 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.08  04:16:31
 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 Mg 13Apr2007                  
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 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 Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  2       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mg Fe  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: Mg Fe  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.469  0.954  0.315- 114 2.02 116 2.03 151 2.03 121 2.03 148 2.07  10 2.92  13 2.93
   2  0.471  0.362  0.046- 118 2.02 120 2.03 125 2.03 141 2.03 153 2.07   9 2.93  12 2.93
   3  0.192  0.982  0.694- 137 2.02 133 2.03 156 2.03 140 2.03 157 2.06   8 2.92  16 2.93
   4  0.865  0.649  0.026- 167 2.02 139 2.03 161 2.03 130 2.03 126 2.07   5 2.93  17 2.93
   5  0.199  0.713  0.017- 130 2.02 127 2.03 138 2.03 160 2.04 161 2.06  17 2.93   4 2.93
   6  0.864  0.380  0.352- 159 2.02 135 2.03 129 2.03 165 2.03 131 2.07   7 2.92  15 2.93
   7  0.197  0.307  0.287- 135 2.02 132 2.03 164 2.03 128 2.03 165 2.07  15 2.92   6 2.92
   8  0.859  0.973  0.621- 163 2.02 134 2.03 157 2.03 140 2.04 136 2.07   3 2.92  16 2.92
   9  0.137  0.353  0.973- 125 2.02 154 2.03 119 2.03 145 2.03 141 2.07   2 2.93  12 2.93
  10  0.803  0.019  0.306- 155 2.02 114 2.03 152 2.03 148 2.03 115 2.07   1 2.92  13 2.92
  11  0.136  0.623  0.648- 117 2.00 123 2.01 150 2.01 144 2.02 146 2.07  14 2.93  18 3.02
  12  0.803  0.288  0.981- 145 2.02 153 2.03 118 2.03 142 2.03 119 2.07   2 2.93   9 2.93
  13  0.136  0.027  0.380- 121 2.02 115 2.03 155 2.03 149 2.03 151 2.07  10 2.92   1 2.93
  14  0.798  0.693  0.713- 143 1.99 147 1.99 150 2.01 122 2.05 123 2.05  83 2.85  11 2.93  18 2.97

  15  0.530  0.315  0.360- 164 2.02 131 2.03 166 2.03 159 2.03 128 2.07   7 2.92   6 2.93
  16  0.527  0.046  0.686- 156 2.02 163 2.03 136 2.03 158 2.03 133 2.07   8 2.92   3 2.93
  17  0.532  0.640  0.953- 160 2.02 126 2.03 162 2.03 167 2.03 138 2.07   5 2.93   4 2.93
  18  0.481  0.684  0.631- 168 1.64 122 2.00 117 2.00 124 2.09 146 2.15 143 2.18  14 2.97  11 3.02

  19  0.490  0.858  0.163-  42 1.09
  20  0.159  0.527  0.497-  46 1.09
  21  0.489  0.306  0.142-  48 1.09
  22  0.154  0.972  0.475-  52 1.09
  23  0.477  0.835  0.692-  54 1.09
  24  0.157  0.505  0.028-  58 1.09
  25  0.179  0.809  0.169-  64 1.09
  26  0.178  0.362  0.192-  70 1.09
  27  0.170  0.830  0.640-  76 1.09
  28  0.821  0.192  0.830-  82 1.09
  29  0.824  0.639  0.808-  88 1.09
  30  0.822  0.170  0.361-  94 1.09
  31  0.509  0.143  0.837-  96 1.09
  32  0.847  0.476  0.502- 100 1.09
  33  0.511  0.697  0.857- 102 1.09
  34  0.842  0.028  0.525- 106 1.09
  35  0.510  0.164  0.305- 108 1.09
  36  0.846  0.498  0.972- 112 1.09
  37  0.819  0.645  0.513- 113 1.10
  38  0.910  0.581  0.449- 113 1.10
  39  0.072  0.626  0.508- 113 1.10
  40  0.973  0.653  0.463- 113 1.10
  41  0.755  0.889  0.212- 114 1.35  42 1.40  44 1.43
  42  0.642  0.848  0.164-  19 1.09  41 1.40  60 1.40
  43  0.090  0.913  0.261- 116 1.27 115 1.29  44 1.48
  44  0.954  0.874  0.213-  64 1.40  41 1.43  43 1.48
  45  0.426  0.556  0.546- 117 1.36  46 1.40  80 1.43
  46  0.310  0.515  0.498-  20 1.09  45 1.40  62 1.40
  47  0.755  0.324  0.111- 118 1.35  48 1.40  50 1.43
  48  0.641  0.318  0.153-  21 1.09  47 1.40  66 1.40
  49  0.091  0.349  0.088- 120 1.27 119 1.29  50 1.48
  50  0.955  0.340  0.126-  70 1.40  47 1.43  49 1.48
  51  0.420  0.990  0.445- 121 1.35  52 1.40  86 1.43
  52  0.306  0.984  0.486-  22 1.09  51 1.40  68 1.40
  53  0.744  0.787  0.676- 122 1.36  54 1.40  56 1.43
  54  0.630  0.834  0.681-  23 1.09  53 1.40  72 1.40
  55  0.079  0.739  0.653- 124 1.27 123 1.29  56 1.48
  56  0.944  0.787  0.661-  76 1.40  53 1.43  55 1.48
  57  0.423  0.456  0.011- 125 1.35  58 1.40  92 1.43
  58  0.309  0.503  0.016-  24 1.09  57 1.40  74 1.40
  59  0.578  0.755  0.071- 127 1.27 126 1.29  60 1.48
  60  0.714  0.794  0.119-  42 1.40  63 1.43  59 1.48
  61  0.243  0.422  0.406- 129 1.27 128 1.29  62 1.48
  62  0.381  0.461  0.454-  46 1.40  99 1.43  61 1.48
  63  0.914  0.779  0.120- 130 1.35  64 1.40  60 1.43
  64  0.027  0.820  0.168-  25 1.09  63 1.40  44 1.40
  65  0.576  0.319  0.246- 132 1.27 131 1.29  66 1.48
  66  0.713  0.328  0.207-  48 1.40  69 1.43  65 1.48
  67  0.240  0.985  0.579- 134 1.27 133 1.29  68 1.48
  68  0.377  0.994  0.540-  52 1.40 105 1.43  67 1.48
  69  0.912  0.344  0.222- 135 1.35  70 1.40  66 1.43
  70  0.026  0.350  0.181-  26 1.09  69 1.40  50 1.40
  71  0.569  0.927  0.681- 137 1.27 136 1.29  72 1.48
  72  0.704  0.879  0.672-  54 1.40  75 1.43  71 1.48
  73  0.245  0.595  0.014- 139 1.27 138 1.29  74 1.48
  74  0.381  0.547  0.006-  58 1.40 111 1.43  73 1.48
  75  0.904  0.879  0.657- 140 1.35  76 1.40  72 1.43
  76  0.017  0.832  0.652-  27 1.09  56 1.40  75 1.40
  77  0.424  0.247  0.927- 142 1.27 141 1.29  78 1.48
  78  0.287  0.208  0.880-  96 1.40  81 1.43  77 1.48
  79  0.759  0.578  0.595- 144 1.27 143 1.29  80 1.48
  80  0.624  0.540  0.546- 100 1.40  45 1.43  79 1.48
  81  0.087  0.223  0.879- 145 1.35  82 1.40  78 1.43
  82  0.973  0.182  0.832-  28 1.09  81 1.40  98 1.40
  83  0.421  0.685  0.753- 147 1.27 146 1.30  84 1.49  14 2.85
  84  0.286  0.675  0.792- 102 1.40  87 1.43  83 1.49
  85  0.756  0.015  0.421- 149 1.27 148 1.29  86 1.48
  86  0.619  0.006  0.460- 106 1.40  51 1.43  85 1.48
  87  0.088  0.658  0.777- 150 1.35  88 1.40  84 1.43
  88  0.975  0.652  0.818-  29 1.09  87 1.40 104 1.40
  89  0.424  0.073  0.319- 152 1.27 151 1.29  90 1.48
  90  0.287  0.121  0.327- 108 1.40  93 1.43  89 1.48
  91  0.758  0.407  0.986- 154 1.27 153 1.29  92 1.48
  92  0.622  0.455  0.994- 112 1.40  57 1.43  91 1.48
  93  0.088  0.122  0.344- 155 1.35  94 1.40  90 1.43
  94  0.974  0.168  0.349-  30 1.09  93 1.40 110 1.40
  95  0.243  0.112  0.788- 156 1.35  96 1.40  98 1.43
  96  0.358  0.153  0.835-  31 1.09  95 1.40  78 1.40
  97  0.907  0.088  0.740- 158 1.27 157 1.29  98 1.48
  98  0.044  0.127  0.787-  82 1.40  95 1.43  97 1.48
  99  0.580  0.445  0.454- 159 1.35 100 1.40  62 1.43
 100  0.696  0.487  0.501-  32 1.09  80 1.40  99 1.40
 101  0.248  0.678  0.887- 160 1.35 102 1.40 104 1.43
 102  0.360  0.684  0.846-  33 1.09 101 1.40  84 1.40
 103  0.912  0.652  0.911- 162 1.27 161 1.29 104 1.48
 104  0.048  0.661  0.872-  88 1.40 101 1.43 103 1.48
 105  0.576  0.010  0.556- 163 1.35 106 1.40  68 1.43
 106  0.690  0.016  0.515-  34 1.09 105 1.40  86 1.40
 107  0.245  0.212  0.323- 164 1.35 108 1.40 110 1.43
 108  0.359  0.165  0.318-  35 1.09 107 1.40  90 1.40
 109  0.909  0.261  0.348- 166 1.27 165 1.29 110 1.48
 110  0.046  0.213  0.339-  94 1.40 107 1.43 109 1.48
 111  0.580  0.546  0.989- 167 1.35 112 1.40  74 1.43
 112  0.694  0.499  0.984-  36 1.09 111 1.40  92 1.40
 113  0.943  0.626  0.483-  40 1.10  39 1.10  37 1.10  38 1.10
 114  0.672  0.940  0.253-  41 1.35   1 2.02  10 2.03
 115  0.028  0.964  0.301-  43 1.29  13 2.03  10 2.07
 116  0.263  0.896  0.262-  43 1.27   1 2.03
 117  0.343  0.606  0.589-  45 1.36  11 2.00  18 2.00
 118  0.672  0.314  0.060-  47 1.35   2 2.02  12 2.03
 119  0.029  0.337  0.036-  49 1.29   9 2.03  12 2.07
 120  0.264  0.367  0.104-  49 1.27   2 2.03
 121  0.338  0.980  0.393-  51 1.35  13 2.02   1 2.03
 122  0.661  0.747  0.688-  53 1.36  18 2.00  14 2.05
 123  0.013  0.697  0.660-  55 1.29  11 2.01  14 2.05
 124  0.254  0.740  0.638-  55 1.27  18 2.09
 125  0.340  0.415  0.021-  57 1.35   9 2.02   2 2.03
 126  0.640  0.703  0.031-  59 1.29  17 2.03   4 2.07
 127  0.406  0.771  0.070-  59 1.27   5 2.03
 128  0.305  0.370  0.366-  61 1.29   7 2.03  15 2.07
 129  0.071  0.438  0.405-  61 1.27   6 2.03
 130  0.997  0.728  0.079-  63 1.35   5 2.02   4 2.03
 131  0.638  0.331  0.297-  65 1.29  15 2.03   6 2.07
 132  0.403  0.301  0.230-  65 1.27   7 2.03
 133  0.301  0.997  0.631-  67 1.29   3 2.03  16 2.07
 134  0.067  0.967  0.563-  67 1.27   8 2.03
 135  0.995  0.354  0.273-  69 1.35   7 2.02   6 2.03
 136  0.633  0.967  0.670-  71 1.29  16 2.03   8 2.07
 137  0.397  0.929  0.699-  71 1.27   3 2.02
 138  0.306  0.634  0.002-  73 1.29   5 2.03  17 2.07
 139  0.072  0.596  0.032-  73 1.27   4 2.03
 140  0.988  0.919  0.647-  75 1.35   3 2.03   8 2.04
 141  0.363  0.298  0.967-  77 1.29   2 2.03   9 2.07
 142  0.597  0.230  0.929-  77 1.27  12 2.03
 143  0.689  0.626  0.639-  79 1.29  14 1.99  18 2.18
 144  0.935  0.564  0.594-  79 1.27  11 2.02
 145  0.005  0.275  0.919-  81 1.35  12 2.02   9 2.03
 146  0.358  0.676  0.702-  83 1.30  11 2.07  18 2.15
 147  0.593  0.702  0.771-  83 1.27  14 1.99
 148  0.695  0.003  0.370-  85 1.29  10 2.03   1 2.07
 149  0.929  0.033  0.438-  85 1.27  13 2.03
 150  0.005  0.647  0.726-  87 1.35  14 2.01  11 2.01
 151  0.362  0.033  0.331-  89 1.29   1 2.03  13 2.07
 152  0.596  0.072  0.301-  89 1.27  10 2.03
 153  0.696  0.367  0.997-  91 1.29  12 2.03   2 2.07
 154  0.931  0.406  0.968-  91 1.27   9 2.03
 155  0.005  0.081  0.354-  93 1.35  10 2.02  13 2.03
 156  0.325  0.060  0.747-  95 1.35  16 2.02   3 2.03
 157  0.967  0.036  0.700-  97 1.29   8 2.03   3 2.06
 158  0.734  0.104  0.738-  97 1.27  16 2.03
 159  0.661  0.394  0.414-  99 1.35   6 2.02  15 2.03
 160  0.331  0.688  0.938- 101 1.35  17 2.02   5 2.04
 161  0.974  0.664  0.963- 103 1.29   4 2.03   5 2.06
 162  0.740  0.634  0.895- 103 1.27  17 2.03
 163  0.658  0.021  0.607- 105 1.35   8 2.02  16 2.03
 164  0.328  0.253  0.313- 107 1.35  15 2.02   7 2.03
 165  0.971  0.301  0.337- 109 1.29   6 2.03   7 2.07
 166  0.737  0.262  0.366- 109 1.27  15 2.03
 167  0.663  0.587  0.979- 111 1.35   4 2.02  17 2.03
 168  0.571  0.681  0.572-  18 1.64
 

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      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000 -0.000000      2.000000
  0.500000  0.000000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.036286  0.000055  0.000033      2.000000
  0.072571  0.000110  0.000066      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    430
   number of dos      NEDOS =    301   number of ions     NIONS =    168
   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=  21862
   dimension x,y,z NGX =    54 NGY =  196 NGZ =  196
   dimension x,y,z NGXF=   108 NGYF=  392 NGZF=  392
   support grid    NGXF=   108 NGYF=  392 NGZF=  392
   ions per type =              17   1  22  73  55
 NGX,Y,Z   is equivalent  to a cutoff of  13.03, 12.48, 12.48 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.06, 24.97, 24.95 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    51 NGY =  194 NGZ =  194
 SYSTEM =  unknown system                          
 POSCAR =  Mg Fe  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.  12.81 48.54 48.56*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
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.108E-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 =  24.30 55.85  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   2.00  8.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     686.0000    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 =  0.58E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.21       163.38
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.904501  1.709259 11.131228  0.818122
  Thomas-Fermi vector in A             =   2.027956
 
 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           87
 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 :     4067.44
      direct lattice vectors                 reciprocal lattice vectors
     6.889800000  0.000000000  0.000000000     0.145142094  0.000220896  0.000131430
    -0.039728218 26.103869768  0.000000000     0.000000000  0.038308496  0.022133506
    -0.000592624-13.066671611 22.615690957     0.000000000  0.000000000  0.044217088

  length of vectors
     6.889800000 26.103900000 26.119100000     0.145142322  0.044242886  0.044217088


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4067.44
      direct lattice vectors                 reciprocal lattice vectors
     6.889800000  0.000000000  0.000000000     0.145142094  0.000220896  0.000131430
    -0.039728218 26.103869768  0.000000000     0.000000000  0.038308496  0.022133506
    -0.000592624-13.066671611 22.615690957     0.000000000  0.000000000  0.044217088

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03628552  0.00005522  0.00003286       0.500
   0.07257105  0.00011045  0.00006572       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.25000000  0.00000000 -0.00000000       0.500
   0.50000000  0.00000000 -0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.46947249  0.95410986  0.31467842
   0.47068746  0.36158308  0.04631077
   0.19232825  0.98171224  0.69436570
   0.86532071  0.64868346  0.02628662
   0.19927381  0.71325550  0.01741136
   0.86426935  0.37993930  0.35207635
   0.19688152  0.30668251  0.28739073
   0.85932447  0.97275268  0.62095914
   0.13728179  0.35333393  0.97317920
   0.80274405  0.01898827  0.30640452
   0.13616448  0.62252299  0.64844050
   0.80342641  0.28835331  0.98128640
   0.13594471  0.02735914  0.37961078
   0.79783522  0.69328148  0.71252035
   0.53002309  0.31487827  0.36032063
   0.52723826  0.04630733  0.68585258
   0.53216139  0.63987033  0.95273012
   0.48087346  0.68384391  0.63118080
   0.48972296  0.85825447  0.16257031
   0.15927979  0.52661579  0.49677456
   0.48924899  0.30591675  0.14197886
   0.15382427  0.97177373  0.47522315
   0.47719019  0.83504302  0.69213450
   0.15716063  0.50464399  0.02823526
   0.17859157  0.80949464  0.16946111
   0.17805617  0.36215848  0.19152985
   0.16968516  0.82982356  0.64017191
   0.82144681  0.19236503  0.83008297
   0.82404099  0.63856420  0.80757648
   0.82221632  0.17020290  0.36139687
   0.50945398  0.14272454  0.83673588
   0.84734625  0.47569345  0.50244010
   0.51127829  0.69717121  0.85691037
   0.84225436  0.02826253  0.52527159
   0.51038304  0.16351789  0.30506696
   0.84559841  0.49757887  0.97190044
   0.81921609  0.64465231  0.51318883
   0.90984232  0.58084186  0.44853505
   0.07229760  0.62613107  0.50777843
   0.97280833  0.65345315  0.46288880
   0.75477959  0.88916710  0.21164244
   0.64163102  0.84780879  0.16441373
   0.09019250  0.91279950  0.26055980
   0.95421926  0.87403435  0.21269525
   0.42596534  0.55559275  0.54553761
   0.31045799  0.51545391  0.49843005
   0.75507099  0.32375543  0.11117900
   0.64116458  0.31829425  0.15259980
   0.09111697  0.34876429  0.08760820
   0.95450050  0.34012596  0.12649846
   0.41992449  0.98978111  0.44468993
   0.30556938  0.98428407  0.48603910
   0.74373400  0.78729755  0.67594663
   0.62984541  0.83380031  0.68083173
   0.07945648  0.73908429  0.65265970
   0.94364214  0.78669320  0.66092475
   0.42252900  0.45594917  0.01060237
   0.30893095  0.50274399  0.01575411
   0.57818110  0.75487393  0.07147427
   0.71416217  0.79373868  0.11929903
   0.24348103  0.42173650  0.40625378
   0.38085838  0.46086417  0.45351168
   0.91361347  0.77860926  0.12036997
   0.02674472  0.81998275  0.16759072
   0.57631207  0.31914840  0.24581915
   0.71293868  0.32778432  0.20693022
   0.23986550  0.98524297  0.57939729
   0.37671110  0.99384975  0.54046237
   0.91237271  0.34418375  0.22224923
   0.02623868  0.34967715  0.18085452
   0.56929341  0.92714691  0.68143308
   0.70377609  0.87917315  0.67245215
   0.24463211  0.59474162  0.01399957
   0.38086848  0.54732348  0.00580261
   0.90409463  0.87851332  0.65712430
   0.01741335  0.83160193  0.65210168
   0.42385346  0.24682985  0.92718901
   0.28672094  0.20787679  0.87969676
   0.75864630  0.57814249  0.59519031
   0.62440122  0.54031328  0.54643124
   0.08749736  0.22323277  0.87862538
   0.97312697  0.18166508  0.83184547
   0.42097944  0.68534731  0.75345255
   0.28626883  0.67522631  0.79213896
   0.75623796  0.01481777  0.42117926
   0.61926765  0.00623263  0.46008853
   0.08802929  0.65781038  0.77719536
   0.97548703  0.65156724  0.81832211
   0.42362929  0.07305013  0.31879282
   0.28703323  0.12050898  0.32720734
   0.75819736  0.40736829  0.98573066
   0.62184225  0.45482887  0.99419072
   0.08777405  0.12162596  0.34367422
   0.97399189  0.16845716  0.34898204
   0.24323466  0.11178472  0.78827218
   0.35770386  0.15337197  0.83497559
   0.90692688  0.08800816  0.73978239
   0.04407914  0.12711307  0.78715172
   0.57987875  0.44525805  0.45438718
   0.69558126  0.48652596  0.50107865
   0.24771279  0.67774733  0.88743165
   0.35982669  0.68421055  0.84619966
   0.91227421  0.65210072  0.91128810
   0.04837525  0.66096116  0.87241376
   0.57606320  0.01034011  0.55584904
   0.69042835  0.01581603  0.51451048
   0.24492152  0.21216433  0.32290855
   0.35862504  0.16528811  0.31751539
   0.90933702  0.26087096  0.34799158
   0.04562878  0.21325110  0.33931663
   0.58012920  0.54615735  0.98935602
   0.69377852  0.49944058  0.98431660
   0.94349272  0.62624941  0.48317914
   0.67168395  0.94009280  0.25288460
   0.02826379  0.96414260  0.30069654
   0.26278544  0.89643655  0.26204859
   0.34347246  0.60580835  0.58871781
   0.67240602  0.31356637  0.06002337
   0.02949992  0.33721915  0.03612050
   0.26391860  0.36661016  0.10397781
   0.33780643  0.97954493  0.39346311
   0.66063256  0.74704320  0.68767079
   0.01278889  0.69727587  0.66036850
   0.25420924  0.74034253  0.63839173
   0.33978407  0.41511541  0.02104733
   0.64010083  0.70348145  0.03144321
   0.40558215  0.77120271  0.06989041
   0.30458651  0.37008885  0.36645531
   0.07058548  0.43797252  0.40497900
   0.99672789  0.72766672  0.07921889
   0.63806426  0.33072155  0.29730465
   0.40345814  0.30129400  0.22950216
   0.30124025  0.99705358  0.63099288
   0.06706882  0.96724832  0.56310241
   0.99509869  0.35438100  0.27340133
   0.63280381  0.96718423  0.67026871
   0.39664401  0.92889730  0.69941485
   0.30646792  0.63434885  0.00194157
   0.07195172  0.59640345  0.03192076
   0.98790721  0.91948308  0.64740715
   0.36274873  0.29835275  0.96715153
   0.59650271  0.23041743  0.92858052
   0.68867926  0.62558846  0.63932117
   0.93532166  0.56375669  0.59413838
   0.00544442  0.27451610  0.91948683
   0.35839327  0.67563210  0.70242161
   0.59347088  0.70249892  0.77058800
   0.69495720  0.00319757  0.36963805
   0.92902526  0.03269461  0.43758778
   0.00485221  0.64715746  0.72612020
   0.36199239  0.03320722  0.33051699
   0.59642105  0.07157119  0.30099058
   0.69641189  0.36743678  0.99730537
   0.93098932  0.40592186  0.96795893
   0.00517863  0.08079540  0.35414394
   0.32513329  0.06041924  0.74749916
   0.96743942  0.03622782  0.70002725
   0.73444447  0.10440996  0.73824187
   0.66120877  0.39395196  0.41368535
   0.33116854  0.68764542  0.93839096
   0.97400243  0.66379487  0.96277271
   0.73956335  0.63413941  0.89488533
   0.65842689  0.02063476  0.60709929
   0.32764544  0.25312614  0.31264134
   0.97126225  0.30087410  0.33653316
   0.73655126  0.26238425  0.36582035
   0.66287619  0.58684633  0.97870678
   0.57122639  0.68129572  0.57188127
 
 position of ions in cartesian coordinates  (Angst):
   3.19648000 20.79416000  7.11667000
   3.22855000  8.83359000  1.04735000
   1.28569000 16.55344000 15.70356000
   5.93610000 16.58967000  0.59449000
   1.34461000 18.39122000  0.39377000
   5.93934000  5.31742000  7.96245000
   1.34412000  4.25036000  6.49954000
   5.88156000 17.27874000 14.04342000
   0.93123000 -3.49283000 22.00912000
   5.52981000 -3.50802000  6.92955000
   0.91303000  7.77730000 14.66493000
   5.52341000 -5.29501000 22.19247000
   0.93532000 -4.24607000  8.58516000
   5.46896000  8.78706000 16.11414000
   3.63903000  3.51135000  8.14890000
   3.63032000 -7.75301000 15.51103000
   3.64050000  4.25408000 21.54665000
   3.28558000  9.60354000 14.27459000
   3.33990000 20.27951000  3.67664000
   1.07619000  7.25552000 11.23490000
   3.35859000  6.13042000  3.21095000
   1.02093000 19.15747000 10.74750000
   3.25416000 12.75396000 15.65310000
   1.06274000 12.80422000  0.63856000
   1.19820000 18.91665000  3.83248000
   1.21227000  6.95108000  4.33158000
   1.13575000 13.29669000 14.47793000
   5.65147000 -5.82495000 18.77290000
   5.65163000  6.11666000 18.26390000
   5.65793000 -0.27930000  8.17324000
   3.50387000 -7.20769000 18.92336000
   5.81885000  5.85222000 11.36303000
   3.49440000  7.00190000 19.37962000
   5.80153000 -6.12579000 11.87938000
   3.50976000  0.28224000  6.89930000
   5.80566000  0.28923000 21.98020000
   5.61832000 10.12225000 11.60612000
   6.24529000  9.30136000 10.14393000
   0.47294000  9.70947000 11.48376000
   6.67622000 11.00924000 10.46855000
   5.16483000 20.44524000  4.78644000
   4.38693000 19.98275000  3.71833000
   0.58499000 20.42295000  5.89274000
   6.53953000 20.03646000  4.81025000
   2.91242000  7.37476000 12.33771000
   2.11822000  6.94252000 11.27234000
   5.18936000  6.99853000  2.51439000
   4.40476000  6.31474000  3.45115000
   0.61387000  7.95935000  1.98132000
   6.56273000  7.22569000  2.86085000
   2.85361000 20.02650000 10.05697000
   2.06592000 19.34271000 10.99211000
   5.09250000 11.71914000 15.28700000
   4.30598000 12.86921000 15.39748000
   0.51769000 10.76487000 14.76035000
   6.46986000 11.89965000 14.94727000
   2.89302000 11.76350000  0.23978000
   2.10849000 12.91771000  0.35629000
   3.95352000 18.77120000  1.61644000
   4.88883000 19.16081000  2.69803000
   1.66054000  5.70057000  9.18771000
   2.60546000  6.10445000 10.25648000
   6.26361000 18.75188000  2.72225000
   0.15159000 19.21487000  3.79018000
   3.95785000  5.11897000  5.55937000
   4.89886000  5.85255000  4.67987000
   1.61314000 18.14786000 13.10347000
   2.55566000 18.88128000 12.22293000
   6.27226000  6.08047000  5.02632000
   0.16678000  6.76476000  4.09015000
   3.88508000 15.29806000 15.41108000
   4.81355000 14.16311000 15.20797000
   1.66183000 15.34213000  0.31661000
   2.60236000 14.21144000  0.13123000
   6.19374000 14.34617000 14.86132000
   0.08655000 13.18723000 14.74773000
   2.90991000 -5.67206000 20.96902000
   1.96667000 -6.06832000 19.89495000
   5.20360000  7.31460000 13.46064000
   4.28021000  6.96423000 12.35792000
   0.59345000 -5.65347000 19.87072000
   6.69694000 -6.12729000 18.81276000
   2.87279000  8.04510000 17.03985000
   1.94504000  7.27540000 17.91477000
   5.20949000 -5.11661000  9.52526000
   4.26611000 -5.84913000 10.40522000
   0.57991000  7.01604000 17.57681000
   6.69454000  6.31568000 18.50692000
   2.91563000 -2.25867000  7.20972000
   1.97262000 -1.12976000  7.40002000
   5.20706000 -2.24633000 22.29298000
   4.26571000 -1.11797000 22.48431000
   0.59971000 -1.31577000  7.77243000
   6.70371000 -0.16265000  7.89247000
   1.67093000 -7.38208000 17.82732000
   2.45792000 -6.90675000 18.88355000
   6.24461000 -7.36914000 16.73069000
   0.29818000 -6.96731000 17.80198000
   3.97729000  5.68563000 10.27628000
   4.77279000  6.15278000 11.33224000
   1.67924000  6.09605000 20.06988000
   2.45145000  6.80353000 19.13739000
   6.25894000  5.11485000 20.60941000
   0.30652000  5.85410000 19.73024000
   3.96822000 -6.99318000 12.57091000
   4.75598000 -6.31008000 11.63601000
   1.67884000  1.31897000  7.30280000
   2.46410000  0.16579000  7.18083000
   6.25458000  2.26265000  7.87007000
   0.30570000  1.13294000  7.67388000
   3.97469000  1.32923000 22.37497000
   4.75957000  0.17559000 22.26100000
   6.47531000 10.03399000 10.92743000
   4.59027000 21.23570000  5.71916000
   0.15625000 21.23875000  6.80046000
   1.77477000 19.97636000  5.92641000
   2.34204000  8.12136000 13.31426000
   4.62025000  7.40099000  1.35747000
   0.18983000  8.33075000  0.81689000
   1.80372000  8.21130000  2.35153000
   2.28827000 20.42866000  8.89844000
   4.52154000 10.51515000 15.55215000
   0.06002000  9.57278000 14.93469000
   1.72166000 10.98415000 14.43767000
   2.32454000 10.56110000  0.47600000
   4.38220000 17.95273000  0.71111000
   2.76370000 19.21814000  1.58062000
   2.08362000  4.87240000  8.28764000
   0.46868000  6.14105000  9.15888000
   6.83830000 17.95979000  1.79159000
   4.38282000  4.74833000  6.72375000
   2.76764000  4.86611000  5.19035000
   2.03550000 17.78198000 14.27034000
   0.42333000 17.89105000 12.73495000
   6.84179000  5.67827000  6.18316000
   4.32107000 16.48907000 15.15859000
   2.69548000 15.10879000 15.81775000
   2.08630000 16.53359000  0.04391000
   0.47202000 15.15134000  0.72191000
   6.76957000 15.54261000 14.64156000
   2.48684000 -4.84929000 21.87280000
   4.10008000 -6.11867000 21.00049000
   4.71963000  7.97648000 14.45869000
   6.42143000  6.95282000 13.43685000
   0.02606000 -4.84870000 20.79483000
   2.44200000  8.45830000 15.88575000
   4.06053000  8.26892000 17.42738000
   4.78777000 -4.74647000  8.35962000
   6.39924000 -4.86436000  9.89635000
   0.00729000  7.40534000 16.42171000
   2.49254000 -3.45192000  7.47487000
   4.10620000 -2.06466000  6.80711000
   4.78295000 -3.43994000 22.55475000
   6.39763000 -2.05187000 21.89106000
   0.03226000 -2.51841000  8.00921000
   2.23726000 -8.19015000 16.90521000
   6.66361000 -8.20134000 15.83160000
   5.05559000 -6.92086000 16.69585000
   4.53970000  4.87818000  9.35578000
   2.25381000  5.68856000 21.22236000
   6.68374000  4.74738000 21.77377000
   5.06972000  4.86032000 20.23845000
   4.53525000 -7.39412000 13.72997000
   2.24717000  2.52239000  7.07060000
   6.67965000  3.45661000  7.61093000
   5.06405000  2.06919000  8.27328000
   4.54319000  2.53052000 22.13413000
   3.90823000 10.31187000 12.93349000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  109439
 k-point  2 :   0.2500 0.0000-0.0000  plane waves:  109648
 k-point  3 :   0.5000 0.0000-0.0000  plane waves:  109598

 maximum and minimum number of plane-waves per node :     10997    10922

 maximum number of plane-waves:    109648
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   48   IZMAX=   48
   IXMIN=  -13   IYMIN=  -48   IZMIN=  -48

 NGX is ok and might be reduce to  52
 NGY is ok and might be reduce to 194
 NGZ is ok and might be reduce to 194

 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   288425. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      53328. kBytes
   fftplans  :      15911. kBytes
   grid      :      50577. kBytes
   one-center:        528. kBytes
   wavefun   :     138081. kBytes
 
     INWAV:  cpu time   16.7710: real time   16.8248
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 97   NGZ = 97
  (NGX  =108   NGY  =392   NGZ  =392)
  gives a total of 235225 points

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


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


 Maximum index for augmentation-charges         1028 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.111
 Maximum number of real-space cells 6x 2x 2
 Maximum number of reciprocal cells 1x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0092: real time    0.0093


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


    POTLOK:  cpu time    0.7546: real time    0.7563
    SETDIJ:  cpu time    0.0379: real time    0.0521
    TRIAL :  cpu time   27.4323: real time   27.4876
    CORREC:  cpu time    8.7606: real time    8.7723
    CHARGE:  cpu time    1.9640: real time    1.9658
    --------------------------------------------
      LOOP:  cpu time   39.0084: real time   39.0937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1211153E+04  (-0.1974896E-08)
 number of electron     685.9999965 magnetization       3.9999998
 augmentation part       47.5996297 magnetization       2.5837203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       555.80085444
  Ewald energy   TEWEN  =     31048.40018291
  -Hartree energ DENC   =    -63864.14932739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1826.93897807
  PAW double counting   =     59626.17491529   -58917.97866016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7268.55112312
  atomic energy  EATOM  =     35782.21119464
  ---------------------------------------------------
  free energy    TOTEN  =     -1211.15298532 eV

  energy without entropy =    -1211.15298532  energy(sigma->0) =    -1211.15298532


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




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


    POTLOK:  cpu time    0.7491: real time    0.7497
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   27.5093: real time   27.5362
    CORREC:  cpu time    8.7524: real time    8.7585
    CHARGE:  cpu time    1.9622: real time    1.9649
    --------------------------------------------
      LOOP:  cpu time   39.0076: real time   39.0440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4780304E-08  (-0.1585244E-08)
 number of electron     685.9999965 magnetization       3.9999998
 augmentation part       47.5996317 magnetization       2.5837203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       555.80085444
  Ewald energy   TEWEN  =     31048.40018291
  -Hartree energ DENC   =    -63864.14920831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1826.93897266
  PAW double counting   =     59626.17696702   -58917.98072150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7268.55122718
  atomic energy  EATOM  =     35782.21119464
  ---------------------------------------------------
  free energy    TOTEN  =     -1211.15298532 eV

  energy without entropy =    -1211.15298532  energy(sigma->0) =    -1211.15298532


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


  average scaling for gradient   1.0870


 average (electrostatic) potential at core
  the test charge radii are     1.0714  1.0103  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -42.4982       2 -42.4995       3 -42.5503       4 -42.4971       5 -42.5046
       6 -42.5203       7 -42.5067       8 -42.5828       9 -42.4998      10 -42.5047
      11 -42.4408      12 -42.5019      13 -42.5072      14 -42.4517      15 -42.5294
      16 -42.5251      17 -42.5054      18 -52.6837      19 -39.2555      20 -39.2899
      21 -39.2532      22 -39.2638      23 -39.3416      24 -39.2508      25 -39.2513
      26 -39.2466      27 -39.3063      28 -39.2782      29 -39.3045      30 -39.2676
      31 -39.2801      32 -39.2993      33 -39.2795      34 -39.2700      35 -39.2672
      36 -39.2544      37 -37.8986      38 -38.1312      39 -38.1105      40 -38.0950
      41 -57.5203      42 -56.0431      43 -59.3105      44 -56.5307      45 -57.6187
      46 -56.1561      47 -57.5200      48 -56.0418      49 -59.3111      50 -56.5315
      51 -57.5334      52 -56.0582      53 -57.6091      54 -56.2034      55 -59.3202
      56 -56.6667      57 -57.5226      58 -56.0433      59 -59.3137      60 -56.5324
      61 -59.3294      62 -56.5790      63 -57.5198      64 -56.0406      65 -59.3183
      66 -56.5346      67 -59.3414      68 -56.5574      69 -57.5213      70 -56.0393
      71 -59.3606      72 -56.6034      73 -59.3141      74 -56.5342      75 -57.6898
      76 -56.1347      77 -59.3294      78 -56.5584      79 -59.2944      80 -56.6051
      81 -57.5442      82 -56.0698      83 -59.3926      84 -56.5857      85 -59.3249
      86 -56.5478      87 -57.5468      88 -56.0746      89 -59.3220      90 -56.5491
      91 -59.3138      92 -56.5332      93 -57.5357      94 -56.0584      95 -57.5509
      96 -56.0689      97 -59.3588      98 -56.5670      99 -57.6238     100 -56.0983
     101 -57.5521     102 -56.0801     103 -59.3358     104 -56.5597     105 -57.5403
     106 -56.0593     107 -57.5379     108 -56.0584     109 -59.3302     110 -56.5517
     111 -57.5208     112 -56.0424     113 -54.4374     114 -77.3002     115 -78.0647
     116 -77.7309     117 -77.9589     118 -77.2999     119 -78.0642     120 -77.7303
     121 -77.3050     122 -77.9374     123 -78.1061     124 -77.8980     125 -77.3008
     126 -78.0672     127 -77.7351     128 -78.0689     129 -77.7433     130 -77.2999
     131 -78.0723     132 -77.7385     133 -78.0921     134 -77.7612     135 -77.3068
     136 -78.1060     137 -77.7801     138 -78.0649     139 -77.7337     140 -77.4508
     141 -78.0759     142 -77.7475     143 -78.1117     144 -77.7395     145 -77.3133
     146 -78.2463     147 -77.7989     148 -78.0735     149 -77.7415     150 -77.3583
     151 -78.0682     152 -77.7407     153 -78.0660     154 -77.7342     155 -77.3117
     156 -77.3350     157 -78.1149     158 -77.7741     159 -77.3877     160 -77.3119
     161 -78.0883     162 -77.7510     163 -77.3291     164 -77.3190     165 -78.0765
     166 -77.7499     167 -77.3021     168 -77.1047
 
 
 
 E-fermi :  -2.1491     XC(G=0):  -4.6049     alpha+bet : -3.7134


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6871      1.00000
      2     -24.6447      1.00000
      3     -24.6168      1.00000
      4     -24.6148      1.00000
      5     -24.6109      1.00000
      6     -24.6096      1.00000
      7     -24.5415      1.00000
      8     -24.5120      1.00000
      9     -24.4982      1.00000
     10     -24.4974      1.00000
     11     -24.4830      1.00000
     12     -24.4784      1.00000
     13     -24.4763      1.00000
     14     -24.4743      1.00000
     15     -24.4736      1.00000
     16     -24.4698      1.00000
     17     -24.4682      1.00000
     18     -24.4664      1.00000
     19     -22.8565      1.00000
     20     -22.7855      1.00000
     21     -22.5642      1.00000
     22     -22.5239      1.00000
     23     -22.5081      1.00000
     24     -22.4606      1.00000
     25     -22.4498      1.00000
     26     -22.4451      1.00000
     27     -22.4409      1.00000
     28     -22.4328      1.00000
     29     -22.4265      1.00000
     30     -22.4192      1.00000
     31     -22.4066      1.00000
     32     -22.4026      1.00000
     33     -22.3937      1.00000
     34     -22.3847      1.00000
     35     -22.3810      1.00000
     36     -22.3736      1.00000
     37     -22.2351      1.00000
     38     -22.1668      1.00000
     39     -22.1271      1.00000
     40     -22.1139      1.00000
     41     -22.0984      1.00000
     42     -22.0789      1.00000
     43     -22.0766      1.00000
     44     -22.0720      1.00000
     45     -22.0700      1.00000
     46     -22.0670      1.00000
     47     -22.0664      1.00000
     48     -22.0645      1.00000
     49     -22.0609      1.00000
     50     -22.0535      1.00000
     51     -22.0500      1.00000
     52     -22.0452      1.00000
     53     -22.0441      1.00000
     54     -22.0405      1.00000
     55     -19.7247      1.00000
     56     -18.4418      1.00000
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    370       1.9320      0.00000
    371       1.9435      0.00000
    372       1.9564      0.00000
    373       1.9661      0.00000
    374       2.1118      0.00000
    375       2.1480      0.00000
    376       2.1974      0.00000
    377       2.2077      0.00000
    378       2.2651      0.00000
    379       2.2714      0.00000
    380       2.2815      0.00000
    381       2.3388      0.00000
    382       2.3974      0.00000
    383       2.4449      0.00000
    384       2.4802      0.00000
    385       2.6760      0.00000
    386       2.8024      0.00000
    387       2.9554      0.00000
    388       2.9598      0.00000
    389       2.9642      0.00000
    390       2.9790      0.00000
    391       3.0207      0.00000
    392       3.1103      0.00000
    393       3.1373      0.00000
    394       3.1566      0.00000
    395       3.2472      0.00000
    396       3.2917      0.00000
    397       3.3107      0.00000
    398       3.3219      0.00000
    399       3.3680      0.00000
    400       3.4635      0.00000
    401       3.5459      0.00000
    402       3.5525      0.00000
    403       3.5596      0.00000
    404       3.5624      0.00000
    405       3.5832      0.00000
    406       3.5917      0.00000
    407       3.6035      0.00000
    408       3.6277      0.00000
    409       3.6965      0.00000
    410       3.7176      0.00000
    411       3.7253      0.00000
    412       3.7373      0.00000
    413       3.7441      0.00000
    414       3.7855      0.00000
    415       3.8134      0.00000
    416       3.8315      0.00000
    417       3.8822      0.00000
    418       4.0449      0.00000
    419       4.1351      0.00000
    420       4.1520      0.00000
    421       4.1803      0.00000
    422       4.1857      0.00000
    423       4.1948      0.00000
    424       4.2051      0.00000
    425       4.2170      0.00000
    426       4.2930      0.00000
    427       4.3541      0.00000
    428       4.4593      0.00000
    429       4.5128      0.00000
    430       4.5752      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6541      1.00000
      2     -24.6446      1.00000
      3     -24.6167      1.00000
      4     -24.6147      1.00000
      5     -24.6109      1.00000
      6     -24.6096      1.00000
      7     -24.5154      1.00000
      8     -24.5117      1.00000
      9     -24.4982      1.00000
     10     -24.4831      1.00000
     11     -24.4784      1.00000
     12     -24.4763      1.00000
     13     -24.4745      1.00000
     14     -24.4736      1.00000
     15     -24.4698      1.00000
     16     -24.4683      1.00000
     17     -24.4664      1.00000
     18     -24.4639      1.00000
     19     -22.7744      1.00000
     20     -22.6993      1.00000
     21     -22.5592      1.00000
     22     -22.5198      1.00000
     23     -22.5082      1.00000
     24     -22.4605      1.00000
     25     -22.4498      1.00000
     26     -22.4451      1.00000
     27     -22.4409      1.00000
     28     -22.4328      1.00000
     29     -22.4265      1.00000
     30     -22.4192      1.00000
     31     -22.4065      1.00000
     32     -22.4026      1.00000
     33     -22.3937      1.00000
     34     -22.3846      1.00000
     35     -22.3810      1.00000
     36     -22.3736      1.00000
     37     -22.1820      1.00000
     38     -22.1584      1.00000
     39     -22.1133      1.00000
     40     -22.0983      1.00000
     41     -22.0803      1.00000
     42     -22.0789      1.00000
     43     -22.0764      1.00000
     44     -22.0719      1.00000
     45     -22.0679      1.00000
     46     -22.0666      1.00000
     47     -22.0652      1.00000
     48     -22.0645      1.00000
     49     -22.0608      1.00000
     50     -22.0535      1.00000
     51     -22.0500      1.00000
     52     -22.0452      1.00000
     53     -22.0441      1.00000
     54     -22.0405      1.00000
     55     -18.8186      1.00000
     56     -18.4271      1.00000
     57     -18.3953      1.00000
     58     -18.3356      1.00000
     59     -18.3303      1.00000
     60     -18.3186      1.00000
     61     -18.3059      1.00000
     62     -18.2985      1.00000
     63     -18.2914      1.00000
     64     -18.2841      1.00000
     65     -16.5762      1.00000
     66     -16.5444      1.00000
     67     -16.5183      1.00000
     68     -16.5139      1.00000
     69     -16.5024      1.00000
     70     -16.4900      1.00000
     71     -16.4819      1.00000
     72     -16.4760      1.00000
     73     -16.4681      1.00000
     74     -15.1885      1.00000
     75     -15.1429      1.00000
     76     -15.0946      1.00000
     77     -15.0720      1.00000
     78     -15.0680      1.00000
     79     -15.0420      1.00000
     80     -15.0223      1.00000
     81     -15.0125      1.00000
     82     -15.0058      1.00000
     83     -13.9997      1.00000
     84     -13.9722      1.00000
     85     -13.9582      1.00000
     86     -13.9517      1.00000
     87     -13.9407      1.00000
     88     -13.9362      1.00000
     89     -13.9295      1.00000
     90     -13.9275      1.00000
     91     -13.9260      1.00000
     92     -13.4306      1.00000
     93     -12.2468      1.00000
     94     -12.2260      1.00000
     95     -12.1781      1.00000
     96     -12.1634      1.00000
     97     -12.1532      1.00000
     98     -12.1436      1.00000
     99     -12.1359      1.00000
    100     -12.1230      1.00000
    101     -12.1154      1.00000
    102     -11.8878      1.00000
    103     -11.8721      1.00000
    104     -11.8581      1.00000
    105     -11.8562      1.00000
    106     -11.8469      1.00000
    107     -11.7621      1.00000
    108     -11.7375      1.00000
    109     -11.7368      1.00000
    110     -11.7244      1.00000
    111     -11.6023      1.00000
    112     -11.2128      1.00000
    113     -11.1959      1.00000
    114     -11.1768      1.00000
    115     -11.1728      1.00000
    116     -10.9454      1.00000
    117     -10.9103      1.00000
    118     -10.8331      1.00000
    119     -10.8318      1.00000
    120     -10.4853      1.00000
    121     -10.4640      1.00000
    122     -10.3158      1.00000
    123     -10.2784      1.00000
    124     -10.2697      1.00000
    125     -10.2531      1.00000
    126     -10.1988      1.00000
    127     -10.1883      1.00000
    128     -10.1495      1.00000
    129     -10.1447      1.00000
    130     -10.0778      1.00000
    131      -9.9379      1.00000
    132      -9.9237      1.00000
    133      -9.8949      1.00000
    134      -9.8521      1.00000
    135      -9.8423      1.00000
    136      -9.8354      1.00000
    137      -9.8300      1.00000
    138      -9.6649      1.00000
    139      -9.6475      1.00000
    140      -9.6230      1.00000
    141      -9.6133      1.00000
    142      -9.6109      1.00000
    143      -9.6041      1.00000
    144      -9.5940      1.00000
    145      -9.5185      1.00000
    146      -9.5144      1.00000
    147      -9.3930      1.00000
    148      -9.3859      1.00000
    149      -9.2998      1.00000
    150      -9.2889      1.00000
    151      -9.2823      1.00000
    152      -9.2713      1.00000
    153      -9.2471      1.00000
    154      -9.2448      1.00000
    155      -9.2010      1.00000
    156      -9.0525      1.00000
    157      -9.0273      1.00000
    158      -8.9564      1.00000
    159      -8.9477      1.00000
    160      -8.8987      1.00000
    161      -8.8671      1.00000
    162      -8.8437      1.00000
    163      -8.8285      1.00000
    164      -8.8219      1.00000
    165      -8.8180      1.00000
    166      -8.7951      1.00000
    167      -8.7725      1.00000
    168      -8.7654      1.00000
    169      -8.7597      1.00000
    170      -8.7577      1.00000
    171      -8.7268      1.00000
    172      -8.7242      1.00000
    173      -8.7218      1.00000
    174      -8.6893      1.00000
    175      -8.6852      1.00000
    176      -8.5734      1.00000
    177      -8.5637      1.00000
    178      -8.5552      1.00000
    179      -8.5452      1.00000
    180      -8.5401      1.00000
    181      -8.5380      1.00000
    182      -8.4351      1.00000
    183      -8.4121      1.00000
    184      -8.3778      1.00000
    185      -8.3425      1.00000
    186      -8.3378      1.00000
    187      -8.2781      1.00000
    188      -8.2608      1.00000
    189      -8.2581      1.00000
    190      -8.2494      1.00000
    191      -8.2056      1.00000
    192      -7.7390      1.00000
    193      -7.6658      1.00000
    194      -7.6421      1.00000
    195      -7.6099      1.00000
    196      -7.6006      1.00000
    197      -7.5921      1.00000
    198      -7.5796      1.00000
    199      -7.5721      1.00000
    200      -7.5413      1.00000
    201      -7.5014      1.00000
    202      -7.4962      1.00000
    203      -7.4760      1.00000
    204      -7.4593      1.00000
    205      -7.4468      1.00000
    206      -7.4357      1.00000
    207      -7.4287      1.00000
    208      -7.4243      1.00000
    209      -7.4178      1.00000
    210      -7.4129      1.00000
    211      -7.4026      1.00000
    212      -7.3259      1.00000
    213      -7.3135      1.00000
    214      -7.2964      1.00000
    215      -7.2866      1.00000
    216      -7.2743      1.00000
    217      -7.2699      1.00000
    218      -7.2593      1.00000
    219      -7.1414      1.00000
    220      -7.0864      1.00000
    221      -6.9457      1.00000
    222      -6.9432      1.00000
    223      -6.9318      1.00000
    224      -6.9022      1.00000
    225      -6.8862      1.00000
    226      -6.8786      1.00000
    227      -6.8245      1.00000
    228      -6.6128      1.00000
    229      -6.5567      1.00000
    230      -6.5088      1.00000
    231      -6.4860      1.00000
    232      -6.4747      1.00000
    233      -6.4662      1.00000
    234      -6.4597      1.00000
    235      -6.4562      1.00000
    236      -6.4507      1.00000
    237      -6.3315      1.00000
    238      -5.9926      1.00000
    239      -5.9103      1.00000
    240      -5.8887      1.00000
    241      -5.8697      1.00000
    242      -5.8520      1.00000
    243      -5.8231      1.00000
    244      -5.8126      1.00000
    245      -5.7552      1.00000
    246      -5.7240      1.00000
    247      -5.6713      1.00000
    248      -5.6584      1.00000
    249      -5.6028      1.00000
    250      -5.5816      1.00000
    251      -5.5595      1.00000
    252      -5.5273      1.00000
    253      -5.5178      1.00000
    254      -5.5129      1.00000
    255      -5.4960      1.00000
    256      -5.4869      1.00000
    257      -5.4854      1.00000
    258      -5.3960      1.00000
    259      -5.3599      1.00000
    260      -5.2949      1.00000
    261      -5.2850      1.00000
    262      -5.2597      1.00000
    263      -5.2310      1.00000
    264      -5.2122      1.00000
    265      -5.2026      1.00000
    266      -5.1650      1.00000
    267      -5.1271      1.00000
    268      -5.0946      1.00000
    269      -5.0747      1.00000
    270      -5.0702      1.00000
    271      -4.9779      1.00000
    272      -4.8706      1.00000
    273      -4.8403      1.00000
    274      -4.7837      1.00000
    275      -4.7686      1.00000
    276      -4.7605      1.00000
    277      -4.7563      1.00000
    278      -4.7338      1.00000
    279      -4.6985      1.00000
    280      -4.6887      1.00000
    281      -4.6806      1.00000
    282      -4.6732      1.00000
    283      -4.6604      1.00000
    284      -4.6554      1.00000
    285      -4.6226      1.00000
    286      -4.5943      1.00000
    287      -4.5161      1.00000
    288      -4.4916      1.00000
    289      -4.4789      1.00000
    290      -4.4439      1.00000
    291      -4.4352      1.00000
    292      -4.4248      1.00000
    293      -4.4193      1.00000
    294      -4.4132      1.00000
    295      -4.4050      1.00000
    296      -4.3948      1.00000
    297      -4.3836      1.00000
    298      -4.3500      1.00000
    299      -4.3386      1.00000
    300      -4.3307      1.00000
    301      -4.3244      1.00000
    302      -4.3155      1.00000
    303      -4.3114      1.00000
    304      -4.2586      1.00000
    305      -4.1906      1.00000
    306      -4.0846      1.00000
    307      -3.9910      1.00000
    308      -3.9693      1.00000
    309      -3.9543      1.00000
    310      -3.9404      1.00000
    311      -3.9340      1.00000
    312      -3.9323      1.00000
    313      -3.9236      1.00000
    314      -3.9087      1.00000
    315      -3.9083      1.00000
    316      -3.9040      1.00000
    317      -3.8930      1.00000
    318      -3.8614      1.00000
    319      -3.8465      1.00000
    320      -3.8376      1.00000
    321      -3.8255      1.00000
    322      -3.8253      1.00000
    323      -3.7765      1.00000
    324      -3.7489      1.00000
    325      -3.6971      1.00000
    326      -3.6590      1.00000
    327      -3.6437      1.00000
    328      -3.6187      1.00000
    329      -3.6017      1.00000
    330      -3.5813      1.00000
    331      -3.5728      1.00000
    332      -3.5411      1.00000
    333      -2.6545      1.00000
    334      -2.4587      1.00000
    335      -2.4000      1.00000
    336      -2.3905      1.00000
    337      -2.3707      1.00000
    338      -2.3518      1.00000
    339      -2.3327      1.00000
    340      -2.3265      1.00000
    341      -2.2679      1.00000
    342      -1.4318      0.00000
    343      -0.7677      0.00000
    344      -0.7107      0.00000
    345      -0.4814      0.00000
    346      -0.1858      0.00000
    347      -0.1731      0.00000
    348      -0.1685      0.00000
    349      -0.1620      0.00000
    350      -0.1558      0.00000
    351      -0.1473      0.00000
    352      -0.1379      0.00000
    353      -0.1313      0.00000
    354      -0.0255      0.00000
    355       0.3827      0.00000
    356       1.5060      0.00000
    357       1.5195      0.00000
    358       1.5223      0.00000
    359       1.5260      0.00000
    360       1.5407      0.00000
    361       1.5476      0.00000
    362       1.5510      0.00000
    363       1.5722      0.00000
    364       1.5828      0.00000
    365       1.6170      0.00000
    366       1.7202      0.00000
    367       1.7252      0.00000
    368       1.7408      0.00000
    369       1.7985      0.00000
    370       1.8055      0.00000
    371       1.8237      0.00000
    372       1.8329      0.00000
    373       1.8378      0.00000
    374       1.8472      0.00000
    375       1.8656      0.00000
    376       1.8669      0.00000
    377       1.8680      0.00000
    378       1.9082      0.00000
    379       2.0811      0.00000
    380       2.1540      0.00000
    381       2.2155      0.00000
    382       2.4227      0.00000
    383       2.4310      0.00000
    384       2.4660      0.00000
    385       2.4671      0.00000
    386       2.5149      0.00000
    387       2.5254      0.00000
    388       2.5350      0.00000
    389       2.7429      0.00000
    390       2.8426      0.00000
    391       3.1979      0.00000
    392       3.3048      0.00000
    393       3.3186      0.00000
    394       3.3804      0.00000
    395       3.3926      0.00000
    396       3.4849      0.00000
    397       3.5212      0.00000
    398       3.5382      0.00000
    399       3.5439      0.00000
    400       3.5610      0.00000
    401       3.5727      0.00000
    402       3.6095      0.00000
    403       3.6682      0.00000
    404       3.8078      0.00000
    405       3.8094      0.00000
    406       3.8140      0.00000
    407       3.8309      0.00000
    408       3.8415      0.00000
    409       3.8594      0.00000
    410       3.9325      0.00000
    411       4.0133      0.00000
    412       4.1239      0.00000
    413       4.1291      0.00000
    414       4.1403      0.00000
    415       4.1421      0.00000
    416       4.1670      0.00000
    417       4.1813      0.00000
    418       4.2067      0.00000
    419       4.2347      0.00000
    420       4.2440      0.00000
    421       4.2927      0.00000
    422       4.3044      0.00000
    423       4.3169      0.00000
    424       4.3633      0.00000
    425       4.3719      0.00000
    426       4.4323      0.00000
    427       4.5714      0.00000
    428       4.5777      0.00000
    429       4.5914      0.00000
    430       4.6369      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -24.6351      1.00000
      2     -24.6270      1.00000
      3     -24.5992      1.00000
      4     -24.5970      1.00000
      5     -24.5934      1.00000
      6     -24.5922      1.00000
      7     -24.5397      1.00000
      8     -24.5352      1.00000
      9     -24.5104      1.00000
     10     -24.5098      1.00000
     11     -24.5061      1.00000
     12     -24.5052      1.00000
     13     -24.4835      1.00000
     14     -24.4579      1.00000
     15     -24.4551      1.00000
     16     -24.4538      1.00000
     17     -24.4509      1.00000
     18     -24.4503      1.00000
     19     -22.7929      1.00000
     20     -22.7128      1.00000
     21     -22.5812      1.00000
     22     -22.5335      1.00000
     23     -22.5289      1.00000
     24     -22.4907      1.00000
     25     -22.4739      1.00000
     26     -22.4678      1.00000
     27     -22.4656      1.00000
     28     -22.4624      1.00000
     29     -22.4536      1.00000
     30     -22.4499      1.00000
     31     -22.4394      1.00000
     32     -22.4225      1.00000
     33     -22.4017      1.00000
     34     -22.3815      1.00000
     35     -22.3737      1.00000
     36     -22.3611      1.00000
     37     -22.1686      1.00000
     38     -22.1456      1.00000
     39     -22.0995      1.00000
     40     -22.0817      1.00000
     41     -22.0671      1.00000
     42     -22.0626      1.00000
     43     -22.0603      1.00000
     44     -22.0562      1.00000
     45     -22.0522      1.00000
     46     -22.0508      1.00000
     47     -22.0504      1.00000
     48     -22.0483      1.00000
     49     -22.0447      1.00000
     50     -22.0384      1.00000
     51     -22.0318      1.00000
     52     -22.0277      1.00000
     53     -22.0261      1.00000
     54     -22.0222      1.00000
     55     -18.8180      1.00000
     56     -18.4214      1.00000
     57     -18.3913      1.00000
     58     -18.3284      1.00000
     59     -18.3234      1.00000
     60     -18.3126      1.00000
     61     -18.3019      1.00000
     62     -18.2961      1.00000
     63     -18.2903      1.00000
     64     -18.2841      1.00000
     65     -16.5684      1.00000
     66     -16.5387      1.00000
     67     -16.5111      1.00000
     68     -16.5083      1.00000
     69     -16.4965      1.00000
     70     -16.4863      1.00000
     71     -16.4793      1.00000
     72     -16.4741      1.00000
     73     -16.4671      1.00000
     74     -15.1904      1.00000
     75     -15.1494      1.00000
     76     -15.0951      1.00000
     77     -15.0744      1.00000
     78     -15.0692      1.00000
     79     -15.0521      1.00000
     80     -15.0377      1.00000
     81     -15.0280      1.00000
     82     -15.0142      1.00000
     83     -13.9899      1.00000
     84     -13.9671      1.00000
     85     -13.9493      1.00000
     86     -13.9398      1.00000
     87     -13.9356      1.00000
     88     -13.9273      1.00000
     89     -13.9147      1.00000
     90     -13.9107      1.00000
     91     -13.8926      1.00000
     92     -13.4300      1.00000
     93     -12.2795      1.00000
     94     -12.2392      1.00000
     95     -12.2023      1.00000
     96     -12.1862      1.00000
     97     -12.1710      1.00000
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    252      -5.4669      1.00000
    253      -5.4448      1.00000
    254      -5.4411      1.00000
    255      -5.4374      1.00000
    256      -5.4351      1.00000
    257      -5.3977      1.00000
    258      -5.3942      1.00000
    259      -5.3271      1.00000
    260      -5.3224      1.00000
    261      -5.2764      1.00000
    262      -5.2654      1.00000
    263      -5.1986      1.00000
    264      -5.1143      1.00000
    265      -5.0731      1.00000
    266      -5.0404      1.00000
    267      -5.0158      1.00000
    268      -4.9878      1.00000
    269      -4.9814      1.00000
    270      -4.9683      1.00000
    271      -4.9391      1.00000
    272      -4.9304      1.00000
    273      -4.9260      1.00000
    274      -4.9164      1.00000
    275      -4.9094      1.00000
    276      -4.9012      1.00000
    277      -4.8609      1.00000
    278      -4.8512      1.00000
    279      -4.8012      1.00000
    280      -4.7859      1.00000
    281      -4.7797      1.00000
    282      -4.7666      1.00000
    283      -4.7471      1.00000
    284      -4.7386      1.00000
    285      -4.7267      1.00000
    286      -4.6321      1.00000
    287      -4.5573      1.00000
    288      -4.5517      1.00000
    289      -4.4668      1.00000
    290      -4.4613      1.00000
    291      -4.4549      1.00000
    292      -4.4447      1.00000
    293      -4.4421      1.00000
    294      -4.4242      1.00000
    295      -4.4112      1.00000
    296      -4.3833      1.00000
    297      -4.3425      1.00000
    298      -4.3357      1.00000
    299      -4.3237      1.00000
    300      -4.3150      1.00000
    301      -4.3095      1.00000
    302      -4.3006      1.00000
    303      -4.2976      1.00000
    304      -4.2585      1.00000
    305      -4.0970      1.00000
    306      -4.0820      1.00000
    307      -4.0012      1.00000
    308      -3.9885      1.00000
    309      -3.9824      1.00000
    310      -3.9701      1.00000
    311      -3.9618      1.00000
    312      -3.9545      1.00000
    313      -3.9484      1.00000
    314      -3.9365      1.00000
    315      -3.9346      1.00000
    316      -3.8856      1.00000
    317      -3.8648      1.00000
    318      -3.8581      1.00000
    319      -3.8546      1.00000
    320      -3.8473      1.00000
    321      -3.8420      1.00000
    322      -3.8233      1.00000
    323      -3.8176      1.00000
    324      -3.7798      1.00000
    325      -3.7570      1.00000
    326      -3.7262      1.00000
    327      -3.7115      1.00000
    328      -3.6972      1.00000
    329      -3.6935      1.00000
    330      -3.6785      1.00000
    331      -3.6716      1.00000
    332      -3.6616      1.00000
    333      -2.6133      1.00000
    334      -2.4286      1.00000
    335      -2.3523      1.00000
    336      -2.3477      1.00000
    337      -2.3407      1.00000
    338      -2.3341      1.00000
    339      -2.3283      1.00000
    340      -2.3212      1.00000
    341      -2.3184      1.00000
    342      -1.4975      0.00000
    343      -0.7694      0.00000
    344      -0.7119      0.00000
    345      -0.5742      0.00000
    346      -0.2829      0.00000
    347      -0.2477      0.00000
    348      -0.2400      0.00000
    349      -0.2298      0.00000
    350      -0.1964      0.00000
    351      -0.1924      0.00000
    352      -0.1838      0.00000
    353      -0.1497      0.00000
    354      -0.0304      0.00000
    355       0.3744      0.00000
    356       1.5397      0.00000
    357       1.5735      0.00000
    358       1.5767      0.00000
    359       1.5868      0.00000
    360       1.5966      0.00000
    361       1.6112      0.00000
    362       1.6192      0.00000
    363       1.6368      0.00000
    364       1.6603      0.00000
    365       1.8803      0.00000
    366       1.8933      0.00000
    367       1.9070      0.00000
    368       1.9172      0.00000
    369       1.9311      0.00000
    370       1.9414      0.00000
    371       1.9558      0.00000
    372       1.9624      0.00000
    373       1.9732      0.00000
    374       2.1137      0.00000
    375       2.1485      0.00000
    376       2.1993      0.00000
    377       2.2088      0.00000
    378       2.2657      0.00000
    379       2.2727      0.00000
    380       2.2845      0.00000
    381       2.3399      0.00000
    382       2.3991      0.00000
    383       2.4455      0.00000
    384       2.4827      0.00000
    385       2.6869      0.00000
    386       2.8078      0.00000
    387       2.9562      0.00000
    388       2.9607      0.00000
    389       2.9647      0.00000
    390       2.9802      0.00000
    391       3.0223      0.00000
    392       3.1115      0.00000
    393       3.1390      0.00000
    394       3.1584      0.00000
    395       3.2507      0.00000
    396       3.2927      0.00000
    397       3.3120      0.00000
    398       3.3232      0.00000
    399       3.3728      0.00000
    400       3.4679      0.00000
    401       3.5517      0.00000
    402       3.5561      0.00000
    403       3.5619      0.00000
    404       3.5661      0.00000
    405       3.5866      0.00000
    406       3.5932      0.00000
    407       3.6071      0.00000
    408       3.6340      0.00000
    409       3.7001      0.00000
    410       3.7194      0.00000
    411       3.7267      0.00000
    412       3.7400      0.00000
    413       3.7493      0.00000
    414       3.7910      0.00000
    415       3.8192      0.00000
    416       3.8341      0.00000
    417       3.8864      0.00000
    418       4.0669      0.00000
    419       4.1369      0.00000
    420       4.1548      0.00000
    421       4.1813      0.00000
    422       4.1864      0.00000
    423       4.1977      0.00000
    424       4.2064      0.00000
    425       4.2194      0.00000
    426       4.2997      0.00000
    427       4.3591      0.00000
    428       4.4781      0.00000
    429       4.5155      0.00000
    430       4.5934      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
  3.016   9.728  -0.003  -0.001   0.001  -0.008  -0.003   0.003
  9.728  31.153  -0.016  -0.005   0.006  -0.032  -0.010   0.012
 -0.003  -0.016   6.875  -0.001  -0.002  10.340  -0.001  -0.005
 -0.001  -0.005  -0.001   6.867  -0.000  -0.001  10.324   0.000
  0.001   0.006  -0.002  -0.000   6.872  -0.005   0.000  10.334
 -0.008  -0.032  10.340  -0.001  -0.005  14.608  -0.003  -0.008
 -0.003  -0.010  -0.001  10.324   0.000  -0.003  14.581   0.000
  0.003   0.012  -0.005   0.000  10.334  -0.008   0.000  14.597
 -0.003  -0.007   0.006   0.000  -0.008   0.007   0.000  -0.010
 -0.001  -0.002  -0.003  -0.009   0.000  -0.004  -0.010   0.000
 -0.004  -0.010   0.006  -0.004  -0.003   0.007  -0.005  -0.003
  0.000   0.000   0.000   0.003  -0.001   0.000   0.004  -0.002
 -0.002  -0.005   0.011   0.001   0.002   0.013   0.001   0.002
 pseudopotential strength for first ion, spin component:           2
  3.016   9.728  -0.003  -0.001   0.001  -0.008  -0.003   0.003
  9.728  31.153  -0.016  -0.005   0.006  -0.032  -0.010   0.012
 -0.003  -0.016   6.875  -0.001  -0.002  10.340  -0.001  -0.005
 -0.001  -0.005  -0.001   6.867  -0.000  -0.001  10.324   0.000
  0.001   0.006  -0.002  -0.000   6.872  -0.005   0.000  10.334
 -0.008  -0.032  10.340  -0.001  -0.005  14.608  -0.003  -0.008
 -0.003  -0.010  -0.001  10.324   0.000  -0.003  14.581   0.000
  0.003   0.012  -0.005   0.000  10.334  -0.008   0.000  14.597
 -0.003  -0.007   0.006   0.000  -0.008   0.007   0.000  -0.010
 -0.001  -0.002  -0.003  -0.009   0.000  -0.004  -0.010   0.000
 -0.004  -0.010   0.006  -0.004  -0.003   0.007  -0.005  -0.003
  0.000   0.000   0.000   0.003  -0.001   0.000   0.004  -0.002
 -0.002  -0.005   0.011   0.001   0.002   0.013   0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  0.951  -0.044   0.047   0.012  -0.019  -0.007  -0.002   0.002   0.030   0.012   0.026  -0.010   0.030
 -0.044   0.002  -0.003  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.001   0.000  -0.001
  0.047  -0.003   0.081   0.006   0.019  -0.009  -0.001  -0.002  -0.020   0.006  -0.017  -0.006  -0.023
  0.012  -0.001   0.006   0.127  -0.004  -0.001  -0.014   0.001  -0.007  -0.003   0.013   0.000  -0.007
 -0.019   0.001   0.019  -0.004   0.117  -0.002   0.001  -0.013   0.004  -0.006   0.003  -0.010   0.013
 -0.007   0.000  -0.009  -0.001  -0.002   0.001   0.000   0.000   0.002  -0.001   0.002   0.001   0.002
 -0.002   0.000  -0.001  -0.014   0.001   0.000   0.002  -0.000   0.001   0.000  -0.001   0.000   0.001
  0.002  -0.000  -0.002   0.001  -0.013   0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001
  0.030  -0.002  -0.020  -0.007   0.004   0.002   0.001  -0.001   0.018   0.000   0.004   0.007   0.011
  0.012  -0.001   0.006  -0.003  -0.006  -0.001   0.000   0.001   0.000   0.015  -0.006   0.015  -0.001
  0.026  -0.001  -0.017   0.013   0.003   0.002  -0.001  -0.000   0.004  -0.006   0.024  -0.010   0.006
 -0.010   0.000  -0.006   0.000  -0.010   0.001   0.000   0.001   0.007   0.015  -0.010   0.049   0.003
  0.030  -0.001  -0.023  -0.007   0.013   0.002   0.001  -0.001   0.011  -0.001   0.006   0.003   0.022
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.139   0.160   0.070   0.368
  2        0.139   0.160   0.070   0.368
  3        0.139   0.160   0.070   0.369
  4        0.139   0.160   0.070   0.369
  5        0.139   0.160   0.070   0.368
  6        0.139   0.160   0.070   0.368
  7        0.139   0.160   0.070   0.369
  8        0.138   0.159   0.069   0.365
  9        0.139   0.160   0.070   0.369
 10        0.139   0.160   0.070   0.369
 11        0.141   0.166   0.073   0.380
 12        0.139   0.160   0.070   0.369
 13        0.139   0.160   0.070   0.368
 14        0.142   0.167   0.074   0.383
 15        0.139   0.160   0.070   0.368
 16        0.139   0.160   0.070   0.369
 17        0.139   0.160   0.070   0.368
 18        0.403   0.585   6.138   7.125
 19        0.638   0.048   0.000   0.686
 20        0.636   0.048   0.000   0.684
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.638   0.048   0.000   0.686
 26        0.638   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.685
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.686
 31        0.638   0.048   0.000   0.686
 32        0.637   0.048   0.000   0.685
 33        0.638   0.048   0.000   0.686
 34        0.638   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.638   0.048   0.000   0.686
 37        0.632   0.047   0.000   0.679
 38        0.641   0.043   0.000   0.684
 39        0.641   0.044   0.000   0.684
 40        0.641   0.043   0.000   0.684
 41        0.849   1.716   0.000   2.565
 42        0.873   1.780   0.000   2.653
 43        0.861   1.688   0.000   2.549
 44        0.860   1.775   0.000   2.635
 45        0.850   1.722   0.000   2.572
 46        0.873   1.778   0.000   2.650
 47        0.849   1.716   0.000   2.565
 48        0.873   1.780   0.000   2.653
 49        0.861   1.687   0.000   2.548
 50        0.860   1.775   0.000   2.635
 51        0.849   1.715   0.000   2.564
 52        0.873   1.779   0.000   2.652
 53        0.850   1.719   0.000   2.569
 54        0.874   1.776   0.000   2.650
 55        0.864   1.699   0.000   2.563
 56        0.863   1.774   0.000   2.636
 57        0.849   1.715   0.000   2.564
 58        0.873   1.780   0.000   2.652
 59        0.861   1.687   0.000   2.549
 60        0.860   1.775   0.000   2.635
 61        0.861   1.687   0.000   2.548
 62        0.859   1.775   0.000   2.634
 63        0.849   1.716   0.000   2.565
 64        0.873   1.780   0.000   2.653
 65        0.861   1.687   0.000   2.548
 66        0.860   1.775   0.000   2.634
 67        0.861   1.686   0.000   2.547
 68        0.859   1.774   0.000   2.633
 69        0.849   1.716   0.000   2.565
 70        0.873   1.780   0.000   2.653
 71        0.861   1.688   0.000   2.550
 72        0.860   1.778   0.000   2.637
 73        0.861   1.687   0.000   2.548
 74        0.860   1.775   0.000   2.634
 75        0.851   1.712   0.000   2.563
 76        0.874   1.781   0.000   2.655
 77        0.861   1.687   0.000   2.548
 78        0.860   1.774   0.000   2.634
 79        0.862   1.691   0.000   2.552
 80        0.862   1.779   0.000   2.641
 81        0.849   1.715   0.000   2.564
 82        0.873   1.780   0.000   2.652
 83        0.860   1.681   0.000   2.541
 84        0.859   1.772   0.000   2.631
 85        0.861   1.686   0.000   2.547
 86        0.860   1.774   0.000   2.634
 87        0.851   1.723   0.000   2.574
 88        0.873   1.783   0.000   2.656
 89        0.861   1.687   0.000   2.548
 90        0.860   1.774   0.000   2.634
 91        0.861   1.687   0.000   2.549
 92        0.860   1.775   0.000   2.635
 93        0.849   1.715   0.000   2.564
 94        0.873   1.780   0.000   2.652
 95        0.849   1.716   0.000   2.565
 96        0.873   1.780   0.000   2.653
 97        0.861   1.686   0.000   2.547
 98        0.860   1.775   0.000   2.634
 99        0.850   1.714   0.000   2.564
100        0.874   1.782   0.000   2.656
101        0.849   1.714   0.000   2.562
102        0.872   1.777   0.000   2.649
103        0.861   1.688   0.000   2.549
104        0.860   1.776   0.000   2.636
105        0.849   1.715   0.000   2.564
106        0.873   1.780   0.000   2.653
107        0.849   1.715   0.000   2.564
108        0.873   1.780   0.000   2.652
109        0.861   1.686   0.000   2.547
110        0.860   1.774   0.000   2.634
111        0.849   1.716   0.000   2.565
112        0.873   1.780   0.000   2.653
113        0.841   1.808   0.000   2.649
114        1.546   3.611   0.000   5.157
115        1.563   3.639   0.000   5.202
116        1.569   3.593   0.000   5.162
117        1.550   3.582   0.000   5.132
118        1.546   3.612   0.000   5.158
119        1.563   3.639   0.000   5.202
120        1.569   3.592   0.000   5.161
121        1.546   3.612   0.000   5.158
122        1.553   3.562   0.000   5.115
123        1.564   3.648   0.000   5.211
124        1.576   3.559   0.000   5.136
125        1.546   3.611   0.000   5.157
126        1.563   3.639   0.000   5.201
127        1.569   3.593   0.000   5.162
128        1.563   3.638   0.000   5.200
129        1.569   3.592   0.000   5.161
130        1.546   3.612   0.000   5.158
131        1.563   3.639   0.000   5.202
132        1.569   3.592   0.000   5.161
133        1.563   3.638   0.000   5.201
134        1.569   3.591   0.000   5.160
135        1.546   3.613   0.000   5.158
136        1.563   3.638   0.000   5.201
137        1.569   3.594   0.000   5.163
138        1.563   3.639   0.000   5.201
139        1.569   3.593   0.000   5.161
140        1.546   3.610   0.000   5.157
141        1.563   3.638   0.000   5.201
142        1.569   3.592   0.000   5.161
143        1.566   3.618   0.000   5.184
144        1.569   3.592   0.000   5.162
145        1.546   3.611   0.000   5.157
146        1.563   3.601   0.000   5.164
147        1.569   3.601   0.000   5.170
148        1.563   3.639   0.000   5.201
149        1.569   3.592   0.000   5.160
150        1.548   3.619   0.000   5.166
151        1.563   3.638   0.000   5.201
152        1.569   3.592   0.000   5.161
153        1.563   3.639   0.000   5.202
154        1.569   3.593   0.000   5.161
155        1.546   3.611   0.000   5.157
156        1.546   3.612   0.000   5.158
157        1.562   3.639   0.000   5.201
158        1.569   3.592   0.000   5.161
159        1.547   3.612   0.000   5.159
160        1.546   3.611   0.000   5.156
161        1.563   3.639   0.000   5.203
162        1.569   3.592   0.000   5.161
163        1.546   3.612   0.000   5.158
164        1.546   3.612   0.000   5.157
165        1.563   3.638   0.000   5.201
166        1.569   3.592   0.000   5.161
167        1.546   3.612   0.000   5.157
168        1.603   3.272   0.000   4.874
------------------------------------------------
tot      165.444 329.703   7.332 502.479
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11       -0.000  -0.000  -0.000  -0.000
 12       -0.000  -0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000  -0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17       -0.000  -0.000  -0.000  -0.000
 18        0.013   0.011   2.916   2.940
 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   0.001   0.000   0.002
 46        0.001   0.001   0.000   0.002
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.002   0.000   0.002
 54        0.001   0.005   0.000   0.006
 55        0.000   0.001   0.000   0.002
 56        0.002   0.008   0.000   0.009
 57       -0.000   0.000   0.000   0.000
 58       -0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.001   0.000   0.001
 63       -0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000  -0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000  -0.000   0.000   0.000
 72       -0.000  -0.001   0.000  -0.001
 73       -0.000  -0.000   0.000  -0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.004   0.000   0.004
 76        0.000   0.002   0.000   0.002
 77       -0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.001   0.005   0.000   0.006
 80        0.000   0.001   0.000   0.002
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.001   0.000   0.001
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.001   0.000   0.001
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106       -0.000   0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.001   0.000   0.001
114        0.000   0.000   0.000   0.000
115       -0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117        0.006   0.048   0.000   0.053
118        0.000   0.000   0.000   0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000  -0.000   0.000  -0.000
121        0.000   0.000   0.000   0.000
122        0.006   0.052   0.000   0.057
123        0.000   0.004   0.000   0.005
124        0.006   0.059   0.000   0.065
125        0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131       -0.000  -0.000   0.000  -0.000
132        0.000   0.000   0.000   0.000
133        0.000  -0.000   0.000  -0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000  -0.000   0.000  -0.000
137        0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.003   0.000   0.003
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.007   0.040   0.000   0.047
144        0.000   0.014   0.000   0.015
145       -0.000  -0.000   0.000  -0.000
146        0.001  -0.002   0.000  -0.002
147       -0.000   0.002   0.000   0.002
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000  -0.000   0.000  -0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000  -0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000  -0.001   0.000  -0.001
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000   0.000   0.000   0.000
168        0.006   0.480   0.000   0.486
------------------------------------------------
tot        0.051   0.741   2.916   3.708
 
    FORLOC:  cpu time    0.1299: real time    0.1299
    FORNL :  cpu time   34.9122: real time   34.9318
    STRESS:  cpu time   40.9646: real time   40.9959
    FORCOR:  cpu time    0.7923: real time    0.7929
    OFIELD:  cpu time    0.0022: real time    0.0040

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

         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)  -12.61322

 E6    (eV) :    -8.5394
 E8    (eV) :    -4.0738
 % E8        : 32.30
    FORVDW:  cpu time    1.7016: real time    1.9170

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   555.80085   555.80085   555.80085
  Ewald   48405.02457 -8144.04257 -9212.79461   156.09597  1196.72749   -23.97680
  Hartree 54884.42343  5052.81482  3926.91089    89.95816  1196.32889     4.46731
  E(xc)   -2945.65261 -2966.47189 -2966.67553     0.02905     0.15567     0.20881
  Local  ************ -5665.18579 -3457.10027  -238.89542 -2396.13867    16.44424
  n-local -1618.73136 -1565.28842 -1563.87746     0.57193    -0.53870    -0.99003
  augment   389.87050   386.67295   385.41420    -0.85839     0.34551     0.44177
  Kinetic 12056.07308 12347.04394 12334.94364    -8.10154     3.09091     3.73170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.28448    -5.58703    -5.53331     0.02025    -0.00766     0.02115
  -------------------------------------------------------------------------------------
  Total      -0.38907    -4.24312    -2.91158    -1.17999    -0.03655     0.34814
  in kB      -0.15325    -1.67138    -1.14688    -0.46480    -0.01440     0.13713
  external pressure =       -0.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4067.44
      direct lattice vectors                 reciprocal lattice vectors
     6.889800000  0.000000000  0.000000000     0.145142094  0.000220896  0.000131430
    -0.039728218 26.103869768  0.000000000     0.000000000  0.038308496  0.022133506
    -0.000592624-13.066671611 22.615690957     0.000000000  0.000000000  0.044217088

  length of vectors
     6.889800000 26.103900000 26.119100000     0.145142322  0.044242886  0.044217088


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.634E+01 0.747E+02 0.266E+02   0.577E+01 -.732E+02 -.262E+02   0.666E+00 -.184E+01 -.511E+00
   -.600E+01 -.170E+02 -.750E+02   0.545E+01 0.166E+02 0.735E+02   0.639E+00 0.472E+00 0.186E+01
   0.696E+01 0.451E+02 -.606E+02   -.631E+01 -.440E+02 0.596E+02   -.766E+00 -.142E+01 0.125E+01
   0.620E+01 0.613E+02 -.561E+02   -.563E+01 -.602E+02 0.550E+02   -.669E+00 -.138E+01 0.137E+01
   0.609E+01 -.763E+02 -.289E+02   -.554E+01 0.748E+02 0.286E+02   -.646E+00 0.186E+01 0.469E+00
   0.608E+01 -.621E+02 -.117E+02   -.550E+01 0.607E+02 0.113E+02   -.676E+00 0.184E+01 0.579E+00
   0.590E+01 0.263E+02 0.882E+02   -.536E+01 -.259E+02 -.867E+02   -.628E+00 -.484E+00 -.185E+01
   0.511E+01 0.273E+01 0.771E+02   -.463E+01 -.223E+01 -.756E+02   -.558E+00 -.615E+00 -.185E+01
   -.613E+01 -.606E+02 0.565E+02   0.557E+01 0.595E+02 -.555E+02   0.652E+00 0.137E+01 -.135E+01
   -.585E+01 -.608E+02 0.547E+02   0.531E+01 0.597E+02 -.536E+02   0.629E+00 0.138E+01 -.133E+01
   0.124E+01 0.108E+03 0.354E+01   -.200E+01 -.107E+03 -.309E+01   0.897E+00 -.191E+01 -.534E+00
   -.599E+01 0.765E+02 0.273E+02   0.544E+01 -.750E+02 -.269E+02   0.638E+00 -.187E+01 -.563E+00
   -.591E+01 -.192E+02 -.787E+02   0.538E+01 0.188E+02 0.772E+02   0.623E+00 0.505E+00 0.190E+01
   -.202E+02 -.389E+01 -.116E+03   0.195E+02 0.302E+01 0.115E+03   0.806E+00 0.105E+01 0.187E+01
   0.613E+01 0.727E+02 -.469E+02   -.559E+01 -.717E+02 0.458E+02   -.629E+00 -.136E+01 0.140E+01
   0.580E+01 -.879E+02 -.285E+02   -.527E+01 0.864E+02 0.280E+02   -.614E+00 0.187E+01 0.529E+00
   0.625E+01 0.214E+02 0.752E+02   -.569E+01 -.210E+02 -.737E+02   -.655E+00 -.489E+00 -.190E+01
   0.631E+02 -.135E+03 0.336E+02   -.630E+02 0.135E+03 -.346E+02   -.642E+00 -.802E+00 0.197E+01
   0.541E+02 -.383E+02 0.139E+02   -.598E+02 0.399E+02 -.141E+02   0.568E+01 -.160E+01 0.238E+00
   0.514E+02 -.197E+02 0.221E+02   -.571E+02 0.214E+02 -.223E+02   0.570E+01 -.171E+01 0.228E+00
   0.539E+02 0.330E+02 0.288E+02   -.596E+02 -.340E+02 -.301E+02   0.567E+01 0.100E+01 0.128E+01
   0.538E+02 0.275E+02 0.264E+02   -.595E+02 -.285E+02 -.278E+02   0.567E+01 0.101E+01 0.131E+01
   0.542E+02 -.110E+02 -.494E+02   -.600E+02 0.104E+02 0.507E+02   0.575E+01 0.625E+00 -.137E+01
   0.538E+02 0.607E+01 -.389E+02   -.595E+02 -.667E+01 0.405E+02   0.567E+01 0.598E+00 -.153E+01
   -.541E+02 0.362E+02 -.141E+02   0.598E+02 -.378E+02 0.144E+02   -.568E+01 0.161E+01 -.242E+00
   -.539E+02 -.297E+02 -.200E+02   0.596E+02 0.308E+02 0.213E+02   -.567E+01 -.102E+01 -.129E+01
   -.524E+02 -.222E+02 0.316E+02   0.581E+02 0.228E+02 -.331E+02   -.571E+01 -.571E+00 0.148E+01
   0.538E+02 -.398E+02 0.143E+02   -.595E+02 0.414E+02 -.145E+02   0.567E+01 -.163E+01 0.226E+00
   0.541E+02 0.387E+02 0.181E+02   -.598E+02 -.398E+02 -.194E+02   0.565E+01 0.109E+01 0.129E+01
   0.539E+02 0.842E+01 -.390E+02   -.595E+02 -.903E+01 0.406E+02   0.567E+01 0.616E+00 -.151E+01
   -.538E+02 0.350E+02 -.162E+02   0.595E+02 -.366E+02 0.165E+02   -.567E+01 0.162E+01 -.229E+00
   -.540E+02 0.528E+02 -.105E+02   0.597E+02 -.544E+02 0.107E+02   -.569E+01 0.160E+01 -.175E+00
   -.542E+02 -.284E+02 -.349E+02   0.598E+02 0.295E+02 0.362E+02   -.566E+01 -.108E+01 -.129E+01
   -.539E+02 -.354E+02 -.250E+02   0.595E+02 0.364E+02 0.263E+02   -.567E+01 -.100E+01 -.130E+01
   -.539E+02 -.372E+01 0.415E+02   0.595E+02 0.433E+01 -.430E+02   -.567E+01 -.614E+00 0.152E+01
   -.539E+02 -.515E+01 0.403E+02   0.595E+02 0.574E+01 -.418E+02   -.567E+01 -.598E+00 0.152E+01
   0.252E+02 -.426E+02 0.434E+02   -.296E+02 0.431E+02 -.400E+02   0.442E+01 -.476E+00 -.347E+01
   0.981E+01 -.131E+02 0.844E+02   -.109E+02 0.947E+01 -.883E+02   0.116E+01 0.365E+01 0.390E+01
   -.354E+02 -.254E+02 0.396E+02   0.399E+02 0.238E+02 -.368E+02   -.447E+01 0.160E+01 -.279E+01
   -.102E+02 -.804E+02 0.767E+02   0.112E+02 0.853E+02 -.790E+02   -.999E+00 -.489E+01 0.228E+01
   0.916E+01 0.693E+01 0.866E+02   -.744E+01 -.100E+02 -.905E+02   -.172E+01 0.310E+01 0.392E+01
   0.101E+03 -.685E+02 0.302E+02   -.103E+03 0.695E+02 -.300E+02   0.199E+01 -.982E+00 -.246E+00
   0.250E+02 0.961E+02 0.103E+03   -.283E+02 -.983E+02 -.108E+03   0.336E+01 0.215E+01 0.488E+01
   -.214E+02 0.365E+02 0.383E+02   0.206E+02 -.369E+02 -.391E+02   0.724E+00 0.366E+00 0.772E+00
   0.203E+02 0.102E+03 0.114E+03   -.182E+02 -.105E+03 -.118E+03   -.206E+01 0.326E+01 0.454E+01
   0.101E+03 -.140E+01 0.637E+02   -.103E+03 0.254E+01 -.639E+02   0.226E+01 -.117E+01 0.137E+00
   0.873E+01 0.732E+02 -.395E+02   -.701E+01 -.750E+02 0.441E+02   -.171E+01 0.180E+01 -.467E+01
   0.101E+03 0.668E+02 0.562E+02   -.103E+03 -.671E+02 -.572E+02   0.200E+01 0.279E+00 0.978E+00
   0.251E+02 0.385E+02 -.125E+03   -.285E+02 -.416E+02 0.130E+03   0.338E+01 0.311E+01 -.432E+01
   -.216E+02 0.154E+02 -.391E+02   0.209E+02 -.159E+02 0.398E+02   0.722E+00 0.473E+00 -.712E+00
   0.876E+01 0.572E+02 -.492E+02   -.705E+01 -.590E+02 0.538E+02   -.170E+01 0.181E+01 -.466E+01
   0.101E+03 0.437E+02 0.443E+02   -.103E+03 -.441E+02 -.453E+02   0.199E+01 0.294E+00 0.999E+00
   -.161E+02 -.144E+03 -.982E+02   0.179E+02 0.149E+03 0.970E+02   -.178E+01 -.520E+01 0.128E+01
   0.959E+02 -.630E+02 -.112E+03   -.981E+02 0.625E+02 0.112E+03   0.226E+01 0.619E+00 -.467E+00
   0.410E+02 -.169E+03 -.242E+02   -.442E+02 0.175E+03 0.249E+02   0.316E+01 -.506E+01 -.689E+00
   -.320E+02 -.106E+03 -.359E+02   0.315E+02 0.107E+03 0.357E+02   0.550E+00 -.774E+00 0.109E+00
   0.878E+01 -.800E+02 -.290E+02   -.707E+01 0.849E+02 0.282E+02   -.170E+01 -.493E+01 0.788E+00
   0.101E+03 0.570E+01 -.688E+02   -.103E+03 -.637E+01 0.695E+02   0.200E+01 0.703E+00 -.758E+00
   -.249E+02 -.103E+03 -.106E+03   0.283E+02 0.105E+03 0.111E+03   -.336E+01 -.216E+01 -.488E+01
   0.214E+02 -.450E+02 -.396E+02   -.207E+02 0.454E+02 0.404E+02   -.728E+00 -.373E+00 -.773E+00
   -.268E+02 -.616E+02 -.713E+02   0.301E+02 0.638E+02 0.761E+02   -.336E+01 -.223E+01 -.476E+01
   0.220E+02 0.730E+01 -.697E+01   -.213E+02 -.692E+01 0.760E+01   -.643E+00 -.383E+00 -.638E+00
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 -----------------------------------------------------------------------------------------------
   0.596E+01 0.979E+01 -.168E+02   0.725E-12 0.102E-11 0.000E+00   -.596E+01 -.979E+01 0.168E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.19648     20.79416      7.11667        -0.000891      0.000501      0.000961
      3.22855      8.83359      1.04735        -0.001226      0.000030     -0.000928
      1.28569     16.55344     15.70356        -0.002424     -0.002353     -0.000782
      5.93610     16.58967      0.59449        -0.001491     -0.001110     -0.001961
      1.34461     18.39122      0.39377        -0.000035     -0.000708      0.000782
      5.93934      5.31742      7.96245        -0.000228      0.001140     -0.000375
      1.34412      4.25036      6.49954        -0.000608      0.001568     -0.001022
      5.88156     17.27874     14.04342        -0.002114     -0.000710      0.001534
      0.93123     -3.49283     22.00912         0.000409     -0.000597     -0.001580
      5.52981     -3.50802      6.92955        -0.001422      0.001313      0.001640
      0.91303      7.77730     14.66493        -0.000828      0.001344      0.002768
      5.52341     -5.29501     22.19247        -0.001220     -0.000745     -0.003264
      0.93532     -4.24607      8.58516        -0.001000      0.000476      0.001052
      5.46896      8.78706     16.11414        -0.000460     -0.000916      0.002013
      3.63903      3.51135      8.14890         0.000718      0.001547      0.000950
      3.63032     -7.75301     15.51103        -0.002296      0.000057     -0.000442
      3.64050      4.25408     21.54665         0.000210     -0.000498     -0.000865
      3.28558      9.60354     14.27459         0.000558     -0.001511     -0.001130
      3.33990     20.27951      3.67664        -0.001257     -0.000069      0.000343
      1.07619      7.25552     11.23490         0.000250      0.002776      0.002511
      3.35859      6.13042      3.21095         0.000993      0.000460     -0.000886
      1.02093     19.15747     10.74750        -0.000453     -0.000203     -0.000984
      3.25416     12.75396     15.65310        -0.000630     -0.001581      0.000860
      1.06274     12.80422      0.63856         0.000978     -0.001048     -0.001305
      1.19820     18.91665      3.83248         0.000098      0.001477      0.000914
      1.21227      6.95108      4.33158        -0.000547     -0.000046     -0.000063
      1.13575     13.29669     14.47793        -0.002089      0.000668     -0.001393
      5.65147     -5.82495     18.77290        -0.001465     -0.000497      0.001873
      5.65163      6.11666     18.26390        -0.000051      0.000559      0.000527
      5.65793     -0.27930      8.17324        -0.000236     -0.000241      0.002585
      3.50387     -7.20769     18.92336        -0.001968     -0.003493     -0.001736
      5.81885      5.85222     11.36303        -0.001184     -0.000372     -0.000285
      3.49440      7.00190     19.37962        -0.000892      0.001392      0.002293
      5.80153     -6.12579     11.87938        -0.004049     -0.002129      0.002360
      3.50976      0.28224      6.89930        -0.000394      0.000616      0.000966
      5.80566      0.28923     21.98020        -0.000748      0.001336     -0.000551
      5.61832     10.12225     11.60612         0.021263     -0.004717     -0.006988
      6.24529      9.30136     10.14393         0.027197     -0.012299     -0.000120
      0.47294      9.70947     11.48376         0.022906      0.003759     -0.000666
      6.67622     11.00924     10.46855         0.016883     -0.008078     -0.012796
      5.16483     20.44524      4.78644        -0.000305      0.003272      0.007868
      4.38693     19.98275      3.71833        -0.007204      0.000049     -0.004944
      0.58499     20.42295      5.89274        -0.002658      0.002159      0.000976
      6.53953     20.03646      4.81025        -0.004549     -0.005507      0.001352
      2.91242      7.37476     12.33771         0.000686      0.001955      0.004733
      2.11822      6.94252     11.27234        -0.005741     -0.000036     -0.003188
      5.18936      6.99853      2.51439         0.000171      0.000420     -0.000969
      4.40476      6.31474      3.45115        -0.003449     -0.001447     -0.003409
      0.61387      7.95935      1.98132         0.001045      0.005323      0.002053
      6.56273      7.22569      2.86085        -0.006757     -0.000400      0.001078
      2.85361     20.02650     10.05697        -0.000265      0.005174     -0.009766
      2.06592     19.34271     10.99211        -0.008477     -0.003508     -0.004078
      5.09250     11.71914     15.28700         0.005768     -0.000229     -0.001076
      4.30598     12.86921     15.39748        -0.003386     -0.002139     -0.000012
      0.51769     10.76487     14.76035         0.003979     -0.001234     -0.003154
      6.46986     11.89965     14.94727        -0.006491      0.002935     -0.003998
      2.89302     11.76350      0.23978         0.000471     -0.000325     -0.003940
      2.10849     12.91771      0.35629        -0.001822     -0.000209      0.001380
      3.95352     18.77120      1.61644         0.005798      0.005964     -0.000706
      4.88883     19.16081      2.69803         0.003415      0.002355     -0.000243
      1.66054      5.70057      9.18771         0.004433     -0.001577     -0.005257
      2.60546      6.10445     10.25648         0.005490     -0.003876     -0.003451
      6.26361     18.75188      2.72225        -0.003211      0.001004      0.002022
      0.15159     19.21487      3.79018         0.009736     -0.002761     -0.001121
      3.95785      5.11897      5.55937         0.002647     -0.000120      0.000748
      4.89886      5.85255      4.67987         0.005572      0.003390     -0.001757
      1.61314     18.14786     13.10347        -0.004049     -0.000912      0.003362
      2.55566     18.88128     12.22293        -0.000435      0.002834      0.001371
      6.27226      6.08047      5.02632        -0.007107     -0.003945      0.001354
      0.16678      6.76476      4.09015         0.005039      0.000482     -0.004980
      3.88508     15.29806     15.41108        -0.005616      0.002709     -0.000919
      4.81355     14.16311     15.20797         0.001470     -0.004224      0.001196
      1.66183     15.34213      0.31661        -0.000129      0.000367     -0.002667
      2.60236     14.21144      0.13123         0.000930      0.002339     -0.001699
      6.19374     14.34617     14.86132        -0.004253      0.002168     -0.001832
      0.08655     13.18723     14.74773        -0.003232     -0.000954      0.002753
      2.90991     -5.67206     20.96902        -0.006692      0.002692     -0.000013
      1.96667     -6.06832     19.89495        -0.002512     -0.000638     -0.000243
      5.20360      7.31460     13.46064        -0.001365     -0.000072      0.005232
      4.28021      6.96423     12.35792        -0.008117      0.001837     -0.001342
      0.59345     -5.65347     19.87072        -0.000492     -0.001431      0.004673
      6.69694     -6.12729     18.81276        -0.004974      0.005869     -0.001173
      2.87279      8.04510     17.03985        -0.000504      0.003704     -0.001068
      1.94504      7.27540     17.91477        -0.004983      0.000960     -0.003645
      5.20949     -5.11661      9.52526         0.000183      0.002700      0.001387
      4.26611     -5.84913     10.40522        -0.007358     -0.001948     -0.003881
      0.57991      7.01604     17.57681         0.002186      0.000474      0.003336
      6.69454      6.31568     18.50692        -0.004973     -0.004583      0.001866
      2.91563     -2.25867      7.20972        -0.003441     -0.001747     -0.000288
      1.97262     -1.12976      7.40002        -0.004239      0.005520      0.005206
      5.20706     -2.24633     22.29298         0.003622     -0.006325     -0.000317
      4.26571     -1.11797     22.48431        -0.007684      0.000127     -0.000393
      0.59971     -1.31577      7.77243         0.002603     -0.005084      0.002572
      6.70371     -0.16265      7.89247        -0.008121      0.003078     -0.001891
      1.67093     -7.38208     17.82732         0.001141      0.000120     -0.000607
      2.45792     -6.90675     18.88355         0.004585     -0.002953      0.002791
      6.24461     -7.36914     16.73069        -0.005938     -0.003834     -0.005597
      0.29818     -6.96731     17.80198         0.002076     -0.003341     -0.001726
      3.97729      5.68563     10.27628         0.002257     -0.001798     -0.004194
      4.77279      6.15278     11.33224         0.004949      0.000039      0.000615
      1.67924      6.09605     20.06988         0.000944      0.002357      0.008060
      2.45145      6.80353     19.13739         0.004664      0.006074      0.004430
      6.25894      5.11485     20.60941         0.001913      0.000882      0.004810
      0.30652      5.85410     19.73024         0.004389      0.008476     -0.000897
      3.96822     -6.99318     12.57091         0.001433     -0.003861      0.005739
      4.75598     -6.31008     11.63601         0.002016     -0.001985      0.005407
      1.67884      1.31897      7.30280        -0.000731      0.007601      0.001784
      2.46410      0.16579      7.18083         0.010353      0.001886     -0.002808
      6.25458      2.26265      7.87007         0.005471      0.009360     -0.000718
      0.30570      1.13294      7.67388         0.001392      0.000440      0.007244
      3.97469      1.32923     22.37497        -0.000250      0.000660      0.001316
      4.75957      0.17559     22.26100         0.006173      0.003558     -0.003420
      6.47531     10.03399     10.92743         0.016263     -0.006363     -0.003021
      4.59027     21.23570      5.71916         0.001109     -0.000193      0.001166
      0.15625     21.23875      6.80046         0.000858     -0.000969     -0.003831
      1.77477     19.97636      5.92641         0.004753      0.002362      0.000745
      2.34204      8.12136     13.31426        -0.002431     -0.001629     -0.002208
      4.62025      7.40099      1.35747         0.000062     -0.001639     -0.001612
      0.18983      8.33075      0.81689         0.002944     -0.000176      0.000297
      1.80372      8.21130      2.35153         0.003195     -0.002341     -0.001108
      2.28827     20.42866      8.89844        -0.005144     -0.003115      0.005419
      4.52154     10.51515     15.55215        -0.002683     -0.002656      0.000254
      0.06002      9.57278     14.93469        -0.001220      0.002336     -0.002342
      1.72166     10.98415     14.43767        -0.001667      0.000879     -0.002309
      2.32454     10.56110      0.47600         0.002409      0.004838     -0.002193
      4.38220     17.95273      0.71111         0.000604     -0.002273      0.005576
      2.76370     19.21814      1.58062        -0.002081     -0.000317      0.001831
      2.08362      4.87240      8.28764        -0.000426     -0.000197     -0.001985
      0.46868      6.14105      9.15888        -0.004474      0.001661      0.001032
      6.83830     17.95979      1.79159        -0.005935      0.000430      0.001209
      4.38282      4.74833      6.72375         0.001189     -0.002024      0.002115
      2.76764      4.86611      5.19035         0.005405      0.004341     -0.001722
      2.03550     17.78198     14.27034        -0.003823     -0.002778     -0.002995
      0.42333     17.89105     12.73495        -0.004201     -0.000380     -0.001901
      6.84179      5.67827      6.18316        -0.002197     -0.000481     -0.002103
      4.32107     16.48907     15.15859         0.000405     -0.001353      0.000929
      2.69548     15.10879     15.81775        -0.005540     -0.002004     -0.000283
      2.08630     16.53359      0.04391        -0.001478      0.002313      0.003493
      0.47202     15.15134      0.72191        -0.000928     -0.000380      0.000518
      6.76957     15.54261     14.64156        -0.002205      0.002299     -0.000828
      2.48684     -4.84929     21.87280        -0.001415      0.002125      0.000213
      4.10008     -6.11867     21.00049        -0.004003      0.001992     -0.002986
      4.71963      7.97648     14.45869         0.004821     -0.003779      0.003859
      6.42143      6.95282     13.43685         0.002087     -0.000725      0.000376
      0.02606     -4.84870     20.79483         0.001591     -0.003287     -0.000035
      2.44200      8.45830     15.88575        -0.002988      0.001049     -0.000790
      4.06053      8.26892     17.42738        -0.002761      0.002149      0.002091
      4.78777     -4.74647      8.35962        -0.001598     -0.000779      0.000706
      6.39924     -4.86436      9.89635         0.003557     -0.001037      0.001458
      0.00729      7.40534     16.42171         0.003018     -0.000858      0.004462
      2.49254     -3.45192      7.47487        -0.001999     -0.001392      0.000571
      4.10620     -2.06466      6.80711        -0.007128      0.004264      0.002970
      4.78295     -3.43994     22.55475        -0.001048     -0.002450     -0.001706
      6.39763     -2.05187     21.89106         0.002827     -0.002009     -0.002270
      0.03226     -2.51841      8.00921         0.001584     -0.000257      0.002281
      2.23726     -8.19015     16.90521        -0.004296     -0.003045      0.001293
      6.66361     -8.20134     15.83160        -0.005214      0.000338      0.004000
      5.05559     -6.92086     16.69585        -0.003909     -0.004684      0.001058
      4.53970      4.87818      9.35578        -0.000125      0.008603      0.002262
      2.25381      5.68856     21.22236         0.001172     -0.000710      0.001573
      6.68374      4.74738     21.77377        -0.000864      0.000797     -0.003894
      5.06972      4.86032     20.23845        -0.000904     -0.000122     -0.000024
      4.53525     -7.39412     13.72997         0.001140      0.002790     -0.001092
      2.24717      2.52239      7.07060        -0.000437      0.000934      0.001613
      6.67965      3.45661      7.61093        -0.003734     -0.001091      0.000478
      5.06405      2.06919      8.27328        -0.004310     -0.001938      0.000536
      4.54319      2.53052     22.13413         0.000236      0.001301     -0.001226
      3.90823     10.31187     12.93349         0.004189     -0.005776     -0.000057
 -----------------------------------------------------------------------------------
    total drift:                                0.002768     -0.001047     -0.002049


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1223.76620143 eV

  energy  without entropy=    -1223.76620143  energy(sigma->0) =    -1223.76620143
 


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


    POTLOK:  cpu time    0.8188: real time    0.8194


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


 stress matrix after NEB project (eV)
     -0.38907     -1.17999      0.34814
     -1.17999     -4.24312     -0.03655
      0.34814     -0.03655     -2.91158
  FORCES: max atom, RMS     0.029849    0.006586
  FORCE total and by dimension    0.085368    0.027197
  Stress total and by dimension    5.446334    4.243122
 writing wavefunctions
     LOOP+:  cpu time  222.2637: real time  222.8611
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.139   0.160   0.070   0.368
  2        0.139   0.160   0.070   0.368
  3        0.139   0.160   0.070   0.369
  4        0.139   0.160   0.070   0.369
  5        0.139   0.160   0.070   0.368
  6        0.139   0.160   0.070   0.368
  7        0.139   0.160   0.070   0.369
  8        0.138   0.159   0.069   0.365
  9        0.139   0.160   0.070   0.369
 10        0.139   0.160   0.070   0.369
 11        0.141   0.166   0.073   0.380
 12        0.139   0.160   0.070   0.369
 13        0.139   0.160   0.070   0.368
 14        0.142   0.167   0.074   0.383
 15        0.139   0.160   0.070   0.368
 16        0.139   0.160   0.070   0.369
 17        0.139   0.160   0.070   0.368
 18        0.403   0.585   6.138   7.125
 19        0.638   0.048   0.000   0.686
 20        0.636   0.048   0.000   0.684
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.638   0.048   0.000   0.686
 26        0.638   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.685
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.686
 31        0.638   0.048   0.000   0.686
 32        0.637   0.048   0.000   0.685
 33        0.638   0.048   0.000   0.686
 34        0.638   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.638   0.048   0.000   0.686
 37        0.632   0.047   0.000   0.679
 38        0.641   0.043   0.000   0.684
 39        0.641   0.044   0.000   0.684
 40        0.641   0.043   0.000   0.684
 41        0.849   1.716   0.000   2.565
 42        0.873   1.780   0.000   2.653
 43        0.861   1.688   0.000   2.549
 44        0.860   1.775   0.000   2.635
 45        0.850   1.722   0.000   2.572
 46        0.873   1.778   0.000   2.650
 47        0.849   1.716   0.000   2.565
 48        0.873   1.780   0.000   2.653
 49        0.861   1.687   0.000   2.548
 50        0.860   1.775   0.000   2.635
 51        0.849   1.715   0.000   2.564
 52        0.873   1.779   0.000   2.652
 53        0.850   1.719   0.000   2.569
 54        0.874   1.776   0.000   2.650
 55        0.864   1.699   0.000   2.563
 56        0.863   1.774   0.000   2.636
 57        0.849   1.715   0.000   2.564
 58        0.873   1.780   0.000   2.652
 59        0.861   1.687   0.000   2.549
 60        0.860   1.775   0.000   2.635
 61        0.861   1.687   0.000   2.548
 62        0.859   1.775   0.000   2.634
 63        0.849   1.716   0.000   2.565
 64        0.873   1.780   0.000   2.653
 65        0.861   1.687   0.000   2.548
 66        0.860   1.775   0.000   2.634
 67        0.861   1.686   0.000   2.547
 68        0.859   1.774   0.000   2.633
 69        0.849   1.716   0.000   2.565
 70        0.873   1.780   0.000   2.653
 71        0.861   1.688   0.000   2.550
 72        0.860   1.778   0.000   2.637
 73        0.861   1.687   0.000   2.548
 74        0.860   1.775   0.000   2.634
 75        0.851   1.712   0.000   2.563
 76        0.874   1.781   0.000   2.655
 77        0.861   1.687   0.000   2.548
 78        0.860   1.774   0.000   2.634
 79        0.862   1.691   0.000   2.552
 80        0.862   1.779   0.000   2.641
 81        0.849   1.715   0.000   2.564
 82        0.873   1.780   0.000   2.652
 83        0.860   1.681   0.000   2.541
 84        0.859   1.772   0.000   2.631
 85        0.861   1.686   0.000   2.547
 86        0.860   1.774   0.000   2.634
 87        0.851   1.723   0.000   2.574
 88        0.873   1.783   0.000   2.656
 89        0.861   1.687   0.000   2.548
 90        0.860   1.774   0.000   2.634
 91        0.861   1.687   0.000   2.549
 92        0.860   1.775   0.000   2.635
 93        0.849   1.715   0.000   2.564
 94        0.873   1.780   0.000   2.652
 95        0.849   1.716   0.000   2.565
 96        0.873   1.780   0.000   2.653
 97        0.861   1.686   0.000   2.547
 98        0.860   1.775   0.000   2.634
 99        0.850   1.714   0.000   2.564
100        0.874   1.782   0.000   2.656
101        0.849   1.714   0.000   2.562
102        0.872   1.777   0.000   2.649
103        0.861   1.688   0.000   2.549
104        0.860   1.776   0.000   2.636
105        0.849   1.715   0.000   2.564
106        0.873   1.780   0.000   2.653
107        0.849   1.715   0.000   2.564
108        0.873   1.780   0.000   2.652
109        0.861   1.686   0.000   2.547
110        0.860   1.774   0.000   2.634
111        0.849   1.716   0.000   2.565
112        0.873   1.780   0.000   2.653
113        0.841   1.808   0.000   2.649
114        1.546   3.611   0.000   5.157
115        1.563   3.639   0.000   5.202
116        1.569   3.593   0.000   5.162
117        1.550   3.582   0.000   5.132
118        1.546   3.612   0.000   5.158
119        1.563   3.639   0.000   5.202
120        1.569   3.592   0.000   5.161
121        1.546   3.612   0.000   5.158
122        1.553   3.562   0.000   5.115
123        1.564   3.648   0.000   5.211
124        1.576   3.559   0.000   5.136
125        1.546   3.611   0.000   5.157
126        1.563   3.639   0.000   5.201
127        1.569   3.593   0.000   5.162
128        1.563   3.638   0.000   5.200
129        1.569   3.592   0.000   5.161
130        1.546   3.612   0.000   5.158
131        1.563   3.639   0.000   5.202
132        1.569   3.592   0.000   5.161
133        1.563   3.638   0.000   5.201
134        1.569   3.591   0.000   5.160
135        1.546   3.613   0.000   5.158
136        1.563   3.638   0.000   5.201
137        1.569   3.594   0.000   5.163
138        1.563   3.639   0.000   5.201
139        1.569   3.593   0.000   5.161
140        1.546   3.610   0.000   5.157
141        1.563   3.638   0.000   5.201
142        1.569   3.592   0.000   5.161
143        1.566   3.618   0.000   5.184
144        1.569   3.592   0.000   5.162
145        1.546   3.611   0.000   5.157
146        1.563   3.601   0.000   5.164
147        1.569   3.601   0.000   5.170
148        1.563   3.639   0.000   5.201
149        1.569   3.592   0.000   5.160
150        1.548   3.619   0.000   5.166
151        1.563   3.638   0.000   5.201
152        1.569   3.592   0.000   5.161
153        1.563   3.639   0.000   5.202
154        1.569   3.593   0.000   5.161
155        1.546   3.611   0.000   5.157
156        1.546   3.612   0.000   5.158
157        1.562   3.639   0.000   5.201
158        1.569   3.592   0.000   5.161
159        1.547   3.612   0.000   5.159
160        1.546   3.611   0.000   5.156
161        1.563   3.639   0.000   5.203
162        1.569   3.592   0.000   5.161
163        1.546   3.612   0.000   5.158
164        1.546   3.612   0.000   5.157
165        1.563   3.638   0.000   5.201
166        1.569   3.592   0.000   5.161
167        1.546   3.612   0.000   5.157
168        1.603   3.272   0.000   4.874
------------------------------------------------
tot      165.444 329.703   7.332 502.479
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11       -0.000  -0.000  -0.000  -0.000
 12       -0.000  -0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000  -0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17       -0.000  -0.000  -0.000  -0.000
 18        0.013   0.011   2.916   2.940
 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   0.001   0.000   0.002
 46        0.001   0.001   0.000   0.002
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.002   0.000   0.002
 54        0.001   0.005   0.000   0.006
 55        0.000   0.001   0.000   0.002
 56        0.002   0.008   0.000   0.009
 57       -0.000   0.000   0.000   0.000
 58       -0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.001   0.000   0.001
 63       -0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000  -0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000  -0.000   0.000   0.000
 72       -0.000  -0.001   0.000  -0.001
 73       -0.000  -0.000   0.000  -0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.004   0.000   0.004
 76        0.000   0.002   0.000   0.002
 77       -0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.001   0.005   0.000   0.006
 80        0.000   0.001   0.000   0.002
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.001   0.000   0.001
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.001   0.000   0.001
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106       -0.000   0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.001   0.000   0.001
114        0.000   0.000   0.000   0.000
115       -0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117        0.006   0.048   0.000   0.053
118        0.000   0.000   0.000   0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000  -0.000   0.000  -0.000
121        0.000   0.000   0.000   0.000
122        0.006   0.052   0.000   0.057
123        0.000   0.004   0.000   0.005
124        0.006   0.059   0.000   0.065
125        0.000   0.000   0.000   0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131       -0.000  -0.000   0.000  -0.000
132        0.000   0.000   0.000   0.000
133        0.000  -0.000   0.000  -0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000  -0.000   0.000  -0.000
137        0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.003   0.000   0.003
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.007   0.040   0.000   0.047
144        0.000   0.014   0.000   0.015
145       -0.000  -0.000   0.000  -0.000
146        0.001  -0.002   0.000  -0.002
147       -0.000   0.002   0.000   0.002
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000  -0.000   0.000  -0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000  -0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000  -0.001   0.000  -0.001
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000   0.000   0.000   0.000
168        0.006   0.480   0.000   0.486
------------------------------------------------
tot        0.051   0.741   2.916   3.708
 

 total amount of memory used by VASP on root node   288425. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      53328. kBytes
   fftplans  :      15911. kBytes
   grid      :      50577. kBytes
   one-center:        528. kBytes
   wavefun   :     138081. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      342.506
                            User time (sec):      337.438
                          System time (sec):        5.068
                         Elapsed time (sec):      345.906
  
                   Maximum memory used (kb):      640684.
                   Average memory used (kb):           0.
  
                          Minor page faults:       120761
                          Major page faults:            9
                 Voluntary context switches:        24599
