.10292000 10.65452000
  13.47432000 11.28267000  1.80007000
  11.15852000 14.80028000  8.86813000
   8.77035000  6.90466000  8.42038000
  13.67822000  0.62027000 18.38426000
   8.95719000  4.60307000  9.39791000
  11.37079000 -5.23032000 10.38939000
   7.25280000 11.61465000  0.66782000
  11.93667000 15.59313000  9.70855000
   9.53445000  5.77301000  8.70277000
   7.60128000  4.23976000  9.23682000
  10.02090000 -5.20599000 10.80457000
  12.32528000  0.95476000 18.15193000
  13.28615000 15.21835000  9.88980000
  10.88745000  5.79120000  8.29337000
   8.60894000 11.93743000  0.89943000
   7.06478000  3.13089000  9.87234000
   9.48714000 -4.11152000 11.46105000
  11.79024000  0.96912000 16.87481000
  13.81443000 14.10016000  9.26877000
  11.43155000  6.88048000  7.63405000
   9.14555000 11.94578000  2.17552000
   7.90525000 -0.24366000 14.88302000
  10.15117000  1.90934000 11.75508000
  12.53910000 -1.83208000 11.53048000
  13.06811000 10.89735000  4.19758000
  10.74311000 12.90491000  7.35422000
   8.38593000  9.16831000  7.52519000
   0.32697000  1.24006000 11.17650000
   2.71408000 -1.86591000 12.39116000
   5.08454000  0.62223000 14.47277000
   6.61704000 12.27354000  7.86497000
   4.29608000  9.08801000  6.66639000
   1.95251000 11.71719000  4.54585000
   0.42878000 -0.08545000 13.66265000
   2.71475000  0.88727000 12.32650000
   5.13857000 -0.63930000 12.11482000
   6.49793000 10.99626000  5.40417000
   4.17617000 11.86655000  6.82153000
   1.86482000 10.20890000  6.87748000
   4.43431000  2.20873000 11.75771000
   6.75354000 -1.75941000 11.02176000
   2.09138000 -0.41392000 15.13087000
   2.54940000 13.35647000  7.19775000
   0.23321000  9.11251000  7.95199000
   4.87249000 10.56983000  3.92637000
   7.28085000  1.20156000 11.23396000
   9.70136000 -1.96195000 12.41891000
  12.00286000  0.71211000 14.53038000
  13.59707000 12.19848000  7.87939000
  11.24675000  9.03762000  6.67535000
   8.94031000 11.68238000  4.51906000
   7.42911000 -0.39709000 13.69287000
   9.72019000  0.82721000 12.32464000
  12.08948000 -0.79410000 12.16595000
  13.50320000 10.94016000  5.41690000
  11.16403000 11.80962000  6.80323000
   8.82201000 10.18326000  6.84732000
  11.34846000  2.30980000 11.91593000
  13.73922000 -1.87223000 11.09923000
   9.13072000 -0.48152000 15.15533000
   9.55317000 13.32299000  7.15848000
   7.19462000  9.14755000  7.98191000
  11.87213000 10.53254000  3.93735000
   6.76275000  2.55025000 13.59728000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  157633
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:  157572

 maximum and minimum number of plane-waves per node :     15790    15720

 maximum number of plane-waves:    157633
 maximum index in each direction: 
   IXMAX=   25   IYMAX=   40   IZMAX=   40
   IXMIN=  -26   IYMIN=  -40   IZMIN=  -40

 NGX is ok and might be reduce to 104
 NGY is ok and might be reduce to 162
 NGZ is ok and might be reduce to 162

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


 total amount of memory used by VASP on root node   312793. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      61100. kBytes
   fftplans  :      19843. kBytes
   grid      :      57571. kBytes
   one-center:        528. kBytes
   wavefun   :     143751. kBytes
 
     INWAV:  cpu time   14.4156: real time   14.4234
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 51   NGY = 81   NGZ = 81
  (NGX  =216   NGY  =336   NGZ  =336)
  gives a total of 334611 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          772 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.098
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0091: real time    0.0091


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


    POTLOK:  cpu time    0.8175: real time    0.8176
    SETDIJ:  cpu time    0.0298: real time    0.0298
    TRIAL :  cpu time   25.1892: real time   25.1999
    CORREC:  cpu time    7.4059: real time    7.4078
    CHARGE:  cpu time    1.7594: real time    1.7595
    --------------------------------------------
      LOOP:  cpu time   35.2461: real time   35.2594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1265146E+04  (-0.2930184E-08)
 number of electron     751.0000005 magnetization      -0.9999990
 augmentation part      121.1107746 magnetization      -0.5066017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       485.39056260
  Ewald energy   TEWEN  =     96473.26387132
  -Hartree energ DENC   =   -142711.88488299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3141.73100810
  PAW double counting   =     75925.41571664   -76707.44666778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10994.51386027
  atomic energy  EATOM  =     53122.89792705
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.14632533 eV

  energy without entropy =    -1265.14632533  energy(sigma->0) =    -1265.14632533


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




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


    POTLOK:  cpu time    0.8086: real time    0.8089
    SETDIJ:  cpu time    0.0296: real time    0.0296
    TRIAL :  cpu time   25.1701: real time   25.1750
    CORREC:  cpu time    7.4167: real time    7.4182
    CHARGE:  cpu time    1.7558: real time    1.7563
    --------------------------------------------
      LOOP:  cpu time   35.1814: real time   35.1887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3230525E-08  (-0.2163322E-08)
 number of electron     751.0000005 magnetization      -0.9999990
 augmentation part      121.1107771 magnetization      -0.5066019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       485.39056260
  Ewald energy   TEWEN  =     96473.26387132
  -Hartree energ DENC   =   -142711.88484419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3141.73099872
  PAW double counting   =     75925.42448181   -76707.45543461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10994.51388802
  atomic energy  EATOM  =     53122.89792705
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.14632533 eV

  energy without entropy =    -1265.14632533  energy(sigma->0) =    -1265.14632533


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


  average scaling for gradient   1.0851


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -78.0538       2 -76.9598       3 -76.9238       4 -76.9865       5 -77.0081
       6 -76.9993       7 -77.0101       8 -77.0282       9 -77.0040      10 -77.0056
      11 -76.9920      12 -77.0192      13 -40.3629      14 -40.3163      15 -40.3896
      16 -40.3871      17 -40.3935      18 -40.3710      19 -40.5336      20 -40.5814
      21 -40.5435      22 -40.5737      23 -40.5667      24 -40.5533      25 -40.4768
      26 -40.4464      27 -40.4225      28 -40.4351      29 -40.4295      30 -40.4183
      31 -40.3510      32 -40.5085      33 -40.4067      34 -40.3817      35 -40.4088
      36 -40.4532      37 -40.6723      38 -40.5928      39 -40.5432      40 -40.5815
      41 -40.6284      42 -40.5518      43 -40.4169      44 -40.4744      45 -40.3698
      46 -40.4329      47 -40.4739      48 -40.4287      49 -42.3002      50 -58.6066
      51 -58.6977      52 -58.6740      53 -58.6849      54 -58.6636      55 -58.6733
      56 -57.4223      57 -57.3531      58 -57.4989      59 -57.4437      60 -57.4605
      61 -57.4291      62 -57.1678      63 -57.1174      64 -57.2213      65 -57.2058
      66 -57.2072      67 -57.1680      68 -57.2891      69 -57.2287      70 -57.3076
      71 -57.2718      72 -57.2989      73 -57.2577      74 -57.2101      75 -57.2791
      76 -57.2456      77 -57.2777      78 -57.2571      79 -57.2586      80 -57.0096
      81 -57.0623      82 -57.0638      83 -57.0542      84 -57.0428      85 -57.0411
      86 -60.2321      87 -60.0424      88 -60.3456      89 -60.2756      90 -60.2740
      91 -60.2585      92 -58.8345      93 -58.6884      94 -58.6499      95 -58.6879
      96 -58.7364      97 -58.6848      98 -57.4167      99 -57.6644     100 -57.4582
     101 -57.4567     102 -57.4612     103 -57.5041     104 -57.1567     105 -57.3425
     106 -57.2111     107 -57.1843     108 -57.2059     109 -57.2761     110 -57.2624
     111 -57.4692     112 -57.2949     113 -57.2850     114 -57.2902     115 -57.3729
     116 -57.3993     117 -57.2878     118 -57.2436     119 -57.2809     120 -57.3395
     121 -57.2650     122 -57.2032     123 -57.0779     124 -57.0168     125 -57.0581
     126 -57.1049     127 -57.0494     128 -60.1645     129 -60.4052     130 -60.2736
     131 -60.2607     132 -60.2867     133 -60.2996     134 -78.7667     135 -78.8487
     136 -79.0997     137 -78.7838     138 -78.7752     139 -78.7951     140 -79.1883
     141 -79.0457     142 -79.3494     143 -79.2391     144 -79.2317     145 -79.2237
     146 -78.5537     147 -78.9416     148 -78.8411     149 -78.8696     150 -78.8668
     151 -78.8762     152 -79.0894     153 -78.8104     154 -78.7825     155 -78.7969
     156 -78.8084     157 -78.7873     158 -79.0537     159 -79.3675     160 -79.2344
     161 -79.2128     162 -79.2521     163 -79.2529     164 -78.9758     165 -78.8768
     166 -78.8034     167 -78.8895     168 -78.8970     169 -78.8708     170 -78.0040
 
 
 
 E-fermi :  -2.4683     XC(G=0):  -3.2646     alpha+bet : -2.5072


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.3717      1.00000
      2     -53.2707      1.00000
      3     -52.9391      1.00000
      4     -52.7786      1.00000
      5     -52.7691      1.00000
      6     -52.7651      1.00000
      7     -52.7464      1.00000
      8     -52.7137      1.00000
      9     -52.5837      1.00000
     10     -52.5745      1.00000
     11     -52.5620      1.00000
     12     -52.5495      1.00000
     13     -52.5194      1.00000
     14     -52.5136      1.00000
     15     -52.4984      1.00000
     16     -52.4944      1.00000
     17     -52.4824      1.00000
     18     -52.4538      1.00000
     19     -48.0426      1.00000
     20     -48.0318      1.00000
     21     -48.0305      1.00000
     22     -48.0242      1.00000
     23     -48.0130      1.00000
     24     -47.9342      1.00000
     25     -47.8727      1.00000
     26     -47.8499      1.00000
     27     -47.8429      1.00000
     28     -47.8379      1.00000
     29     -47.8283      1.00000
     30     -47.8154      1.00000
     31     -47.7748      1.00000
     32     -47.7682      1.00000
     33     -47.7577      1.00000
     34     -47.7531      1.00000
     35     -47.7470      1.00000
     36     -47.6984      1.00000
     37     -25.6435      1.00000
     38     -25.6014      1.00000
     39     -25.5439      1.00000
     40     -25.5410      1.00000
     41     -25.5370      1.00000
     42     -25.5264      1.00000
     43     -25.4854      1.00000
     44     -25.4759      1.00000
     45     -25.4588      1.00000
     46     -25.4529      1.00000
     47     -25.3995      1.00000
     48     -25.2826      1.00000
     49     -23.9549      1.00000
     50     -23.8853      1.00000
     51     -23.8000      1.00000
     52     -23.7774      1.00000
     53     -23.7769      1.00000
     54     -23.7655      1.00000
     55     -23.7406      1.00000
     56     -23.7141      1.00000
     57     -23.7136      1.00000
     58     -23.7014      1.00000
     59     -23.6783      1.00000
     60     -23.6552      1.00000
     61     -23.2486      1.00000
     62     -23.1740      1.00000
     63     -23.1514      1.00000
     64     -23.1315      1.00000
     65     -23.1297      1.00000
     66     -23.1235      1.00000
     67     -23.1186      1.00000
     68     -23.1128      1.00000
     69     -23.0805      1.00000
     70     -23.0724      1.00000
     71     -23.0423      1.00000
     72     -22.9312      1.00000
     73     -21.8252      1.00000
     74     -20.0042      1.00000
     75     -19.9223      1.00000
     76     -19.8951      1.00000
     77     -19.8900      1.00000
     78     -19.8808      1.00000
     79     -19.8608      1.00000
     80     -19.3819      1.00000
     81     -19.2962      1.00000
     82     -19.2820      1.00000
     83     -19.2702      1.00000
     84     -19.2602      1.00000
     85     -19.2333      1.00000
     86     -17.6109      1.00000
     87     -17.5235      1.00000
     88     -17.5019      1.00000
     89     -17.4769      1.00000
     90     -17.4724      1.00000
     91     -17.4374      1.00000
     92     -17.3728      1.00000
     93     -17.3099      1.00000
     94     -17.2750      1.00000
     95     -17.2726      1.00000
     96     -17.2455      1.00000
     97     -17.2268      1.00000
     98     -17.0862      1.00000
     99     -17.0162      1.00000
    100     -16.9945      1.00000
    101     -16.9887      1.00000
    102     -16.9765      1.00000
    103     -16.9530      1.00000
    104     -15.9412      1.00000
    105     -15.8479      1.00000
    106     -15.8352      1.00000
    107     -15.8048      1.00000
    108     -15.7801      1.00000
    109     -15.7530      1.00000
    110     -14.5526      1.00000
    111     -14.4865      1.00000
    112     -14.4634      1.00000
    113     -14.4457      1.00000
    114     -14.4303      1.00000
    115     -14.4024      1.00000
    116     -14.1388      1.00000
    117     -14.0880      1.00000
    118     -14.0564      1.00000
    119     -14.0483      1.00000
    120     -14.0152      1.00000
    121     -13.9642      1.00000
    122     -13.6236      1.00000
    123     -13.5227      1.00000
    124     -13.4985      1.00000
    125     -13.4349      1.00000
    126     -13.4191      1.00000
    127     -13.3528      1.00000
    128     -13.1826      1.00000
    129     -13.1180      1.00000
    130     -13.1006      1.00000
    131     -13.0934      1.00000
    132     -13.0705      1.00000
    133     -13.0446      1.00000
    134     -12.6498      1.00000
    135     -12.5733      1.00000
    136     -12.5572      1.00000
    137     -12.4754      1.00000
    138     -12.4478      1.00000
    139     -12.3769      1.00000
    140     -12.3682      1.00000
    141     -12.2684      1.00000
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    470       2.6117      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.7680      1.00000
      2     -52.7660      1.00000
      3     -52.7640      1.00000
      4     -52.7597      1.00000
      5     -52.7502      1.00000
      6     -52.6573      1.00000
      7     -52.5758      1.00000
      8     -52.5747      1.00000
      9     -52.5698      1.00000
     10     -52.5628      1.00000
     11     -52.5581      1.00000
     12     -52.5415      1.00000
     13     -52.5042      1.00000
     14     -52.4975      1.00000
     15     -52.4956      1.00000
     16     -52.4914      1.00000
     17     -52.4892      1.00000
     18     -52.4344      1.00000
     19     -49.8126      1.00000
     20     -49.3324      1.00000
     21     -48.6405      1.00000
     22     -48.0415      1.00000
     23     -48.0332      1.00000
     24     -48.0319      1.00000
     25     -48.0109      1.00000
     26     -47.9859      1.00000
     27     -47.8559      1.00000
     28     -47.8469      1.00000
     29     -47.8431      1.00000
     30     -47.8222      1.00000
     31     -47.8020      1.00000
     32     -47.7719      1.00000
     33     -47.7602      1.00000
     34     -47.7595      1.00000
     35     -47.7423      1.00000
     36     -47.7226      1.00000
     37     -25.6648      1.00000
     38     -25.6013      1.00000
     39     -25.5876      1.00000
     40     -25.5435      1.00000
     41     -25.5385      1.00000
     42     -25.5225      1.00000
     43     -25.4896      1.00000
     44     -25.4721      1.00000
     45     -25.4605      1.00000
     46     -25.4590      1.00000
     47     -25.3844      1.00000
     48     -25.2664      1.00000
     49     -23.9687      1.00000
     50     -23.9047      1.00000
     51     -23.8074      1.00000
     52     -23.7788      1.00000
     53     -23.7778      1.00000
     54     -23.7641      1.00000
     55     -23.7406      1.00000
     56     -23.7171      1.00000
     57     -23.7154      1.00000
     58     -23.7006      1.00000
     59     -23.6788      1.00000
     60     -23.6551      1.00000
     61     -23.2724      1.00000
     62     -23.2269      1.00000
     63     -23.1485      1.00000
     64     -23.1357      1.00000
     65     -23.1313      1.00000
     66     -23.1197      1.00000
     67     -23.1175      1.00000
     68     -23.1042      1.00000
     69     -23.0956      1.00000
     70     -23.0706      1.00000
     71     -23.0251      1.00000
     72     -22.9076      1.00000
     73     -21.7462      1.00000
     74     -20.0068      1.00000
     75     -19.9224      1.00000
     76     -19.8964      1.00000
     77     -19.8911      1.00000
     78     -19.8811      1.00000
     79     -19.8610      1.00000
     80     -19.3837      1.00000
     81     -19.2962      1.00000
     82     -19.2840      1.00000
     83     -19.2716      1.00000
     84     -19.2605      1.00000
     85     -19.2333      1.00000
     86     -17.6136      1.00000
     87     -17.5244      1.00000
     88     -17.5041      1.00000
     89     -17.4780      1.00000
     90     -17.4741      1.00000
     91     -17.4367      1.00000
     92     -17.3750      1.00000
     93     -17.3104      1.00000
     94     -17.2773      1.00000
     95     -17.2731      1.00000
     96     -17.2462      1.00000
     97     -17.2271      1.00000
     98     -17.0876      1.00000
     99     -17.0163      1.00000
    100     -16.9958      1.00000
    101     -16.9905      1.00000
    102     -16.9766      1.00000
    103     -16.9528      1.00000
    104     -15.9433      1.00000
    105     -15.8512      1.00000
    106     -15.8347      1.00000
    107     -15.8061      1.00000
    108     -15.7821      1.00000
    109     -15.7529      1.00000
    110     -14.5551      1.00000
    111     -14.4882      1.00000
    112     -14.4690      1.00000
    113     -14.4471      1.00000
    114     -14.4313      1.00000
    115     -14.4040      1.00000
    116     -14.1397      1.00000
    117     -14.0918      1.00000
    118     -14.0584      1.00000
    119     -14.0512      1.00000
    120     -14.0172      1.00000
    121     -13.9653      1.00000
    122     -13.6249      1.00000
    123     -13.5264      1.00000
    124     -13.4988      1.00000
    125     -13.4377      1.00000
    126     -13.4200      1.00000
    127     -13.3533      1.00000
    128     -13.1849      1.00000
    129     -13.1195      1.00000
    130     -13.1028      1.00000
    131     -13.0946      1.00000
    132     -13.0706      1.00000
    133     -13.0472      1.00000
    134     -12.6512      1.00000
    135     -12.5769      1.00000
    136     -12.5597      1.00000
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    138     -12.4378      1.00000
    139     -12.3792      1.00000
    140     -12.3685      1.00000
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    142     -12.2395      1.00000
    143     -12.0369      1.00000
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    145     -11.9462      1.00000
    146     -11.6429      1.00000
    147     -11.5944      1.00000
    148     -11.5484      1.00000
    149     -11.4559      1.00000
    150     -11.3842      1.00000
    151     -11.3819      1.00000
    152     -11.1172      1.00000
    153     -11.1024      1.00000
    154     -11.0249      1.00000
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    157     -10.9262      1.00000
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    159     -10.8272      1.00000
    160     -10.8122      1.00000
    161     -10.7652      1.00000
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    165     -10.6834      1.00000
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    167     -10.6380      1.00000
    168     -10.6156      1.00000
    169     -10.5334      1.00000
    170     -10.5083      1.00000
    171     -10.4785      1.00000
    172     -10.4430      1.00000
    173     -10.4130      1.00000
    174     -10.3438      1.00000
    175     -10.3128      1.00000
    176     -10.2008      1.00000
    177     -10.1688      1.00000
    178     -10.1083      1.00000
    179     -10.0402      1.00000
    180     -10.0264      1.00000
    181     -10.0194      1.00000
    182      -9.9999      1.00000
    183      -9.9839      1.00000
    184      -9.9465      1.00000
    185      -9.8555      1.00000
    186      -9.8218      1.00000
    187      -9.8108      1.00000
    188      -9.7879      1.00000
    189      -9.7516      1.00000
    190      -9.7084      1.00000
    191      -9.6873      1.00000
    192      -9.6714      1.00000
    193      -9.6581      1.00000
    194      -9.6365      1.00000
    195      -9.5823      1.00000
    196      -9.5104      1.00000
    197      -9.4863      1.00000
    198      -9.4768      1.00000
    199      -9.4518      1.00000
    200      -9.4378      1.00000
    201      -9.4283      1.00000
    202      -9.4096      1.00000
    203      -9.4029      1.00000
    204      -9.3689      1.00000
    205      -9.3563      1.00000
    206      -9.3468      1.00000
    207      -9.3218      1.00000
    208      -9.3051      1.00000
    209      -9.2875      1.00000
    210      -9.2528      1.00000
    211      -9.2107      1.00000
    212      -9.1516      1.00000
    213      -8.9767      1.00000
    214      -8.9562      1.00000
    215      -8.9269      1.00000
    216      -8.8901      1.00000
    217      -8.8661      1.00000
    218      -8.8022      1.00000
    219      -8.7106      1.00000
    220      -8.6618      1.00000
    221      -8.6465      1.00000
    222      -8.6326      1.00000
    223      -8.6246      1.00000
    224      -8.6164      1.00000
    225      -8.6026      1.00000
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    240      -8.1356      1.00000
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    250      -7.4339      1.00000
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    260      -7.1946      1.00000
    261      -7.1666      1.00000
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    268      -6.9326      1.00000
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    370      -3.2974      1.00000
    371      -2.7470      1.00000
    372      -2.7281      1.00000
    373      -2.7097      1.00000
    374      -2.6654      1.00000
    375      -2.6552      1.00000
    376      -2.6408      1.00000
    377      -1.3577      0.00000
    378      -1.1261      0.00000
    379      -1.0584      0.00000
    380      -1.0454      0.00000
    381      -0.9873      0.00000
    382      -0.9150      0.00000
    383      -0.9139      0.00000
    384      -0.8935      0.00000
    385      -0.8768      0.00000
    386      -0.8572      0.00000
    387      -0.8355      0.00000
    388      -0.8178      0.00000
    389      -0.7429      0.00000
    390      -0.6794      0.00000
    391      -0.5470      0.00000
    392      -0.5227      0.00000
    393      -0.5147      0.00000
    394      -0.4420      0.00000
    395      -0.4286      0.00000
    396      -0.4037      0.00000
    397      -0.3807      0.00000
    398      -0.3767      0.00000
    399      -0.3610      0.00000
    400      -0.3368      0.00000
    401      -0.3087      0.00000
    402      -0.2542      0.00000
    403      -0.2259      0.00000
    404      -0.1989      0.00000
    405      -0.1870      0.00000
    406      -0.1472      0.00000
    407      -0.1311      0.00000
    408      -0.0542      0.00000
    409      -0.0473      0.00000
    410      -0.0362      0.00000
    411       0.0082      0.00000
    412       0.0184      0.00000
    413       0.0478      0.00000
    414       0.1355      0.00000
    415       0.1723      0.00000
    416       0.1860      0.00000
    417       0.2092      0.00000
    418       0.2216      0.00000
    419       0.3301      0.00000
    420       0.7006      0.00000
    421       0.7165      0.00000
    422       0.7537      0.00000
    423       0.7814      0.00000
    424       0.8445      0.00000
    425       0.9197      0.00000
    426       0.9399      0.00000
    427       0.9590      0.00000
    428       0.9903      0.00000
    429       1.0832      0.00000
    430       1.1174      0.00000
    431       1.1525      0.00000
    432       1.1685      0.00000
    433       1.1929      0.00000
    434       1.2155      0.00000
    435       1.2617      0.00000
    436       1.2647      0.00000
    437       1.4179      0.00000
    438       1.4458      0.00000
    439       1.5336      0.00000
    440       1.5971      0.00000
    441       1.6341      0.00000
    442       1.6641      0.00000
    443       1.6716      0.00000
    444       1.7336      0.00000
    445       1.7348      0.00000
    446       1.7511      0.00000
    447       1.7962      0.00000
    448       1.8488      0.00000
    449       1.8656      0.00000
    450       1.9092      0.00000
    451       1.9961      0.00000
    452       2.0106      0.00000
    453       2.0465      0.00000
    454       2.1088      0.00000
    455       2.1297      0.00000
    456       2.1608      0.00000
    457       2.1931      0.00000
    458       2.2236      0.00000
    459       2.2664      0.00000
    460       2.2869      0.00000
    461       2.2966      0.00000
    462       2.3076      0.00000
    463       2.3472      0.00000
    464       2.3907      0.00000
    465       2.4036      0.00000
    466       2.4142      0.00000
    467       2.4371      0.00000
    468       2.5627      0.00000
    469       2.5691      0.00000
    470       2.6098      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.7680      1.00000
      2     -52.7660      1.00000
      3     -52.7640      1.00000
      4     -52.7597      1.00000
      5     -52.7502      1.00000
      6     -52.6573      1.00000
      7     -52.5758      1.00000
      8     -52.5747      1.00000
      9     -52.5698      1.00000
     10     -52.5628      1.00000
     11     -52.5581      1.00000
     12     -52.5415      1.00000
     13     -52.5042      1.00000
     14     -52.4975      1.00000
     15     -52.4956      1.00000
     16     -52.4914      1.00000
     17     -52.4892      1.00000
     18     -52.4344      1.00000
     19     -49.8126      1.00000
     20     -49.3324      1.00000
     21     -48.6405      1.00000
     22     -48.0415      1.00000
     23     -48.0332      1.00000
     24     -48.0319      1.00000
     25     -48.0109      1.00000
     26     -47.9859      1.00000
     27     -47.8559      1.00000
     28     -47.8469      1.00000
     29     -47.8431      1.00000
     30     -47.8222      1.00000
     31     -47.8020      1.00000
     32     -47.7719      1.00000
     33     -47.7602      1.00000
     34     -47.7595      1.00000
     35     -47.7423      1.00000
     36     -47.7226      1.00000
     37     -25.6638      1.00000
     38     -25.5909      1.00000
     39     -25.5897      1.00000
     40     -25.5734      1.00000
     41     -25.5217      1.00000
     42     -25.5108      1.00000
     43     -25.4980      1.00000
     44     -25.4723      1.00000
     45     -25.4603      1.00000
     46     -25.4588      1.00000
     47     -25.3844      1.00000
     48     -25.2664      1.00000
     49     -23.9681      1.00000
     50     -23.9041      1.00000
     51     -23.8075      1.00000
     52     -23.7799      1.00000
     53     -23.7755      1.00000
     54     -23.7548      1.00000
     55     -23.7395      1.00000
     56     -23.7352      1.00000
     57     -23.7179      1.00000
     58     -23.6967      1.00000
     59     -23.6764      1.00000
     60     -23.6549      1.00000
     61     -23.2721      1.00000
     62     -23.2264      1.00000
     63     -23.1511      1.00000
     64     -23.1375      1.00000
     65     -23.1244      1.00000
     66     -23.1211      1.00000
     67     -23.1178      1.00000
     68     -23.0946      1.00000
     69     -23.0932      1.00000
     70     -23.0820      1.00000
     71     -23.0257      1.00000
     72     -22.9079      1.00000
     73     -21.7462      1.00000
     74     -20.0066      1.00000
     75     -19.9216      1.00000
     76     -19.8967      1.00000
     77     -19.8902      1.00000
     78     -19.8828      1.00000
     79     -19.8611      1.00000
     80     -19.3836      1.00000
     81     -19.2959      1.00000
     82     -19.2847      1.00000
     83     -19.2713      1.00000
     84     -19.2605      1.00000
     85     -19.2333      1.00000
     86     -17.6126      1.00000
     87     -17.5200      1.00000
     88     -17.5121      1.00000
     89     -17.4765      1.00000
     90     -17.4732      1.00000
     91     -17.4368      1.00000
     92     -17.3738      1.00000
     93     -17.3040      1.00000
     94     -17.2841      1.00000
     95     -17.2624      1.00000
     96     -17.2573      1.00000
     97     -17.2292      1.00000
     98     -17.0871      1.00000
     99     -17.0162      1.00000
    100     -16.9956      1.00000
    101     -16.9902      1.00000
    102     -16.9762      1.00000
    103     -16.9525      1.00000
    104     -15.9435      1.00000
    105     -15.8551      1.00000
    106     -15.8321      1.00000
    107     -15.7989      1.00000
    108     -15.7882      1.00000
    109     -15.7531      1.00000
    110     -14.5549      1.00000
    111     -14.4815      1.00000
    112     -14.4767      1.00000
    113     -14.4436      1.00000
    114     -14.4373      1.00000
    115     -14.4050      1.00000
    116     -14.1371      1.00000
    117     -14.0787      1.00000
    118     -14.0701      1.00000
    119     -14.0364      1.00000
    120     -14.0252      1.00000
    121     -13.9699      1.00000
    122     -13.6157      1.00000
    123     -13.5519      1.00000
    124     -13.4857      1.00000
    125     -13.4397      1.00000
    126     -13.4042      1.00000
    127     -13.3620      1.00000
    128     -13.1851      1.00000
    129     -13.1168      1.00000
    130     -13.1082      1.00000
    131     -13.0877      1.00000
    132     -13.0739      1.00000
    133     -13.0459      1.00000
    134     -12.6620      1.00000
    135     -12.6141      1.00000
    136     -12.4963      1.00000
    137     -12.4526      1.00000
    138     -12.4366      1.00000
    139     -12.4055      1.00000
    140     -12.3903      1.00000
    141     -12.3432      1.00000
    142     -12.1416      1.00000
    143     -12.0761      1.00000
    144     -11.9879      1.00000
    145     -11.9486      1.00000
    146     -11.6312      1.00000
    147     -11.5867      1.00000
    148     -11.5421      1.00000
    149     -11.4886      1.00000
    150     -11.4036      1.00000
    151     -11.3585      1.00000
    152     -11.1227      1.00000
    153     -11.0892      1.00000
    154     -11.0382      1.00000
    155     -11.0173      1.00000
    156     -11.0016      1.00000
    157     -10.9542      1.00000
    158     -10.8380      1.00000
    159     -10.8075      1.00000
    160     -10.7896      1.00000
    161     -10.7798      1.00000
    162     -10.7306      1.00000
    163     -10.7282      1.00000
    164     -10.7157      1.00000
    165     -10.7102      1.00000
    166     -10.6823      1.00000
    167     -10.6331      1.00000
    168     -10.6107      1.00000
    169     -10.5613      1.00000
    170     -10.5078      1.00000
    171     -10.4553      1.00000
    172     -10.4290      1.00000
    173     -10.3916      1.00000
    174     -10.3617      1.00000
    175     -10.3201      1.00000
    176     -10.1782      1.00000
    177     -10.1248      1.00000
    178     -10.0952      1.00000
    179     -10.0741      1.00000
    180     -10.0667      1.00000
    181     -10.0297      1.00000
    182      -9.9807      1.00000
    183      -9.9331      1.00000
    184      -9.9218      1.00000
    185      -9.9072      1.00000
    186      -9.8801      1.00000
    187      -9.8352      1.00000
    188      -9.7887      1.00000
    189      -9.7292      1.00000
    190      -9.7178      1.00000
    191      -9.7022      1.00000
    192      -9.6743      1.00000
    193      -9.6154      1.00000
    194      -9.6010      1.00000
    195      -9.5723      1.00000
    196      -9.5532      1.00000
    197      -9.5179      1.00000
    198      -9.4740      1.00000
    199      -9.4571      1.00000
    200      -9.4285      1.00000
    201      -9.4057      1.00000
    202      -9.3841      1.00000
    203      -9.3795      1.00000
    204      -9.3672      1.00000
    205      -9.3554      1.00000
    206      -9.3400      1.00000
    207      -9.3232      1.00000
    208      -9.3116      1.00000
    209      -9.2942      1.00000
    210      -9.2644      1.00000
    211      -9.2127      1.00000
    212      -9.1516      1.00000
    213      -8.8629      1.00000
    214      -8.8314      1.00000
    215      -8.8112      1.00000
    216      -8.7981      1.00000
    217      -8.7802      1.00000
    218      -8.7695      1.00000
    219      -8.7691      1.00000
    220      -8.7632      1.00000
    221      -8.7528      1.00000
    222      -8.7273      1.00000
    223      -8.7238      1.00000
    224      -8.7005      1.00000
    225      -8.6848      1.00000
    226      -8.5304      1.00000
    227      -8.5138      1.00000
    228      -8.4842      1.00000
    229      -8.4722      1.00000
    230      -8.4522      1.00000
    231      -8.4298      1.00000
    232      -8.4043      1.00000
    233      -8.3942      1.00000
    234      -8.3778      1.00000
    235      -8.3606      1.00000
    236      -8.3442      1.00000
    237      -8.2472      1.00000
    238      -8.1875      1.00000
    239      -8.1822      1.00000
    240      -8.1441      1.00000
    241      -8.1134      1.00000
    242      -8.0719      1.00000
    243      -7.5678      1.00000
    244      -7.5622      1.00000
    245      -7.5374      1.00000
    246      -7.5060      1.00000
    247      -7.4574      1.00000
    248      -7.4410      1.00000
    249      -7.4288      1.00000
    250      -7.4150      1.00000
    251      -7.3984      1.00000
    252      -7.3938      1.00000
    253      -7.3512      1.00000
    254      -7.3427      1.00000
    255      -7.3161      1.00000
    256      -7.2891      1.00000
    257      -7.2644      1.00000
    258      -7.2264      1.00000
    259      -7.2104      1.00000
    260      -7.1856      1.00000
    261      -7.1395      1.00000
    262      -7.1019      1.00000
    263      -7.0676      1.00000
    264      -7.0257      1.00000
    265      -7.0076      1.00000
    266      -6.9758      1.00000
    267      -6.9687      1.00000
    268      -6.9439      1.00000
    269      -6.8704      1.00000
    270      -6.8271      1.00000
    271      -6.8202      1.00000
    272      -6.7723      1.00000
    273      -6.7552      1.00000
    274      -6.7455      1.00000
    275      -6.7048      1.00000
    276      -6.6653      1.00000
    277      -6.6505      1.00000
    278      -6.6064      1.00000
    279      -6.6034      1.00000
    280      -6.5869      1.00000
    281      -6.5137      1.00000
    282      -6.4790      1.00000
    283      -6.4599      1.00000
    284      -6.4537      1.00000
    285      -6.4124      1.00000
    286      -6.3975      1.00000
    287      -6.3779      1.00000
    288      -6.3416      1.00000
    289      -6.3133      1.00000
    290      -6.2612      1.00000
    291      -6.1924      1.00000
    292      -6.1731      1.00000
    293      -6.1514      1.00000
    294      -6.1396      1.00000
    295      -6.1356      1.00000
    296      -6.1287      1.00000
    297      -6.0466      1.00000
    298      -5.9791      1.00000
    299      -5.9541      1.00000
    300      -5.9392      1.00000
    301      -5.9225      1.00000
    302      -5.9008      1.00000
    303      -5.8371      1.00000
    304      -5.7469      1.00000
    305      -5.7248      1.00000
    306      -5.7111      1.00000
    307      -5.6026      1.00000
    308      -5.5818      1.00000
    309      -5.5470      1.00000
    310      -5.5158      1.00000
    311      -5.4664      1.00000
    312      -5.4494      1.00000
    313      -5.4285      1.00000
    314      -5.4097      1.00000
    315      -5.3738      1.00000
    316      -5.3048      1.00000
    317      -5.2909      1.00000
    318      -5.1426      1.00000
    319      -5.1086      1.00000
    320      -5.0615      1.00000
    321      -5.0408      1.00000
    322      -5.0336      1.00000
    323      -5.0228      1.00000
    324      -5.0129      1.00000
    325      -4.9682      1.00000
    326      -4.9520      1.00000
    327      -4.9302      1.00000
    328      -4.9269      1.00000
    329      -4.9093      1.00000
    330      -4.8946      1.00000
    331      -4.8863      1.00000
    332      -4.8626      1.00000
    333      -4.8461      1.00000
    334      -4.8239      1.00000
    335      -4.8113      1.00000
    336      -4.7648      1.00000
    337      -4.7245      1.00000
    338      -4.6939      1.00000
    339      -4.6799      1.00000
    340      -4.6543      1.00000
    341      -4.6402      1.00000
    342      -4.6211      1.00000
    343      -4.6173      1.00000
    344      -4.6044      1.00000
    345      -4.5899      1.00000
    346      -4.5588      1.00000
    347      -4.5227      1.00000
    348      -4.4988      1.00000
    349      -4.4407      1.00000
    350      -4.3085      1.00000
    351      -4.2841      1.00000
    352      -4.2433      1.00000
    353      -4.1280      1.00000
    354      -4.0837      1.00000
    355      -4.0495      1.00000
    356      -4.0190      1.00000
    357      -4.0125      1.00000
    358      -3.9278      1.00000
    359      -3.7699      1.00000
    360      -3.7269      1.00000
    361      -3.6696      1.00000
    362      -3.6448      1.00000
    363      -3.6161      1.00000
    364      -3.5496      1.00000
    365      -3.5030      1.00000
    366      -3.4800      1.00000
    367      -3.4492      1.00000
    368      -3.3688      1.00000
    369      -3.3282      1.00000
    370      -3.2937      1.00000
    371      -2.7519      1.00000
    372      -2.7365      1.00000
    373      -2.7024      1.00000
    374      -2.6676      1.00000
    375      -2.6567      1.00000
    376      -2.6344      1.00000
    377      -1.3597      0.00000
    378      -1.1269      0.00000
    379      -1.0589      0.00000
    380      -1.0131      0.00000
    381      -0.9854      0.00000
    382      -0.9652      0.00000
    383      -0.9253      0.00000
    384      -0.9108      0.00000
    385      -0.8633      0.00000
    386      -0.8532      0.00000
    387      -0.8359      0.00000
    388      -0.7866      0.00000
    389      -0.7647      0.00000
    390      -0.6776      0.00000
    391      -0.5635      0.00000
    392      -0.5048      0.00000
    393      -0.4644      0.00000
    394      -0.4508      0.00000
    395      -0.4364      0.00000
    396      -0.4207      0.00000
    397      -0.3854      0.00000
    398      -0.3763      0.00000
    399      -0.3638      0.00000
    400      -0.3343      0.00000
    401      -0.3163      0.00000
    402      -0.2444      0.00000
    403      -0.2310      0.00000
    404      -0.1941      0.00000
    405      -0.1853      0.00000
    406      -0.1476      0.00000
    407      -0.1265      0.00000
    408      -0.0566      0.00000
    409      -0.0522      0.00000
    410      -0.0155      0.00000
    411       0.0029      0.00000
    412       0.0197      0.00000
    413       0.0451      0.00000
    414       0.1480      0.00000
    415       0.1633      0.00000
    416       0.1834      0.00000
    417       0.2036      0.00000
    418       0.2236      0.00000
    419       0.3161      0.00000
    420       0.6930      0.00000
    421       0.7286      0.00000
    422       0.7755      0.00000
    423       0.8310      0.00000
    424       0.8583      0.00000
    425       0.8892      0.00000
    426       0.8973      0.00000
    427       0.9710      0.00000
    428       0.9891      0.00000
    429       1.0169      0.00000
    430       1.0991      0.00000
    431       1.1191      0.00000
    432       1.1476      0.00000
    433       1.2209      0.00000
    434       1.2335      0.00000
    435       1.2521      0.00000
    436       1.2769      0.00000
    437       1.4802      0.00000
    438       1.5269      0.00000
    439       1.5452      0.00000
    440       1.5973      0.00000
    441       1.6205      0.00000
    442       1.6438      0.00000
    443       1.6638      0.00000
    444       1.6898      0.00000
    445       1.6965      0.00000
    446       1.7135      0.00000
    447       1.7628      0.00000
    448       1.7721      0.00000
    449       1.7957      0.00000
    450       1.8830      0.00000
    451       1.8987      0.00000
    452       2.0243      0.00000
    453       2.0626      0.00000
    454       2.0683      0.00000
    455       2.1129      0.00000
    456       2.2394      0.00000
    457       2.2714      0.00000
    458       2.3010      0.00000
    459       2.3424      0.00000
    460       2.3629      0.00000
    461       2.3789      0.00000
    462       2.3886      0.00000
    463       2.4046      0.00000
    464       2.4467      0.00000
    465       2.4575      0.00000
    466       2.4974      0.00000
    467       2.5220      0.00000
    468       2.5284      0.00000
    469       2.5557      0.00000
    470       2.6314      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-50.295  -0.084  -0.123  11.482   0.034   0.051  -0.020  -0.002
 -0.084 -50.271   0.061   0.034  11.477  -0.027  -0.008   0.004
 -0.123   0.061 -50.181   0.051  -0.027  11.436   0.002  -0.008
 11.482   0.034   0.051   4.141  -0.012  -0.018   0.009   0.005
  0.034  11.477  -0.027  -0.012   4.146   0.007   0.003   0.004
  0.051  -0.027  11.436  -0.018   0.007   4.160   0.008   0.003
 -0.020  -0.008   0.002   0.009   0.003   0.008  -9.754   0.102
 -0.002   0.004  -0.008   0.005   0.004   0.003   0.102  -9.818
  0.002   0.008   0.006  -0.005   0.003  -0.004   0.087  -0.103
 -0.008  -0.011   0.005   0.003   0.008  -0.000  -0.029  -0.044
  0.003   0.003  -0.001  -0.005  -0.002   0.006  -0.045   0.012
 -0.019  -0.008   0.003   0.009   0.003   0.007 -10.143   0.101
 -0.002   0.004  -0.008   0.005   0.004   0.003   0.101 -10.205
  0.002   0.008   0.005  -0.004   0.003  -0.004   0.085  -0.101
 -0.008  -0.011   0.005   0.003   0.007  -0.000  -0.029  -0.043
  0.002   0.003  -0.001  -0.005  -0.002   0.005  -0.045   0.011
  0.000  -0.000   0.005  -0.007  -0.003  -0.004   0.025   0.016
  0.001   0.000   0.011  -0.015  -0.007  -0.008   0.050   0.032
 pseudopotential strength for first ion, spin component:           2
-47.726  -0.217  -0.301  10.299   0.095   0.132  -0.019   0.006
 -0.217 -47.605   0.085   0.095  10.249  -0.038  -0.005   0.007
 -0.301   0.085 -47.434   0.132  -0.038  10.172   0.025  -0.005
 10.299   0.095   0.132   4.539  -0.028  -0.038   0.007  -0.001
  0.095  10.249  -0.038  -0.028   4.556   0.009   0.000   0.002
  0.132  -0.038  10.172  -0.038   0.009   4.578  -0.005   0.000
 -0.019  -0.005   0.025   0.007   0.000  -0.005  -7.346  -0.071
  0.006   0.007  -0.005  -0.001   0.002   0.000  -0.071  -7.421
 -0.005   0.030   0.002   0.000  -0.008  -0.002   0.179   0.075
 -0.005  -0.002  -0.004   0.000   0.002   0.004  -0.162  -0.210
  0.009  -0.005   0.014  -0.006   0.003  -0.002   0.085   0.178
 -0.019  -0.005   0.025   0.007   0.000  -0.005  -7.769  -0.070
  0.006   0.007  -0.005  -0.002   0.001   0.000  -0.070  -7.843
 -0.005   0.030   0.002   0.000  -0.008  -0.001   0.176   0.074
 -0.005  -0.002  -0.003   0.000   0.002   0.004  -0.160  -0.207
  0.008  -0.005   0.014  -0.006   0.003  -0.002   0.084   0.176
 -0.004  -0.004   0.001  -0.006  -0.002  -0.002   0.070   0.051
 -0.008  -0.009   0.001  -0.012  -0.005  -0.005   0.138   0.100
 total augmentation occupancy for first ion, spin component:           1
  1.990  -0.001  -0.001  -0.042  -0.002  -0.002  -0.016  -0.014   0.003  -0.010   0.005   0.015   0.011  -0.001   0.009  -0.004
 -0.001   1.990   0.000  -0.002  -0.042   0.001  -0.011  -0.002  -0.001  -0.006   0.007   0.010   0.001  -0.001   0.005  -0.006
 -0.001   0.000   1.991  -0.002   0.001  -0.038  -0.004  -0.011   0.001   0.002   0.006   0.000   0.010  -0.001  -0.002  -0.007
 -0.042  -0.002  -0.002   0.184   0.027   0.044  -0.097  -0.217   0.011  -0.076   0.019   0.152   0.260  -0.048   0.116  -0.061
 -0.002  -0.042   0.001   0.027   0.173  -0.007  -0.177  -0.046  -0.129  -0.094   0.138   0.196   0.066   0.111   0.116  -0.153
 -0.002   0.001  -0.038   0.044  -0.007   0.149  -0.181  -0.169  -0.021   0.132  -0.070   0.197   0.187  -0.001  -0.105   0.049
 -0.016  -0.011  -0.004  -0.097  -0.177  -0.181   7.115   0.840   1.125  -2.064  -0.044  -5.653  -1.365  -0.692   1.486   0.500
 -0.014  -0.002  -0.011  -0.217  -0.046  -0.169   0.840   6.030   0.973  -0.664  -0.094  -1.367  -4.806  -0.386  -0.004   0.681
  0.003  -0.001   0.001   0.011  -0.129  -0.021   1.125   0.973   5.411  -0.900  -0.210  -0.691  -0.385  -3.939   1.381  -0.207
 -0.010  -0.006   0.002  -0.076  -0.094   0.132  -2.064  -0.664  -0.900   7.563   0.520   1.482  -0.011   1.383  -6.227   0.032
  0.005   0.007   0.006   0.019   0.138  -0.070  -0.044  -0.094  -0.210   0.520   5.255   0.502   0.686  -0.208   0.031  -3.855
  0.015   0.010   0.000   0.152   0.196   0.197  -5.653  -1.367  -0.691   1.482   0.502   5.328   1.804   0.347  -1.017  -0.873
  0.011   0.001   0.010   0.260   0.066   0.187  -1.365  -4.806  -0.385  -0.011   0.686   1.804   4.631  -0.098   0.555  -1.174
 -0.001  -0.001  -0.001  -0.048   0.111  -0.001  -0.692  -0.386  -3.939   1.383  -0.208   0.347  -0.098   3.582  -1.782   0.552
  0.009   0.005  -0.002   0.116   0.116  -0.105   1.486  -0.004   1.381  -6.227   0.031  -1.017   0.555  -1.782   5.993  -0.457
 -0.004  -0.006  -0.007  -0.061  -0.153   0.049   0.500   0.681  -0.207   0.032  -3.855  -0.873  -1.174   0.552  -0.457   3.579
  0.046   0.028   0.015   0.086   0.059   0.067  -1.037  -0.606  -0.328   0.596   0.302   1.017   0.596   0.272  -0.468  -0.308
 -0.024  -0.015  -0.008  -0.002  -0.004  -0.003   0.104   0.088   0.032  -0.104  -0.023  -0.085  -0.065  -0.036   0.076   0.014
 total augmentation occupancy for first ion, spin component:           2
 -0.003  -0.000  -0.000  -0.009   0.000   0.000  -0.001   0.003  -0.004   0.002   0.001   0.001  -0.003   0.004  -0.001  -0.001
 -0.000  -0.003   0.000   0.000  -0.010   0.000   0.000   0.002   0.006   0.002  -0.003  -0.000  -0.002  -0.005  -0.002   0.002
 -0.000   0.000  -0.003   0.000   0.000  -0.010   0.008  -0.000  -0.002  -0.001   0.004  -0.008  -0.000   0.001   0.001  -0.004
 -0.009   0.000   0.000   0.011  -0.001   0.000   0.034   0.005  -0.031   0.047  -0.056  -0.031  -0.016   0.030  -0.038   0.042
  0.000  -0.010   0.000  -0.001   0.015  -0.001  -0.031   0.023  -0.081   0.008   0.010   0.014  -0.017   0.047  -0.014   0.001
  0.000   0.000  -0.010   0.000  -0.001   0.016  -0.081  -0.017  -0.031   0.086  -0.066   0.041   0.006   0.026  -0.059   0.039
 -0.001   0.000   0.008   0.034  -0.031  -0.081   4.515  -0.572   1.333  -2.024   0.842  -2.434   0.314  -0.944   1.469  -0.549
  0.003   0.002  -0.000   0.005   0.023  -0.017  -0.572   3.432   1.455  -1.543   1.001   0.316  -1.628  -0.989   1.058  -0.642
 -0.004   0.006  -0.002  -0.031  -0.081  -0.031   1.333   1.455   3.763   0.432  -0.808  -0.945  -0.993  -1.851  -0.213   0.527
  0.002   0.002  -0.001   0.047   0.008   0.086  -2.024  -1.543   0.432   4.467   1.457   1.459   1.047  -0.199  -2.444  -1.012
  0.001  -0.003   0.004  -0.056   0.010  -0.066   0.842   1.001  -0.808   1.457   3.692  -0.543  -0.638   0.519  -1.019  -1.800
  0.001  -0.000  -0.008  -0.031   0.014   0.041  -2.434   0.316  -0.945   1.459  -0.543   1.238  -0.227   0.680  -1.059   0.386
 -0.003  -0.002  -0.000  -0.016  -0.017   0.006   0.314  -1.628  -0.993   1.047  -0.638  -0.227   0.668   0.706  -0.760   0.461
  0.004  -0.005   0.001   0.030   0.047   0.026  -0.944  -0.989  -1.851  -0.199   0.519   0.680   0.706   0.827   0.143  -0.379
 -0.001  -0.002   0.001  -0.038  -0.014  -0.059   1.469   1.058  -0.213  -2.444  -1.019  -1.059  -0.760   0.143   1.257   0.719
 -0.001   0.002  -0.004   0.042   0.001   0.039  -0.549  -0.642   0.527  -1.012  -1.800   0.386   0.461  -0.379   0.719   0.778
 -0.002  -0.002  -0.001  -0.003   0.003   0.011  -0.324  -0.141  -0.175   0.371   0.054   0.203   0.103   0.097  -0.235  -0.045
  0.001   0.001   0.001   0.001   0.001  -0.001   0.038   0.052   0.000  -0.062  -0.016  -0.033  -0.041   0.007   0.030   0.021


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.268   6.292   4.900  11.459
  2        0.207   6.190   4.951  11.348
  3        0.208   6.194   4.954  11.357
  4        0.204   6.187   4.949  11.340
  5        0.204   6.186   4.949  11.338
  6        0.204   6.187   4.949  11.340
  7        0.204   6.186   4.950  11.340
  8        0.209   6.197   4.953  11.359
  9        0.206   6.188   4.949  11.344
 10        0.204   6.186   4.949  11.339
 11        0.204   6.187   4.949  11.339
 12        0.203   6.185   4.948  11.337
 13        0.642   0.048   0.000   0.690
 14        0.642   0.048   0.000   0.690
 15        0.642   0.048   0.000   0.690
 16        0.642   0.048   0.000   0.689
 17        0.642   0.048   0.000   0.690
 18        0.642   0.048   0.000   0.690
 19        0.647   0.046   0.000   0.693
 20        0.647   0.046   0.000   0.692
 21        0.646   0.046   0.000   0.692
 22        0.647   0.046   0.000   0.692
 23        0.647   0.046   0.000   0.693
 24        0.646   0.046   0.000   0.692
 25        0.639   0.047   0.000   0.686
 26        0.641   0.046   0.000   0.687
 27        0.641   0.046   0.000   0.687
 28        0.641   0.046   0.000   0.687
 29        0.641   0.046   0.000   0.688
 30        0.641   0.046   0.000   0.687
 31        0.642   0.048   0.000   0.690
 32        0.642   0.048   0.000   0.689
 33        0.642   0.048   0.000   0.690
 34        0.642   0.048   0.000   0.690
 35        0.642   0.048   0.000   0.690
 36        0.642   0.048   0.000   0.689
 37        0.646   0.046   0.000   0.692
 38        0.647   0.046   0.000   0.692
 39        0.647   0.046   0.000   0.692
 40        0.646   0.046   0.000   0.692
 41        0.646   0.046   0.000   0.692
 42        0.646   0.046   0.000   0.692
 43        0.642   0.046   0.000   0.688
 44        0.641   0.046   0.000   0.687
 45        0.640   0.046   0.000   0.687
 46        0.641   0.046   0.000   0.687
 47        0.641   0.046   0.000   0.687
 48        0.641   0.046   0.000   0.687
 49        0.618   0.119   0.000   0.737
 50        0.853   1.709   0.000   2.562
 51        0.855   1.713   0.000   2.567
 52        0.853   1.711   0.000   2.564
 53        0.853   1.708   0.000   2.561
 54        0.853   1.709   0.000   2.562
 55        0.853   1.709   0.000   2.562
 56        0.860   1.788   0.000   2.648
 57        0.859   1.786   0.000   2.644
 58        0.856   1.782   0.000   2.638
 59        0.858   1.789   0.000   2.647
 60        0.857   1.786   0.000   2.644
 61        0.858   1.790   0.000   2.649
 62        0.872   1.767   0.000   2.639
 63        0.872   1.768   0.000   2.639
 64        0.870   1.762   0.000   2.632
 65        0.871   1.765   0.000   2.636
 66        0.871   1.765   0.000   2.636
 67        0.872   1.768   0.000   2.640
 68        0.860   1.777   0.000   2.637
 69        0.860   1.780   0.000   2.640
 70        0.859   1.776   0.000   2.635
 71        0.860   1.780   0.000   2.640
 72        0.859   1.777   0.000   2.636
 73        0.860   1.780   0.000   2.641
 74        0.871   1.764   0.000   2.635
 75        0.872   1.763   0.000   2.635
 76        0.870   1.762   0.000   2.632
 77        0.871   1.762   0.000   2.633
 78        0.871   1.762   0.000   2.633
 79        0.871   1.762   0.000   2.633
 80        0.870   1.786   0.000   2.656
 81        0.871   1.787   0.000   2.658
 82        0.870   1.784   0.000   2.654
 83        0.870   1.785   0.000   2.655
 84        0.870   1.785   0.000   2.655
 85        0.871   1.785   0.000   2.656
 86        0.861   1.690   0.000   2.551
 87        0.862   1.694   0.000   2.556
 88        0.858   1.681   0.000   2.539
 89        0.861   1.688   0.000   2.549
 90        0.861   1.687   0.000   2.548
 91        0.861   1.689   0.000   2.550
 92        0.852   1.710   0.000   2.562
 93        0.855   1.713   0.000   2.567
 94        0.854   1.710   0.000   2.563
 95        0.854   1.710   0.000   2.564
 96        0.853   1.708   0.000   2.561
 97        0.853   1.708   0.000   2.562
 98        0.859   1.791   0.000   2.649
 99        0.858   1.783   0.000   2.642
100        0.858   1.791   0.000   2.649
101        0.858   1.788   0.000   2.645
102        0.858   1.790   0.000   2.648
103        0.858   1.787   0.000   2.645
104        0.872   1.768   0.000   2.640
105        0.871   1.766   0.000   2.638
106        0.872   1.767   0.000   2.639
107        0.872   1.767   0.000   2.639
108        0.872   1.768   0.000   2.639
109        0.871   1.765   0.000   2.636
110        0.860   1.780   0.000   2.640
111        0.860   1.774   0.000   2.634
112        0.860   1.781   0.000   2.641
113        0.860   1.779   0.000   2.639
114        0.860   1.782   0.000   2.642
115        0.859   1.778   0.000   2.637
116        0.871   1.762   0.000   2.633
117        0.872   1.764   0.000   2.635
118        0.871   1.762   0.000   2.633
119        0.871   1.763   0.000   2.634
120        0.871   1.761   0.000   2.632
121        0.871   1.762   0.000   2.633
122        0.872   1.782   0.000   2.654
123        0.871   1.787   0.000   2.657
124        0.871   1.785   0.000   2.656
125        0.871   1.786   0.000   2.657
126        0.871   1.785   0.000   2.655
127        0.871   1.786   0.000   2.656
128        0.861   1.690   0.000   2.551
129        0.861   1.689   0.000   2.550
130        0.861   1.688   0.000   2.549
131        0.861   1.689   0.000   2.550
132        0.861   1.689   0.000   2.550
133        0.861   1.688   0.000   2.549
134        1.549   3.573   0.000   5.122
135        1.550   3.580   0.000   5.130
136        1.550   3.577   0.000   5.127
137        1.550   3.572   0.000   5.122
138        1.549   3.573   0.000   5.123
139        1.549   3.574   0.000   5.123
140        1.564   3.598   0.000   5.162
141        1.564   3.599   0.000   5.163
142        1.564   3.583   0.000   5.146
143        1.564   3.598   0.000   5.162
144        1.564   3.598   0.000   5.162
145        1.564   3.599   0.000   5.163
146        1.575   3.564   0.000   5.138
147        1.569   3.579   0.000   5.148
148        1.569   3.573   0.000   5.142
149        1.570   3.570   0.000   5.140
150        1.569   3.573   0.000   5.142
151        1.570   3.571   0.000   5.141
152        1.552   3.562   0.000   5.114
153        1.551   3.577   0.000   5.127
154        1.550   3.574   0.000   5.124
155        1.550   3.575   0.000   5.125
156        1.550   3.572   0.000   5.122
157        1.550   3.573   0.000   5.123
158        1.567   3.593   0.000   5.160
159        1.563   3.599   0.000   5.163
160        1.564   3.597   0.000   5.160
161        1.564   3.597   0.000   5.162
162        1.564   3.598   0.000   5.162
163        1.564   3.597   0.000   5.161
164        1.570   3.572   0.000   5.143
165        1.570   3.572   0.000   5.142
166        1.569   3.573   0.000   5.143
167        1.570   3.572   0.000   5.142
168        1.570   3.571   0.000   5.141
169        1.569   3.572   0.000   5.141
170        1.571   3.507   0.000   5.078
------------------------------------------------
tot      156.622 355.908  59.351 571.881
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   0.023   3.538   3.586
  2        0.029   0.034   4.315   4.378
  3       -0.028  -0.036  -4.316  -4.380
  4        0.029   0.033   4.324   4.387
  5        0.029   0.033   4.324   4.386
  6       -0.029  -0.033  -4.323  -4.385
  7       -0.029  -0.033  -4.322  -4.384
  8       -0.028  -0.036  -4.305  -4.368
  9        0.030   0.033   4.318   4.381
 10       -0.029  -0.033  -4.325  -4.387
 11       -0.029  -0.033  -4.326  -4.388
 12        0.029   0.033   4.325   4.387
 13        0.000  -0.000   0.000   0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000  -0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000   0.000
 23        0.000  -0.000   0.000  -0.000
 24       -0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000  -0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39        0.000  -0.000   0.000   0.000
 40        0.000  -0.000   0.000  -0.000
 41       -0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44        0.000  -0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000   0.000   0.000  -0.000
 49        0.009   0.001   0.000   0.009
 50       -0.000   0.002   0.000   0.001
 51       -0.000  -0.002   0.000  -0.002
 52       -0.000   0.002   0.000   0.001
 53       -0.000   0.002   0.000   0.002
 54        0.000  -0.002   0.000  -0.002
 55       -0.000   0.002   0.000   0.002
 56       -0.001  -0.006   0.000  -0.007
 57        0.000  -0.003   0.000  -0.003
 58       -0.000   0.002   0.000   0.002
 59       -0.000  -0.005   0.000  -0.005
 60       -0.000  -0.005   0.000  -0.005
 61        0.000   0.005   0.000   0.005
 62       -0.000  -0.003   0.000  -0.003
 63        0.000   0.002   0.000   0.002
 64       -0.000  -0.004   0.000  -0.004
 65       -0.000  -0.003   0.000  -0.003
 66        0.000   0.003   0.000   0.003
 67       -0.000  -0.003   0.000  -0.003
 68       -0.000  -0.005   0.000  -0.006
 69       -0.000  -0.003   0.000  -0.003
 70        0.000   0.003   0.000   0.003
 71       -0.000  -0.003   0.000  -0.004
 72       -0.000  -0.003   0.000  -0.004
 73        0.000   0.003   0.000   0.003
 74        0.000   0.002   0.000   0.003
 75       -0.000  -0.003   0.000  -0.003
 76        0.000   0.004   0.000   0.004
 77        0.000   0.003   0.000   0.003
 78       -0.000  -0.003   0.000  -0.003
 79        0.000   0.003   0.000   0.003
 80        0.000  -0.002   0.000  -0.002
 81       -0.000   0.002   0.000   0.002
 82       -0.000  -0.004   0.000  -0.005
 83        0.000  -0.002   0.000  -0.002
 84       -0.000   0.002   0.000   0.002
 85        0.000  -0.002   0.000  -0.002
 86       -0.002  -0.009   0.000  -0.011
 87        0.001   0.005   0.000   0.006
 88       -0.002  -0.013   0.000  -0.016
 89       -0.002  -0.009   0.000  -0.011
 90        0.002   0.008   0.000   0.010
 91       -0.002  -0.009   0.000  -0.011
 92       -0.000  -0.002   0.000  -0.002
 93       -0.000   0.002   0.000   0.002
 94        0.000  -0.002   0.000  -0.002
 95        0.000  -0.002   0.000  -0.002
 96       -0.000   0.001   0.000   0.001
 97        0.000  -0.002   0.000  -0.002
 98        0.000   0.005   0.000   0.005
 99        0.000   0.002   0.000   0.002
100       -0.000  -0.005   0.000  -0.005
101        0.000   0.005   0.000   0.005
102        0.000   0.005   0.000   0.005
103       -0.000  -0.004   0.000  -0.005
104        0.000   0.003   0.000   0.004
105       -0.000  -0.002   0.000  -0.003
106        0.000   0.003   0.000   0.003
107        0.000   0.003   0.000   0.003
108       -0.000  -0.003   0.000  -0.003
109        0.000   0.002   0.000   0.002
110        0.000   0.003   0.000   0.004
111        0.000  -0.000   0.000  -0.000
112       -0.000  -0.003   0.000  -0.004
113        0.000   0.003   0.000   0.004
114        0.000   0.003   0.000   0.004
115       -0.000  -0.003   0.000  -0.003
116       -0.000  -0.002   0.000  -0.002
117        0.000   0.003   0.000   0.004
118       -0.000  -0.003   0.000  -0.003
119       -0.000  -0.003   0.000  -0.003
120        0.000   0.002   0.000   0.003
121       -0.000  -0.003   0.000  -0.004
122        0.000  -0.000   0.000   0.000
123        0.000  -0.003   0.000  -0.002
124       -0.000   0.002   0.000   0.002
125       -0.000   0.002   0.000   0.002
126        0.000  -0.002   0.000  -0.002
127       -0.000   0.002   0.000   0.002
128        0.001   0.011   0.000   0.012
129       -0.002  -0.012   0.000  -0.014
130        0.002   0.010   0.000   0.012
131        0.002   0.009   0.000   0.010
132       -0.002  -0.008   0.000  -0.010
133        0.002   0.008   0.000   0.010
134        0.001   0.000   0.000   0.001
135       -0.001  -0.005   0.000  -0.005
136       -0.002  -0.011   0.000  -0.013
137        0.001   0.002   0.000   0.003
138       -0.001  -0.002   0.000  -0.003
139        0.001   0.002   0.000   0.003
140        0.000   0.012   0.000   0.012
141       -0.000  -0.018   0.000  -0.019
142       -0.006  -0.028   0.000  -0.034
143        0.000   0.010   0.000   0.011
144       -0.000  -0.011   0.000  -0.011
145        0.000   0.011   0.000   0.012
146        0.006   0.042   0.000   0.047
147       -0.003  -0.023   0.000  -0.026
148       -0.003  -0.024   0.000  -0.028
149        0.003   0.022   0.000   0.025
150       -0.003  -0.023   0.000  -0.026
151       -0.003  -0.022   0.000  -0.025
152       -0.003  -0.010   0.000  -0.014
153        0.001  -0.001   0.000   0.000
154       -0.001  -0.001   0.000  -0.002
155       -0.001  -0.002   0.000  -0.004
156        0.001   0.003   0.000   0.004
157       -0.001  -0.003   0.000  -0.004
158        0.000  -0.011   0.000  -0.011
159        0.000   0.011   0.000   0.011
160       -0.000  -0.013   0.000  -0.013
161       -0.000  -0.012   0.000  -0.012
162        0.000   0.011   0.000   0.011
163       -0.000  -0.010   0.000  -0.011
164       -0.004  -0.024   0.000  -0.028
165        0.003   0.022   0.000   0.025
166        0.003   0.026   0.000   0.029
167       -0.003  -0.022   0.000  -0.025
168        0.003   0.021   0.000   0.025
169        0.003   0.022   0.000   0.026
170        0.003   0.029   0.000   0.032
------------------------------------------------
tot       -0.004  -0.072  -0.770  -0.845
 
    FORLOC:  cpu time    0.1951: real time    0.1952
    FORNL :  cpu time   35.7365: real time   35.7412
    STRESS:  cpu time   44.2907: real time   44.2975
    FORCOR:  cpu time    0.8897: real time    0.8899
    OFIELD:  cpu time    0.0019: real time    0.0019

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -11.91784

 E6    (eV) :    -8.0703
 E8    (eV) :    -3.8475
 % E8        : 32.28
    FORVDW:  cpu time    1.1014: real time    1.1019

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   485.39056   485.39056   485.39056
  Ewald  120441.27659-12071.58702-11896.66257   321.57831  -642.46264  -166.78565
  Hartree130061.21196  6225.44840  6425.22445   182.15639  -708.75314   -95.25460
  E(xc)   -3418.09184 -3440.73374 -3440.87887     0.52193     0.27793    -0.32668
  Local  ************ -3082.74228 -3453.38030  -485.15399  1353.74661   246.90476
  n-local -1788.73957 -1739.17236 -1739.92372     1.95601     1.29133     0.73894
  augment  1400.15589  1397.34592  1397.00254    -3.36983    -1.31310     1.98624
  Kinetic 11890.98752 12231.03244 12228.74814   -19.15401    -2.46086    12.29896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.32428    -6.71504    -6.71354    -0.00723     0.01209     0.04045
  -------------------------------------------------------------------------------------
  Total       1.14684    -1.73312    -1.19331    -1.47242     0.33822    -0.39758
  in kB       0.31374    -0.47413    -0.32645    -0.40281     0.09253    -0.10877
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     5856.52
      direct lattice vectors                 reciprocal lattice vectors
    13.969500000  0.000000000  0.000000000     0.071584523  0.000000125 -0.000000216
    -0.000038401 22.002200000  0.000000000     0.000000000  0.045450000  0.026241628
     0.000076802-11.001432561 19.054272131     0.000000000  0.000000000  0.052481669

  length of vectors
    13.969500000 22.002200000 22.002200000     0.071584523  0.052481669  0.052481669


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.108E+03 -.633E+03 0.981E+01   -.106E+03 0.638E+03 -.692E+01   -.223E+01 -.522E+01 -.294E+01
   -.300E+02 0.414E+03 0.756E+03   0.288E+02 -.413E+03 -.754E+03   0.122E+01 -.805E+00 -.212E+01
   -.132E+01 0.470E+03 -.717E+03   -.371E+00 -.469E+03 0.715E+03   0.168E+01 -.171E+01 0.172E+01
   0.495E+02 -.847E+03 0.208E+02   -.483E+02 0.845E+03 -.202E+02   -.121E+01 0.213E+01 -.642E+00
   0.405E+02 0.378E+03 -.756E+03   -.393E+02 -.378E+03 0.754E+03   -.119E+01 -.461E+00 0.196E+01
   0.413E+02 0.437E+03 0.713E+03   -.400E+02 -.435E+03 -.711E+03   -.127E+01 -.135E+01 -.136E+01
   -.540E+02 -.851E+03 -.172E+02   0.529E+02 0.849E+03 0.167E+02   0.115E+01 0.217E+01 0.529E+00
   -.918E+02 0.462E+03 0.792E+03   0.900E+02 -.463E+03 -.790E+03   0.173E+01 0.459E+00 -.259E+01
   -.986E+02 0.495E+03 -.720E+03   0.970E+02 -.494E+03 0.719E+03   0.165E+01 -.152E+01 0.900E+00
   0.311E+02 -.841E+03 0.308E+02   -.298E+02 0.839E+03 -.304E+02   -.123E+01 0.188E+01 -.455E+00
   0.425E+02 0.411E+03 -.739E+03   -.410E+02 -.410E+03 0.737E+03   -.158E+01 -.663E+00 0.199E+01
   0.389E+02 0.461E+03 0.719E+03   -.376E+02 -.460E+03 -.717E+03   -.131E+01 -.158E+01 -.140E+01
   -.572E+02 0.294E+02 -.481E+02   0.628E+02 -.311E+02 0.487E+02   -.559E+01 0.169E+01 -.581E+00
   -.538E+02 -.549E+02 0.396E+01   0.594E+02 0.562E+02 -.280E+01   -.560E+01 -.127E+01 -.115E+01
   -.562E+02 0.267E+02 0.557E+02   0.618E+02 -.263E+02 -.576E+02   -.555E+01 -.427E+00 0.187E+01
   0.580E+02 0.278E+02 0.455E+02   -.636E+02 -.295E+02 -.461E+02   0.560E+01 0.164E+01 0.590E+00
   0.581E+02 -.545E+02 0.322E+01   -.637E+02 0.558E+02 -.435E+01   0.560E+01 -.133E+01 0.112E+01
   0.575E+02 0.254E+02 -.478E+02   -.631E+02 -.250E+02 0.496E+02   0.558E+01 -.343E+00 -.179E+01
   0.411E+02 -.102E+02 0.662E+02   -.444E+02 0.133E+02 -.697E+02   0.332E+01 -.316E+01 0.348E+01
   0.405E+02 0.636E+02 -.249E+02   -.437E+02 -.683E+02 0.241E+02   0.325E+01 0.468E+01 0.834E+00
   0.418E+02 -.564E+02 -.442E+02   -.451E+02 0.582E+02 0.485E+02   0.335E+01 -.172E+01 -.435E+01
   -.400E+02 -.103E+02 -.600E+02   0.434E+02 0.135E+02 0.635E+02   -.339E+01 -.317E+01 -.341E+01
   -.390E+02 0.614E+02 0.297E+02   0.423E+02 -.661E+02 -.289E+02   -.330E+01 0.464E+01 -.836E+00
   -.403E+02 -.528E+02 0.399E+02   0.436E+02 0.543E+02 -.443E+02   -.333E+01 -.153E+01 0.445E+01
   0.555E+02 -.110E+02 0.811E+02   -.611E+02 0.944E+01 -.818E+02   0.562E+01 0.153E+01 0.652E+00
   0.556E+02 0.730E+02 -.337E+02   -.611E+02 -.730E+02 0.356E+02   0.549E+01 0.153E-02 -.187E+01
   0.589E+02 -.666E+02 -.474E+02   -.644E+02 0.683E+02 0.463E+02   0.547E+01 -.164E+01 0.109E+01
   -.562E+02 -.627E+01 -.781E+02   0.618E+02 0.471E+01 0.788E+02   -.553E+01 0.157E+01 -.771E+00
   -.557E+02 0.682E+02 0.348E+02   0.612E+02 -.681E+02 -.365E+02   -.553E+01 -.120E+00 0.173E+01
   -.556E+02 -.634E+02 0.433E+02   0.611E+02 0.648E+02 -.423E+02   -.553E+01 -.146E+01 -.961E+00
   -.576E+02 0.352E+02 -.517E+02   0.631E+02 -.371E+02 0.525E+02   -.553E+01 0.183E+01 -.724E+00
   -.601E+02 -.571E+02 0.720E+00   0.657E+02 0.585E+02 0.423E+00   -.561E+01 -.132E+01 -.114E+01
   -.578E+02 0.264E+02 0.496E+02   0.634E+02 -.260E+02 -.515E+02   -.557E+01 -.360E+00 0.182E+01
   0.567E+02 0.301E+02 0.460E+02   -.623E+02 -.319E+02 -.466E+02   0.557E+01 0.175E+01 0.605E+00
   0.563E+02 -.553E+02 0.258E+01   -.619E+02 0.567E+02 -.379E+01   0.556E+01 -.141E+01 0.121E+01
   0.567E+02 0.231E+02 -.477E+02   -.623E+02 -.227E+02 0.494E+02   0.558E+01 -.425E+00 -.177E+01
   0.395E+02 -.124E+02 0.672E+02   -.429E+02 0.155E+02 -.707E+02   0.335E+01 -.311E+01 0.352E+01
   0.401E+02 0.631E+02 -.263E+02   -.434E+02 -.678E+02 0.254E+02   0.330E+01 0.464E+01 0.897E+00
   0.396E+02 -.525E+02 -.426E+02   -.430E+02 0.540E+02 0.470E+02   0.333E+01 -.150E+01 -.445E+01
   -.415E+02 -.880E+01 -.667E+02   0.448E+02 0.119E+02 0.703E+02   -.333E+01 -.309E+01 -.354E+01
   -.409E+02 0.602E+02 0.259E+02   0.442E+02 -.649E+02 -.249E+02   -.331E+01 0.462E+01 -.945E+00
   -.412E+02 -.515E+02 0.380E+02   0.446E+02 0.530E+02 -.424E+02   -.333E+01 -.148E+01 0.447E+01
   0.567E+02 -.802E+01 0.756E+02   -.622E+02 0.656E+01 -.763E+02   0.555E+01 0.146E+01 0.692E+00
   0.568E+02 0.719E+02 -.334E+02   -.623E+02 -.718E+02 0.352E+02   0.550E+01 -.759E-01 -.178E+01
   0.538E+02 -.627E+02 -.464E+02   -.593E+02 0.641E+02 0.454E+02   0.555E+01 -.142E+01 0.967E+00
   -.553E+02 -.809E+01 -.729E+02   0.609E+02 0.655E+01 0.737E+02   -.554E+01 0.154E+01 -.727E+00
   -.564E+02 0.682E+02 0.328E+02   0.619E+02 -.682E+02 -.345E+02   -.554E+01 -.417E-01 0.171E+01
   -.565E+02 -.609E+02 0.424E+02   0.620E+02 0.622E+02 -.415E+02   -.555E+01 -.138E+01 -.943E+00
   -.581E+02 -.162E+03 -.217E+01   0.630E+02 0.166E+03 -.243E+01   -.493E+01 -.446E+01 0.460E+01
   0.535E+01 -.192E+03 0.228E+03   -.323E+01 0.197E+03 -.231E+03   -.213E+01 -.489E+01 0.255E+01
   0.431E+00 0.297E+03 0.653E+02   0.163E+01 -.301E+03 -.683E+02   -.205E+01 0.469E+01 0.299E+01
   0.188E+02 -.695E+02 -.312E+03   -.166E+02 0.696E+02 0.318E+03   -.220E+01 -.119E+00 -.594E+01
   0.409E+00 -.195E+03 -.216E+03   -.235E+01 0.200E+03 0.218E+03   0.194E+01 -.487E+01 -.251E+01
   0.753E+00 0.286E+03 -.516E+02   -.272E+01 -.290E+03 0.544E+02   0.197E+01 0.470E+01 -.282E+01
   0.177E+01 -.975E+02 0.275E+03   -.375E+01 0.973E+02 -.281E+03   0.198E+01 0.149E+00 0.551E+01
   -.262E+02 0.173E+02 -.258E+03   0.261E+02 -.170E+02 0.259E+03   0.145E+00 -.311E+00 -.763E+00
   -.180E+02 -.182E+03 0.144E+03   0.178E+02 0.183E+03 -.144E+03   0.213E+00 -.530E+00 0.509E+00
   -.198E+02 0.209E+03 0.117E+03   0.194E+02 -.210E+03 -.117E+03   0.437E+00 0.922E+00 0.322E+00
   0.259E+02 -.179E+02 0.223E+03   -.255E+02 0.181E+02 -.224E+03   -.447E+00 -.206E+00 0.946E+00
   0.269E+02 -.187E+03 -.124E+03   -.264E+02 0.188E+03 0.125E+03   -.470E+00 -.747E+00 -.610E+00
   0.261E+02 0.202E+03 -.949E+02   -.257E+02 -.203E+03 0.952E+02   -.478E+00 0.925E+00 -.313E+00
   -.104E+03 0.201E+02 -.165E+03   0.106E+03 -.205E+02 0.166E+03   -.148E+01 0.416E+00 -.783E+00
   -.945E+02 -.146E+03 0.813E+02   0.960E+02 0.147E+03 -.813E+02   -.147E+01 -.774E+00 0.241E-01
   -.974E+02 0.133E+03 0.117E+03   0.989E+02 -.133E+03 -.118E+03   -.150E+01 0.438E+00 0.798E+00
   0.105E+03 0.176E+02 0.153E+03   -.106E+03 -.181E+02 -.154E+03   0.146E+01 0.456E+00 0.788E+00
   0.104E+03 -.148E+03 -.554E+02   -.105E+03 0.149E+03 0.554E+02   0.144E+01 -.897E+00 -.345E-01
   0.104E+03 0.126E+03 -.924E+02   -.106E+03 -.127E+03 0.932E+02   0.145E+01 0.479E+00 -.802E+00
   0.350E+00 -.453E+02 -.998E+02   -.266E+00 0.453E+02 0.100E+03   -.775E-01 -.308E-01 -.286E+00
   0.671E+00 -.470E+02 0.940E+02   -.535E+00 0.473E+02 -.941E+02   -.144E+00 -.220E+00 0.110E+00
   -.318E+01 0.973E+02 0.135E+02   0.336E+01 -.975E+02 -.137E+02   -.181E+00 0.227E+00 0.216E+00
   0.249E+01 -.486E+02 0.782E+02   -.264E+01 0.486E+02 -.786E+02   0.141E+00 0.100E-01 0.340E+00
   0.345E+01 -.490E+02 -.688E+02   -.357E+01 0.494E+02 0.689E+02   0.121E+00 -.319E+00 -.111E+00
   0.632E+01 0.934E+02 0.101E+02   -.649E+01 -.938E+02 -.990E+01   0.166E+00 0.328E+00 -.197E+00
   0.102E+03 -.655E+02 0.192E+03   -.103E+03 0.660E+02 -.193E+03   0.277E+00 -.530E+00 0.575E+00
   0.993E+02 0.201E+03 -.336E+02   -.996E+02 -.202E+03 0.334E+02   0.287E+00 0.813E+00 0.170E+00
   0.106E+03 -.136E+03 -.166E+03   -.106E+03 0.137E+03 0.167E+03   0.336E+00 -.294E+00 -.783E+00
   -.986E+02 -.670E+02 -.171E+03   0.989E+02 0.676E+02 0.171E+03   -.319E+00 -.531E+00 -.571E+00
   -.950E+02 0.191E+03 0.508E+02   0.953E+02 -.192E+03 -.507E+02   -.275E+00 0.768E+00 -.154E+00
   -.985E+02 -.132E+03 0.145E+03   0.989E+02 0.132E+03 -.146E+03   -.323E+00 -.257E+00 0.773E+00
   0.128E+03 -.876E+02 0.231E+03   -.129E+03 0.874E+02 -.231E+03   0.138E+01 0.226E+00 0.341E+00
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 -----------------------------------------------------------------------------------------------
   -.120E+02 0.266E+00 0.332E+02   -.867E-12 -.568E-12 -.227E-12   0.120E+02 -.253E+00 -.332E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.02426      1.12387     12.76752         0.000234     -0.001334     -0.002434
      1.22253     -0.57185     11.78116         0.002415      0.003620     -0.000565
      3.55046     -0.46124     13.67351         0.000972     -0.001771     -0.000668
      1.08347     12.10754      6.42555         0.000634      0.000029     -0.000217
      5.73290     10.43668      7.29075         0.001211      0.000920     -0.000721
      3.41176     10.52010      5.38721         0.002160     -0.001285      0.000127
     12.87260      1.10198     12.64965        -0.000048     -0.000578     -0.000579
      8.26077     -0.63948     11.80399         0.004661     -0.001536      0.001919
     10.57967     -0.52817     13.70523         0.001972      0.000498     -0.000786
      8.06809     12.10535      6.39981         0.000594      0.001147      0.000070
     12.71382     10.37085      7.28171        -0.001299     -0.002457     -0.002299
     10.38681     10.47374      5.37059        -0.000967     -0.000722      0.001101
      1.52407     -0.01106     17.39692        -0.001788      0.003556      0.001816
      3.85895      4.01872     10.32382         0.001132     -0.000863     -0.003872
      6.19913     -3.90294     10.24412         0.001520      0.000203     -0.003458
      5.43239     11.00261      1.65689        -0.000743      0.001653     -0.001636
      3.14214     15.14751      8.64941        -0.000838      0.002585      0.001829
      0.80610      6.94937      8.70925        -0.001670     -0.003076     -0.002084
      0.04963      4.84503      8.48782        -0.000294     -0.002775     -0.003072
      2.44747     -5.98908     10.61123         0.001386      0.001620     -0.000091
      4.72131      1.30073     18.91678         0.003015      0.004575     -0.001805
      6.97028     15.94504     10.45572         0.002817      0.003644     -0.006259
      4.59471      4.93012      8.38502         0.000169      0.000823     -0.002298
      2.26028     12.24948      0.08212        -0.001889      0.002335      0.000629
      6.01934      2.85321      9.73840        -0.000959      0.000049      0.001812
      1.49425     -4.02610     11.79012        -0.000606      0.004327     -0.002210
      3.82405      1.29346     16.60343         0.000774     -0.000293     -0.000764
      0.88504     13.81031      9.42054         0.002362     -0.001365     -0.000472
      5.54337      6.92806      7.26272         0.003295      0.001226     -0.001166
      3.20139     12.25428      2.37577         0.001396      0.000156      0.000568
      8.50744     -0.10090     17.41331         0.004609      0.002892      0.001534
     10.77372      4.05588     10.43408        -0.001490     -0.000974     -0.000428
     13.18121     -4.05330     10.31878         0.003954     -0.001735      0.000532
     12.43850     10.96763      1.67407        -0.002351      0.003842     -0.000606
     10.12308     15.06902      8.65952        -0.001146     -0.000238      0.002481
      7.73195      6.96523      8.74675        -0.002233     -0.002752     -0.000149
      6.96650      4.83016      8.57405        -0.002349      0.000351      0.005380
      9.39368     -6.08190     10.62993         0.002916      0.000409      0.002468
     11.69323      1.23488     18.99650        -0.000880      0.003006     -0.000883
     13.91883     15.80727     10.55640        -0.000260     -0.002113     -0.000124
     11.51364      4.91623      8.47710        -0.001586      0.000062      0.001178
      9.24173     12.21298      0.05400         0.002460     -0.000232      0.001565
     13.05949      2.87017      9.64135        -0.001641     -0.001824     -0.000127
      8.44832     -4.10405     11.79374         0.002869     -0.000654      0.002354
     10.74786      1.23921     16.70257         0.000078      0.001909      0.000951
      7.89128     13.92759      9.34923         0.000061      0.002401     -0.006111
     12.47400      6.87962      7.31330        -0.000555      0.000778      0.002638
     10.19067     12.20730      2.34468         0.001129     -0.003232      0.001533
      7.35528      3.07172     13.02206        -0.024514      0.009699     -0.013009
      0.91970      2.31008     10.61023        -0.005640     -0.006350      0.003950
      3.29687     -2.86771     11.71257         0.011810      0.004844     -0.001965
      5.64450      0.60166     15.70283         0.006814     -0.004345     -0.002840
      6.05063     13.37026      8.39949        -0.005586     -0.000437     -0.001425
      3.72025      8.05755      7.31172         0.004405      0.000328     -0.005585
      1.37700     11.65434      3.33139         0.003433      0.001694      0.001331
      6.99083      0.20933     15.94809         0.000318     -0.001265     -0.003254
      2.29620      2.64501     10.78422         0.001309      0.000215      0.002171
      4.65175     -2.83781     11.26720        -0.008029     -0.001229     -0.000107
      0.01294     11.29009      3.11258        -0.006572     -0.001887     -0.004164
      4.68100     13.73459      8.21257         0.000039      0.001002      0.004607
      2.35362      8.04111      7.72701        -0.006190     -0.000826     -0.000042
      0.48473      0.29395     17.27439         0.002259      0.002160     -0.001131
      2.81494      3.77413     10.12746         0.005237      0.003795      0.000763
      5.16761     -3.96475     10.59046        -0.000754      0.009394      0.002684
      6.47487     11.29704      1.77964        -0.003300      0.010488     -0.002413
      4.18445     14.89289      8.84218         0.002321      0.001342     -0.004876
      1.84349      6.90329      8.37861         0.001334     -0.001320     -0.005165
      6.69484      0.60653     18.35471         0.006984     -0.001501      0.004005
      2.04085      4.58991      9.30359        -0.007319      0.007534     -0.006680
      4.40788     -5.10732     10.33421         0.000229     -0.002756      0.004743
      0.27813     11.62026      0.69131        -0.005184      0.001283     -0.002006
      4.97286     15.71124      9.65151         0.000417      0.004736      0.002263
      2.61504      5.77200      8.63334         0.000788     -0.005870      0.003210
      0.68139      4.24335      9.14356         0.003371      0.001083     -0.002341
      3.06484     -5.10380     10.77346         0.007103      0.002208     -0.002462
      5.35950      0.97904     18.09175         0.002300      0.003266     -0.001107
      6.32685     15.34227      9.81227         0.006266      0.001959      0.006005
      3.96599      5.80722      8.22218         0.004238     -0.000301     -0.010103
      1.62859     11.96320      0.92494        -0.001865      0.001373      0.004141
      0.13821      3.13881      9.77787         0.003273     -0.002320      0.008774
      2.52679     -4.01781     11.43959         0.002225     -0.001831     -0.004024
      4.85071      0.98411     16.80110         0.000659     -0.001067     -0.005440
      6.84824     14.21166      9.20534         0.001516     -0.000232      0.003260
      4.50208      6.91455      7.58609        -0.001546      0.006741     -0.003356
      2.16102     11.97716      2.20301        -0.005194      0.001002      0.003033
      0.88384     -0.08811     14.87582         0.000704     -0.003814      0.001247
      3.21612      1.88642     11.66011        -0.004952     -0.001081      0.002686
      5.56221     -1.68860     11.47046        -0.002857     -0.002928      0.004215
      6.06934     10.93174      4.18218        -0.006870      0.002123     -0.000191
      3.75011     12.96084      7.37188        -0.001572      0.008018     -0.001478
      1.43287      9.16928      7.51880        -0.004735      0.001308      0.003687
      7.85234      2.30484     10.70119         0.008715     -0.003874      0.000914
     10.27262     -2.97499     11.74805         0.004789      0.000244      0.006552
     12.57640      0.65247     15.74651        -0.002718      0.005125     -0.002651
     13.02565     13.28276      8.43097         0.005536     -0.002642     -0.000032
     10.65952      8.02470      7.33465        -0.000528      0.002319      0.001876
      8.36018     11.63587      3.30664        -0.002448     -0.002600      0.007031
     13.94237      0.29925     15.96382         0.000263      0.000336      0.004624
      9.22043      2.66776     10.89563        -0.002905      0.002785     -0.000774
     11.63466     -2.97462     11.32216         0.008528      0.003750     -0.002276
      6.98779     11.29965      3.09161        -0.006133     -0.002987      0.000540
     11.66224     13.65445      8.22536        -0.001730      0.005436      0.006597
      9.29118      8.02749      7.74881         0.000958      0.003532      0.001053
      7.47996      0.23012     17.26397         0.000905     -0.006506     -0.001434
      9.73152      3.80367     10.23867         0.002175     -0.006108      0.003532
     12.14544     -4.10292     10.65452        -0.004790     -0.004216      0.002611
     13.47432     11.28267      1.80007        -0.001388      0.002046     -0.000478
     11.15852     14.80028      8.86813         0.004603     -0.000586      0.002349
      8.77035      6.90466      8.42038        -0.004295     -0.000723      0.003090
     13.67822      0.62027     18.38426        -0.001688      0.003149      0.006691
      8.95719      4.60307      9.39791         0.000515      0.002763     -0.004891
     11.37079     -5.23032     10.38939         0.005441     -0.005775     -0.004837
      7.25280     11.61465      0.66782        -0.000673     -0.001859     -0.007258
     11.93667     15.59313      9.70855        -0.000851      0.006936     -0.000058
      9.53445      5.77301      8.70277        -0.002050     -0.009652      0.004169
      7.60128      4.23976      9.23682        -0.003021     -0.002704      0.001777
     10.02090     -5.20599     10.80457         0.000120     -0.009895     -0.001223
     12.32528      0.95476     18.15193        -0.002407      0.003174      0.007142
     13.28615     15.21835      9.88980         0.006106     -0.004918      0.003941
     10.88745      5.79120      8.29337        -0.000175     -0.005824      0.005218
      8.60894     11.93743      0.89943         0.004260      0.007705     -0.003745
      7.06478      3.13089      9.87234        -0.007384     -0.008228      0.001976
      9.48714     -4.11152     11.46105        -0.001205      0.008193      0.003210
     11.79024      0.96912     16.87481        -0.001694      0.001744     -0.008776
     13.81443     14.10016      9.26877         0.000864     -0.003902     -0.005542
     11.43155      6.88048      7.63405        -0.000503      0.001371      0.001049
      9.14555     11.94578      2.17552        -0.002708      0.000163      0.004044
      7.90525     -0.24366     14.88302        -0.001973     -0.007683      0.000840
     10.15117      1.90934     11.75508         0.004700     -0.004479      0.004695
     12.53910     -1.83208     11.53048         0.001699      0.000164     -0.000252
     13.06811     10.89735      4.19758         0.000028     -0.000228      0.004821
     10.74311     12.90491      7.35422        -0.003710     -0.003713     -0.005662
      8.38593      9.16831      7.52519        -0.005778      0.001449      0.001395
      0.32697      1.24006     11.17650         0.003019      0.002508     -0.000927
      2.71408     -1.86591     12.39116         0.006000      0.002860     -0.008247
      5.08454      0.62223     14.47277         0.006364     -0.008930     -0.002119
      6.61704     12.27354      7.86497        -0.000694      0.002933      0.001011
      4.29608      9.08801      6.66639        -0.003233     -0.002210     -0.001269
      1.95251     11.71719      4.54585         0.000306     -0.001157      0.000777
      0.42878     -0.08545     13.66265         0.002338     -0.002174      0.003434
      2.71475      0.88727     12.32650         0.000042      0.007343      0.009269
      5.13857     -0.63930     12.11482        -0.001470      0.000160     -0.007331
      6.49793     10.99626      5.40417         0.000394      0.000734     -0.002276
      4.17617     11.86655      6.82153         0.000137     -0.001729      0.004449
      1.86482     10.20890      6.87748        -0.003163     -0.002374      0.000441
      4.43431      2.20873     11.75771         0.002860     -0.002324     -0.006747
      6.75354     -1.75941     11.02176         0.005262     -0.000733      0.002051
      2.09138     -0.41392     15.13087         0.000499      0.003422     -0.000240
      2.54940     13.35647      7.19775        -0.007165      0.000046      0.001869
      0.23321      9.11251      7.95199        -0.004017     -0.002282     -0.001853
      4.87249     10.56983      3.92637        -0.003876      0.004189     -0.002870
      7.28085      1.20156     11.23396         0.001546     -0.004553     -0.002101
      9.70136     -1.96195     12.41891         0.003554     -0.003275     -0.001492
     12.00286      0.71211     14.53038        -0.005596      0.003085      0.003582
     13.59707     12.19848      7.87939         0.000978     -0.003159      0.000685
     11.24675      9.03762      6.67535        -0.002158     -0.002141     -0.001469
      8.94031     11.68238      4.51906        -0.002186     -0.002234      0.000161
      7.42911     -0.39709     13.69287        -0.000602     -0.007976      0.001765
      9.72019      0.82721     12.32464        -0.000481      0.002160      0.002511
     12.08948     -0.79410     12.16595         0.001609      0.001044     -0.004646
     13.50320     10.94016      5.41690        -0.001442      0.001202      0.001195
     11.16403     11.80962      6.80323        -0.000668     -0.000088      0.002290
      8.82201     10.18326      6.84732        -0.001309     -0.001399     -0.000056
     11.34846      2.30980     11.91593         0.000162     -0.002927     -0.003388
     13.73922     -1.87223     11.09923         0.006268     -0.001399      0.004652
      9.13072     -0.48152     15.15533         0.000442      0.003190      0.000567
      9.55317     13.32299      7.15848         0.000321     -0.004029      0.003445
      7.19462      9.14755      7.98191        -0.005055     -0.002167      0.001241
     11.87213     10.53254      3.93735        -0.003730      0.002424     -0.000953
      6.76275      2.55025     13.59728         0.005422     -0.004369     -0.007475
 -----------------------------------------------------------------------------------
    total drift:                                0.003667      0.012336     -0.004883


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1277.06416610 eV

  energy  without entropy=    -1277.06416610  energy(sigma->0) =    -1277.06416610
 


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


    POTLOK:  cpu time    0.8415: real time    0.8415


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


 stress matrix after NEB project (eV)
      1.14684     -1.47242     -0.39758
     -1.47242     -1.73312      0.33822
     -0.39758      0.33822     -1.19331
  FORCES: max atom, RMS     0.029398    0.006486
  FORCE total and by dimension    0.084563    0.024514
  Stress total and by dimension    3.259429    1.733117
 writing wavefunctions
     LOOP+:  cpu time  223.1108: real time  223.2101
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.268   6.292   4.900  11.459
  2        0.207   6.190   4.951  11.348
  3        0.208   6.194   4.954  11.357
  4        0.204   6.187   4.949  11.340
  5        0.204   6.186   4.949  11.338
  6        0.204   6.187   4.949  11.340
  7        0.204   6.186   4.950  11.340
  8        0.209   6.197   4.953  11.359
  9        0.206   6.188   4.949  11.344
 10        0.204   6.186   4.949  11.339
 11        0.204   6.187   4.949  11.339
 12        0.203   6.185   4.948  11.337
 13        0.642   0.048   0.000   0.690
 14        0.642   0.048   0.000   0.690
 15        0.642   0.048   0.000   0.690
 16        0.642   0.048   0.000   0.689
 17        0.642   0.048   0.000   0.690
 18        0.642   0.048   0.000   0.690
 19        0.647   0.046   0.000   0.693
 20        0.647   0.046   0.000   0.692
 21        0.646   0.046   0.000   0.692
 22        0.647   0.046   0.000   0.692
 23        0.647   0.046   0.000   0.693
 24        0.646   0.046   0.000   0.692
 25        0.639   0.047   0.000   0.686
 26        0.641   0.046   0.000   0.687
 27        0.641   0.046   0.000   0.687
 28        0.641   0.046   0.000   0.687
 29        0.641   0.046   0.000   0.688
 30        0.641   0.046   0.000   0.687
 31        0.642   0.048   0.000   0.690
 32        0.642   0.048   0.000   0.689
 33        0.642   0.048   0.000   0.690
 34        0.642   0.048   0.000   0.690
 35        0.642   0.048   0.000   0.690
 36        0.642   0.048   0.000   0.689
 37        0.646   0.046   0.000   0.692
 38        0.647   0.046   0.000   0.692
 39        0.647   0.046   0.000   0.692
 40        0.646   0.046   0.000   0.692
 41        0.646   0.046   0.000   0.692
 42        0.646   0.046   0.000   0.692
 43        0.642   0.046   0.000   0.688
 44        0.641   0.046   0.000   0.687
 45        0.640   0.046   0.000   0.687
 46        0.641   0.046   0.000   0.687
 47        0.641   0.046   0.000   0.687
 48        0.641   0.046   0.000   0.687
 49        0.618   0.119   0.000   0.737
 50        0.853   1.709   0.000   2.562
 51        0.855   1.713   0.000   2.567
 52        0.853   1.711   0.000   2.564
 53        0.853   1.708   0.000   2.561
 54        0.853   1.709   0.000   2.562
 55        0.853   1.709   0.000   2.562
 56        0.860   1.788   0.000   2.648
 57        0.859   1.786   0.000   2.644
 58        0.856   1.782   0.000   2.638
 59        0.858   1.789   0.000   2.647
 60        0.857   1.786   0.000   2.644
 61        0.858   1.790   0.000   2.649
 62        0.872   1.767   0.000   2.639
 63        0.872   1.768   0.000   2.639
 64        0.870   1.762   0.000   2.632
 65        0.871   1.765   0.000   2.636
 66        0.871   1.765   0.000   2.636
 67        0.872   1.768   0.000   2.640
 68        0.860   1.777   0.000   2.637
 69        0.860   1.780   0.000   2.640
 70        0.859   1.776   0.000   2.635
 71        0.860   1.780   0.000   2.640
 72        0.859   1.777   0.000   2.636
 73        0.860   1.780   0.000   2.641
 74        0.871   1.764   0.000   2.635
 75        0.872   1.763   0.000   2.635
 76        0.870   1.762   0.000   2.632
 77        0.871   1.762   0.000   2.633
 78        0.871   1.762   0.000   2.633
 79        0.871   1.762   0.000   2.633
 80        0.870   1.786   0.000   2.656
 81        0.871   1.787   0.000   2.658
 82        0.870   1.784   0.000   2.654
 83        0.870   1.785   0.000   2.655
 84        0.870   1.785   0.000   2.655
 85        0.871   1.785   0.000   2.656
 86        0.861   1.690   0.000   2.551
 87        0.862   1.694   0.000   2.556
 88        0.858   1.681   0.000   2.539
 89        0.861   1.688   0.000   2.549
 90        0.861   1.687   0.000   2.548
 91        0.861   1.689   0.000   2.550
 92        0.852   1.710   0.000   2.562
 93        0.855   1.713   0.000   2.567
 94        0.854   1.710   0.000   2.563
 95        0.854   1.710   0.000   2.564
 96        0.853   1.708   0.000   2.561
 97        0.853   1.708   0.000   2.562
 98        0.859   1.791   0.000   2.649
 99        0.858   1.783   0.000   2.642
100        0.858   1.791   0.000   2.649
101        0.858   1.788   0.000   2.645
102        0.858   1.790   0.000   2.648
103        0.858   1.787   0.000   2.645
104        0.872   1.768   0.000   2.640
105        0.871   1.766   0.000   2.638
106        0.872   1.767   0.000   2.639
107        0.872   1.767   0.000   2.639
108        0.872   1.768   0.000   2.639
109        0.871   1.765   0.000   2.636
110        0.860   1.780   0.000   2.640
111        0.860   1.774   0.000   2.634
112        0.860   1.781   0.000   2.641
113        0.860   1.779   0.000   2.639
114        0.860   1.782   0.000   2.642
115        0.859   1.778   0.000   2.637
116        0.871   1.762   0.000   2.633
117        0.872   1.764   0.000   2.635
118        0.871   1.762   0.000   2.633
119        0.871   1.763   0.000   2.634
120        0.871   1.761   0.000   2.632
121        0.871   1.762   0.000   2.633
122        0.872   1.782   0.000   2.654
123        0.871   1.787   0.000   2.657
124        0.871   1.785   0.000   2.656
125        0.871   1.786   0.000   2.657
126        0.871   1.785   0.000   2.655
127        0.871   1.786   0.000   2.656
128        0.861   1.690   0.000   2.551
129        0.861   1.689   0.000   2.550
130        0.861   1.688   0.000   2.549
131        0.861   1.689   0.000   2.550
132        0.861   1.689   0.000   2.550
133        0.861   1.688   0.000   2.549
134        1.549   3.573   0.000   5.122
135        1.550   3.580   0.000   5.130
136        1.550   3.577   0.000   5.127
137        1.550   3.572   0.000   5.122
138        1.549   3.573   0.000   5.123
139        1.549   3.574   0.000   5.123
140        1.564   3.598   0.000   5.162
141        1.564   3.599   0.000   5.163
142        1.564   3.583   0.000   5.146
143        1.564   3.598   0.000   5.162
144        1.564   3.598   0.000   5.162
145        1.564   3.599   0.000   5.163
146        1.575   3.564   0.000   5.138
147        1.569   3.579   0.000   5.148
148        1.569   3.573   0.000   5.142
149        1.570   3.570   0.000   5.140
150        1.569   3.573   0.000   5.142
151        1.570   3.571   0.000   5.141
152        1.552   3.562   0.000   5.114
153        1.551   3.577   0.000   5.127
154        1.550   3.574   0.000   5.124
155        1.550   3.575   0.000   5.125
156        1.550   3.572   0.000   5.122
157        1.550   3.573   0.000   5.123
158        1.567   3.593   0.000   5.160
159        1.563   3.599   0.000   5.163
160        1.564   3.597   0.000   5.160
161        1.564   3.597   0.000   5.162
162        1.564   3.598   0.000   5.162
163        1.564   3.597   0.000   5.161
164        1.570   3.572   0.000   5.143
165        1.570   3.572   0.000   5.142
166        1.569   3.573   0.000   5.143
167        1.570   3.572   0.000   5.142
168        1.570   3.571   0.000   5.141
169        1.569   3.572   0.000   5.141
170        1.571   3.507   0.000   5.078
------------------------------------------------
tot      156.622 355.908  59.351 571.881
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   0.023   3.538   3.586
  2        0.029   0.034   4.315   4.378
  3       -0.028  -0.036  -4.316  -4.380
  4        0.029   0.033   4.324   4.387
  5        0.029   0.033   4.324   4.386
  6       -0.029  -0.033  -4.323  -4.385
  7       -0.029  -0.033  -4.322  -4.384
  8       -0.028  -0.036  -4.305  -4.368
  9        0.030   0.033   4.318   4.381
 10       -0.029  -0.033  -4.325  -4.387
 11       -0.029  -0.033  -4.326  -4.388
 12        0.029   0.033   4.325   4.387
 13        0.000  -0.000   0.000   0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000  -0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000   0.000
 23        0.000  -0.000   0.000  -0.000
 24       -0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000  -0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39        0.000  -0.000   0.000   0.000
 40        0.000  -0.000   0.000  -0.000
 41       -0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44        0.000  -0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000   0.000   0.000  -0.000
 49        0.009   0.001   0.000   0.009
 50       -0.000   0.002   0.000   0.001
 51       -0.000  -0.002   0.000  -0.002
 52       -0.000   0.002   0.000   0.001
 53       -0.000   0.002   0.000   0.002
 54        0.000  -0.002   0.000  -0.002
 55       -0.000   0.002   0.000   0.002
 56       -0.001  -0.006   0.000  -0.007
 57        0.000  -0.003   0.000  -0.003
 58       -0.000   0.002   0.000   0.002
 59       -0.000  -0.005   0.000  -0.005
 60       -0.000  -0.005   0.000  -0.005
 61        0.000   0.005   0.000   0.005
 62       -0.000  -0.003   0.000  -0.003
 63        0.000   0.002   0.000   0.002
 64       -0.000  -0.004   0.000  -0.004
 65       -0.000  -0.003   0.000  -0.003
 66        0.000   0.003   0.000   0.003
 67       -0.000  -0.003   0.000  -0.003
 68       -0.000  -0.005   0.000  -0.006
 69       -0.000  -0.003   0.000  -0.003
 70        0.000   0.003   0.000   0.003
 71       -0.000  -0.003   0.000  -0.004
 72       -0.000  -0.003   0.000  -0.004
 73        0.000   0.003   0.000   0.003
 74        0.000   0.002   0.000   0.003
 75       -0.000  -0.003   0.000  -0.003
 76        0.000   0.004   0.000   0.004
 77        0.000   0.003   0.000   0.003
 78       -0.000  -0.003   0.000  -0.003
 79        0.000   0.003   0.000   0.003
 80        0.000  -0.002   0.000  -0.002
 81       -0.000   0.002   0.000   0.002
 82       -0.000  -0.004   0.000  -0.005
 83        0.000  -0.002   0.000  -0.002
 84       -0.000   0.002   0.000   0.002
 85        0.000  -0.002   0.000  -0.002
 86       -0.002  -0.009   0.000  -0.011
 87        0.001   0.005   0.000   0.006
 88       -0.002  -0.013   0.000  -0.016
 89       -0.002  -0.009   0.000  -0.011
 90        0.002   0.008   0.000   0.010
 91       -0.002  -0.009   0.000  -0.011
 92       -0.000  -0.002   0.000  -0.002
 93       -0.000   0.002   0.000   0.002
 94        0.000  -0.002   0.000  -0.002
 95        0.000  -0.002   0.000  -0.002
 96       -0.000   0.001   0.000   0.001
 97        0.000  -0.002   0.000  -0.002
 98        0.000   0.005   0.000   0.005
 99        0.000   0.002   0.000   0.002
100       -0.000  -0.005   0.000  -0.005
101        0.000   0.005   0.000   0.005
102        0.000   0.005   0.000   0.005
103       -0.000  -0.004   0.000  -0.005
104        0.000   0.003   0.000   0.004
105       -0.000  -0.002   0.000  -0.003
106        0.000   0.003   0.000   0.003
107        0.000   0.003   0.000   0.003
108       -0.000  -0.003   0.000  -0.003
109        0.000   0.002   0.000   0.002
110        0.000   0.003   0.000   0.004
111        0.000  -0.000   0.000  -0.000
112       -0.000  -0.003   0.000  -0.004
113        0.000   0.003   0.000   0.004
114        0.000   0.003   0.000   0.004
115       -0.000  -0.003   0.000  -0.003
116       -0.000  -0.002   0.000  -0.002
117        0.000   0.003   0.000   0.004
118       -0.000  -0.003   0.000  -0.003
119       -0.000  -0.003   0.000  -0.003
120        0.000   0.002   0.000   0.003
121       -0.000  -0.003   0.000  -0.004
122        0.000  -0.000   0.000   0.000
123        0.000  -0.003   0.000  -0.002
124       -0.000   0.002   0.000   0.002
125       -0.000   0.002   0.000   0.002
126        0.000  -0.002   0.000  -0.002
127       -0.000   0.002   0.000   0.002
128        0.001   0.011   0.000   0.012
129       -0.002  -0.012   0.000  -0.014
130        0.002   0.010   0.000   0.012
131        0.002   0.009   0.000   0.010
132       -0.002  -0.008   0.000  -0.010
133        0.002   0.008   0.000   0.010
134        0.001   0.000   0.000   0.001
135       -0.001  -0.005   0.000  -0.005
136       -0.002  -0.011   0.000  -0.013
137        0.001   0.002   0.000   0.003
138       -0.001  -0.002   0.000  -0.003
139        0.001   0.002   0.000   0.003
140        0.000   0.012   0.000   0.012
141       -0.000  -0.018   0.000  -0.019
142       -0.006  -0.028   0.000  -0.034
143        0.000   0.010   0.000   0.011
144       -0.000  -0.011   0.000  -0.011
145        0.000   0.011   0.000   0.012
146        0.006   0.042   0.000   0.047
147       -0.003  -0.023   0.000  -0.026
148       -0.003  -0.024   0.000  -0.028
149        0.003   0.022   0.000   0.025
150       -0.003  -0.023   0.000  -0.026
151       -0.003  -0.022   0.000  -0.025
152       -0.003  -0.010   0.000  -0.014
153        0.001  -0.001   0.000   0.000
154       -0.001  -0.001   0.000  -0.002
155       -0.001  -0.002   0.000  -0.004
156        0.001   0.003   0.000   0.004
157       -0.001  -0.003   0.000  -0.004
158        0.000  -0.011   0.000  -0.011
159        0.000   0.011   0.000   0.011
160       -0.000  -0.013   0.000  -0.013
161       -0.000  -0.012   0.000  -0.012
162        0.000   0.011   0.000   0.011
163       -0.000  -0.010   0.000  -0.011
164       -0.004  -0.024   0.000  -0.028
165        0.003   0.022   0.000   0.025
166        0.003   0.026   0.000   0.029
167       -0.003  -0.022   0.000  -0.025
168        0.003   0.021   0.000   0.025
169        0.003   0.022   0.000   0.026
170        0.003   0.029   0.000   0.032
------------------------------------------------
tot       -0.004  -0.072  -0.770  -0.845
 

 total amount of memory used by VASP on root node   312793. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      61100. kBytes
   fftplans  :      19843. kBytes
   grid      :      57571. kBytes
   one-center:        528. kBytes
   wavefun   :     143751. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      364.721
                            User time (sec):      361.472
                          System time (sec):        3.249
                         Elapsed time (sec):      366.601
  
                   Maximum memory used (kb):      553376.
                   Average memory used (kb):           0.
  
                          Minor page faults:       123909
                          Major page faults:           10
                 Voluntary context switches:         7392
