 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.07  02:49:35
 running on   60 total cores
 distrk:  each k-point on   60 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    6 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- 109 2.02 111 2.03 146 2.03 116 2.03 143 2.07  10 2.92  13 2.93
   2  0.470  0.362  0.047- 113 2.02 136 2.03 120 2.03 115 2.03 148 2.07   9 2.93  12 2.93
   3  0.198  0.983  0.694- 135 2.02 132 2.03 128 2.03 151 2.03 152 2.07   8 2.93  16 2.93
   4  0.865  0.649  0.027- 162 2.02 156 2.02 125 2.03 134 2.03 121 2.07   5 2.92  17 2.93
   5  0.198  0.713  0.018- 125 2.02 122 2.03 133 2.03 155 2.03 156 2.07   4 2.92  17 2.93
   6  0.864  0.379  0.352- 154 2.02 160 2.03 130 2.03 124 2.03 126 2.07   7 2.92  15 2.93
   7  0.197  0.306  0.287- 130 2.02 127 2.03 123 2.03 159 2.03 160 2.07   6 2.92  15 2.92
   8  0.864  0.974  0.621- 158 2.02 152 2.03 129 2.03 135 2.03 131 2.07  16 2.92   3 2.93
   9  0.136  0.353  0.973- 120 2.02 114 2.03 149 2.03 140 2.03 136 2.07  12 2.92   2 2.93
  10  0.803  0.019  0.306- 150 2.02 143 2.03 147 2.03 109 2.03 110 2.07   1 2.92  13 2.93
  11  0.136  0.622  0.648- 139 2.02 118 2.03 141 2.03 145 2.04 112 2.05  14 2.93  18 2.95
  12  0.803  0.288  0.982- 140 2.02 137 2.03 148 2.03 113 2.03 114 2.07   9 2.92   2 2.93
  13  0.136  0.027  0.379- 116 2.02 110 2.03 144 2.03 150 2.03 146 2.07   1 2.93  10 2.93
  14  0.800  0.694  0.712- 138 2.01 145 2.02 142 2.02 117 2.04 118 2.08  11 2.93  18 2.94
  15  0.531  0.314  0.360- 159 2.02 126 2.03 161 2.03 154 2.03 123 2.07   7 2.92   6 2.93
  16  0.532  0.047  0.686- 151 2.02 153 2.03 131 2.03 158 2.03 128 2.07   8 2.92   3 2.93
  17  0.531  0.640  0.953- 155 2.02 121 2.03 157 2.03 162 2.03 133 2.07   4 2.93   5 2.93
  18  0.472  0.686  0.636- 112 2.02 117 2.02 119 2.05 141 2.11 138 2.14  14 2.94  11 2.95
  19  0.489  0.858  0.163-  38 1.09
  20  0.159  0.525  0.496-  42 1.09
  21  0.489  0.306  0.142-  44 1.09
  22  0.156  0.972  0.475-  48 1.09
  23  0.487  0.837  0.694-  50 1.09
  24  0.156  0.505  0.029-  54 1.09
  25  0.178  0.810  0.169-  60 1.09
  26  0.178  0.362  0.191-  66 1.09
  27  0.176  0.831  0.638-  72 1.09
  28  0.823  0.192  0.830-  78 1.09
  29  0.822  0.639  0.808-  84 1.09
  30  0.822  0.170  0.361-  90 1.09
  31  0.512  0.144  0.837-  92 1.09
  32  0.847  0.474  0.503-  96 1.09
  33  0.511  0.695  0.857-  98 1.09
  34  0.845  0.029  0.525- 102 1.09
  35  0.511  0.163  0.305- 104 1.09
  36  0.845  0.498  0.973- 108 1.09
  37  0.754  0.889  0.212- 109 1.35  38 1.40  40 1.43
  38  0.641  0.848  0.165-  19 1.09  37 1.40  56 1.40
  39  0.090  0.913  0.261- 111 1.27 110 1.29  40 1.48
  40  0.954  0.874  0.213-  60 1.40  37 1.43  39 1.48
  41  0.426  0.555  0.545- 112 1.36  42 1.40  76 1.43
  42  0.311  0.514  0.498-  20 1.09  41 1.40  58 1.40
  43  0.754  0.324  0.111- 113 1.35  44 1.40  46 1.43
  44  0.641  0.318  0.153-  21 1.09  43 1.40  62 1.40
  45  0.090  0.349  0.088- 115 1.27 114 1.29  46 1.48
  46  0.954  0.340  0.127-  66 1.40  43 1.43  45 1.48
  47  0.421  0.990  0.445- 116 1.35  48 1.40  82 1.43
  48  0.308  0.985  0.486-  22 1.09  47 1.40  64 1.40
  49  0.752  0.789  0.676- 117 1.36  50 1.40  52 1.43
  50  0.639  0.835  0.682-  23 1.09  49 1.40  68 1.40
  51  0.087  0.740  0.651- 119 1.27 118 1.29  52 1.48
  52  0.951  0.787  0.660-  72 1.40  49 1.43  51 1.48
  53  0.422  0.456  0.011- 120 1.35  54 1.40  88 1.43
  54  0.308  0.503  0.016-  24 1.09  53 1.40  70 1.40
  55  0.577  0.755  0.072- 122 1.27 121 1.29  56 1.48
  56  0.713  0.794  0.119-  38 1.40  59 1.43  55 1.48
  57  0.244  0.420  0.406- 124 1.27 123 1.29  58 1.48
  58  0.381  0.459  0.453-  42 1.40  95 1.43  57 1.48
  59  0.913  0.779  0.121- 125 1.35  60 1.40  56 1.43
  60  0.026  0.820  0.168-  25 1.09  59 1.40  40 1.40
  61  0.577  0.319  0.246- 127 1.27 126 1.29  62 1.48
  62  0.713  0.328  0.207-  44 1.40  65 1.43  61 1.48
  63  0.244  0.986  0.579- 129 1.27 128 1.29  64 1.48
  64  0.380  0.994  0.540-  48 1.40 101 1.43  63 1.48
  65  0.912  0.344  0.222- 130 1.35  66 1.40  62 1.43
  66  0.026  0.350  0.181-  26 1.09  65 1.40  46 1.40
  67  0.576  0.929  0.682- 132 1.27 131 1.29  68 1.48
  68  0.711  0.881  0.673-  50 1.40  71 1.43  67 1.48
  69  0.244  0.595  0.015- 134 1.27 133 1.29  70 1.48
  70  0.380  0.548  0.007-  54 1.40 107 1.43  69 1.48
  71  0.911  0.880  0.657- 135 1.35  72 1.40  68 1.43
  72  0.024  0.832  0.651-  27 1.09  71 1.40  52 1.40
  73  0.424  0.247  0.928- 137 1.27 136 1.29  74 1.48
  74  0.288  0.208  0.880-  92 1.40  77 1.43  73 1.48
  75  0.762  0.578  0.593- 139 1.27 138 1.29  76 1.48
  76  0.625  0.539  0.546-  96 1.40  41 1.43  75 1.48
  77  0.088  0.223  0.879- 140 1.35  78 1.40  74 1.43
  78  0.975  0.182  0.832-  28 1.09  77 1.40  94 1.40
  79  0.423  0.681  0.754- 142 1.27 141 1.29  80 1.48
  80  0.286  0.673  0.793-  98 1.40  83 1.43  79 1.48
  81  0.757  0.015  0.421- 144 1.27 143 1.29  82 1.48
  82  0.621  0.007  0.460- 102 1.40  47 1.43  81 1.48
  83  0.087  0.657  0.777- 145 1.35  84 1.40  80 1.43
  84  0.973  0.651  0.819-  29 1.09  83 1.40 100 1.40
  85  0.424  0.073  0.318- 147 1.27 146 1.29  86 1.48
  86  0.287  0.120  0.327- 104 1.40  89 1.43  85 1.48
  87  0.757  0.407  0.986- 149 1.27 148 1.29  88 1.48
  88  0.621  0.455  0.995- 108 1.40  53 1.43  87 1.48
  89  0.088  0.121  0.343- 150 1.35  90 1.40  86 1.43
  90  0.974  0.168  0.349-  30 1.09  89 1.40 106 1.40
  91  0.247  0.113  0.788- 151 1.35  92 1.40  94 1.43
  92  0.360  0.154  0.835-  31 1.09  91 1.40  74 1.40
  93  0.911  0.089  0.739- 153 1.27 152 1.29  94 1.48
  94  0.047  0.128  0.787-  78 1.40  91 1.43  93 1.48
  95  0.580  0.444  0.454- 154 1.35  96 1.40  58 1.43
  96  0.695  0.485  0.501-  32 1.09  95 1.40  76 1.40
  97  0.246  0.677  0.888- 155 1.35  98 1.40 100 1.43
  98  0.359  0.682  0.847-  33 1.09  97 1.40  80 1.40
  99  0.910  0.651  0.912- 157 1.27 156 1.29 100 1.48
 100  0.046  0.660  0.873-  84 1.40  97 1.43  99 1.48
 101  0.580  0.011  0.556- 158 1.35 102 1.40  64 1.43
 102  0.693  0.016  0.514-  34 1.09 101 1.40  82 1.40
 103  0.245  0.212  0.323- 159 1.35 104 1.40 106 1.43
 104  0.359  0.165  0.317-  35 1.09 103 1.40  86 1.40
 105  0.910  0.260  0.348- 161 1.27 160 1.29 106 1.48
 106  0.046  0.213  0.339-  90 1.40 103 1.43 105 1.48
 107  0.579  0.546  0.990- 162 1.35 108 1.40  70 1.43
 108  0.693  0.500  0.985-  36 1.09 107 1.40  88 1.40
 109  0.671  0.940  0.253-  37 1.35   1 2.02  10 2.03
 110  0.027  0.964  0.301-  39 1.29  13 2.03  10 2.07
 111  0.262  0.896  0.262-  39 1.27   1 2.03
 112  0.343  0.606  0.585-  41 1.36  18 2.02  11 2.05
 113  0.672  0.314  0.060-  43 1.35   2 2.02  12 2.03
 114  0.028  0.338  0.037-  45 1.29   9 2.03  12 2.07
 115  0.263  0.367  0.104-  45 1.27   2 2.03
 116  0.338  0.980  0.393-  47 1.35  13 2.02   1 2.03
 117  0.670  0.748  0.687-  49 1.36  18 2.02  14 2.04
 118  0.026  0.700  0.662-  51 1.29  11 2.03  14 2.08
 119  0.259  0.739  0.633-  51 1.27  18 2.05
 120  0.339  0.415  0.021-  53 1.35   9 2.02   2 2.03
 121  0.640  0.704  0.032-  55 1.29  17 2.03   4 2.07
 122  0.405  0.771  0.070-  55 1.27   5 2.03
 123  0.306  0.369  0.366-  57 1.29   7 2.03  15 2.07
 124  0.071  0.437  0.404-  57 1.27   6 2.03
 125  0.996  0.728  0.080-  59 1.35   5 2.02   4 2.03
 126  0.639  0.330  0.297-  61 1.29  15 2.03   6 2.07
 127  0.404  0.301  0.229-  61 1.27   7 2.03
 128  0.307  0.997  0.631-  63 1.29   3 2.03  16 2.07
 129  0.071  0.968  0.563-  63 1.27   8 2.03
 130  0.995  0.354  0.273-  65 1.35   7 2.02   6 2.03
 131  0.639  0.969  0.671-  67 1.29  16 2.03   8 2.07
 132  0.403  0.930  0.700-  67 1.27   3 2.03
 133  0.306  0.635  0.004-  69 1.29   5 2.03  17 2.07
 134  0.071  0.597  0.033-  69 1.27   4 2.03
 135  0.994  0.921  0.647-  71 1.35   3 2.02   8 2.03
 136  0.362  0.298  0.968-  73 1.29   2 2.03   9 2.07
 137  0.596  0.231  0.929-  73 1.27  12 2.03
 138  0.699  0.629  0.634-  75 1.29  14 2.01  18 2.14
 139  0.936  0.562  0.594-  75 1.27  11 2.02
 140  0.005  0.274  0.920-  77 1.35  12 2.02   9 2.03
 141  0.362  0.668  0.701-  79 1.29  11 2.03  18 2.11
 142  0.594  0.701  0.770-  79 1.27  14 2.02
 143  0.695  0.004  0.369-  81 1.29  10 2.03   1 2.07
 144  0.930  0.033  0.437-  81 1.27  13 2.03
 145  0.004  0.647  0.726-  83 1.35  14 2.02  11 2.04
 146  0.361  0.033  0.330-  85 1.29   1 2.03  13 2.07
 147  0.596  0.071  0.301-  85 1.27  10 2.03
 148  0.695  0.367  0.997-  87 1.29  12 2.03   2 2.07
 149  0.930  0.406  0.968-  87 1.27   9 2.03
 150  0.005  0.080  0.354-  89 1.35  10 2.02  13 2.03
 151  0.329  0.061  0.747-  91 1.35  16 2.02   3 2.03
 152  0.973  0.037  0.699-  93 1.29   8 2.03   3 2.07
 153  0.739  0.105  0.738-  93 1.27  16 2.03
 154  0.662  0.393  0.413-  95 1.35   6 2.02  15 2.03
 155  0.329  0.687  0.939-  97 1.35  17 2.02   5 2.03
 156  0.973  0.663  0.963-  99 1.29   4 2.02   5 2.07
 157  0.738  0.633  0.895-  99 1.27  17 2.03
 158  0.663  0.021  0.607- 101 1.35   8 2.02  16 2.03
 159  0.328  0.252  0.312- 103 1.35  15 2.02   7 2.03
 160  0.972  0.300  0.336- 105 1.29   6 2.03   7 2.07
 161  0.737  0.262  0.365- 105 1.27  15 2.03
 162  0.662  0.587  0.980- 107 1.35   4 2.02  17 2.03
 

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
 -0.000028  0.000016 -0.036286      2.000000
 -0.000055  0.000033 -0.072571      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    420
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   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  18  72  54
 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   =    250;   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 =     672.0000    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 =  0.60E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.11       169.43
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.898306  1.697552 10.979271  0.806954
  Thomas-Fermi vector in A             =   2.020999
 
 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           84
 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
     0.005267993 -0.003131738 -6.889801391    -0.000110067  0.000065314 -0.145142179
   -26.103852930 -0.008511719  0.019791672    -0.038315764  0.022121044 -0.000039352
    13.059295552 22.619949910  0.000275704    -0.000014433  0.044217096 -0.000020110

  length of vectors
     6.889804117 26.103861821 26.119099033     0.145142235  0.044242964  0.044217103


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4067.44
      direct lattice vectors                 reciprocal lattice vectors
     0.005267993 -0.003131738 -6.889801391    -0.000110067  0.000065314 -0.145142179
   -26.103852930 -0.008511719  0.019791672    -0.038315764  0.022121044 -0.000039352
    13.059295552 22.619949910  0.000275704    -0.000014433  0.044217096 -0.000020110

  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
  -0.00002752  0.00001633 -0.03628554       0.500
  -0.00005503  0.00003266 -0.07257109       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) 
   0.46924842  0.95402412  0.31453252
   0.46967703  0.36169828  0.04657789
   0.19770339  0.98251764  0.69438006
   0.86455266  0.64869310  0.02685634
   0.19783862  0.71312126  0.01787004
   0.86448478  0.37901918  0.35183957
   0.19711210  0.30589234  0.28687689
   0.86433308  0.97374536  0.62100381
   0.13643797  0.35328959  0.97334276
   0.80264244  0.01882870  0.30604815
   0.13637549  0.62155012  0.64761185
   0.80301152  0.28846768  0.98168830
   0.13634726  0.02733168  0.37928951
   0.79990121  0.69393312  0.71216124
   0.53054831  0.31393423  0.35986612
   0.53157291  0.04712669  0.68562335
   0.53097214  0.63964846  0.95342065
   0.47161649  0.68556470  0.63637242
   0.48882423  0.85829098  0.16272213
   0.15918055  0.52474218  0.49626215
   0.48863361  0.30615390  0.14221765
   0.15619909  0.97210600  0.47548883
   0.48670232  0.83726808  0.69408866
   0.15605731  0.50455104  0.02876679
   0.17792509  0.80952173  0.16942865
   0.17805359  0.36182394  0.19149279
   0.17594941  0.83067436  0.63849573
   0.82280205  0.19219108  0.83021195
   0.82152219  0.63875043  0.80813926
   0.82238212  0.16976474  0.36096369
   0.51203977  0.14357263  0.83704985
   0.84650668  0.47415427  0.50272114
   0.51094439  0.69468914  0.85712980
   0.84488317  0.02892938  0.52470727
   0.51098618  0.16316008  0.30491575
   0.84485066  0.49793697  0.97284672
   0.75411833  0.88911841  0.21171000
   0.64074782  0.84782570  0.16452128
   0.08950548  0.91266111  0.26063579
   0.95354947  0.87399429  0.21276685
   0.42603016  0.55493232  0.54450773
   0.31071098  0.51383531  0.49788248
   0.75440858  0.32410266  0.11149942
   0.64060262  0.31845335  0.15279728
   0.09025005  0.34917167  0.08795885
   0.95389127  0.34036623  0.12676219
   0.42139099  0.99019750  0.44458754
   0.30801930  0.98464733  0.48603360
   0.75214843  0.78856053  0.67596646
   0.63855886  0.83549176  0.68175577
   0.08708099  0.73976705  0.65104518
   0.95132577  0.78738842  0.65976147
   0.42158198  0.45590432  0.01096602
   0.30790226  0.50278191  0.01641842
   0.57733312  0.75490353  0.07160642
   0.71322569  0.79378818  0.11942777
   0.24424561  0.42047475  0.40570752
   0.38126572  0.45929195  0.45313555
   0.91258857  0.77865098  0.12052129
   0.02604071  0.81999713  0.16763747
   0.57660762  0.31852981  0.24560342
   0.71283761  0.32753867  0.20691515
   0.24431554  0.98555649  0.57929500
   0.38036890  0.99421820  0.54032408
   0.91234060  0.34379344  0.22217792
   0.02606426  0.34952581  0.18091582
   0.57629182  0.92857842  0.68206732
   0.71149018  0.88069814  0.67293803
   0.24386222  0.59510237  0.01528337
   0.37991942  0.54757607  0.00684752
   0.91103224  0.87966818  0.65678884
   0.02409439  0.83247752  0.65084014
   0.42370230  0.24701585  0.92784509
   0.28767770  0.20814523  0.88010772
   0.76171779  0.57805829  0.59316337
   0.62452700  0.53944443  0.54582868
   0.08826113  0.22329081  0.87904249
   0.97476210  0.18178834  0.83203500
   0.42300718  0.68148405  0.75350014
   0.28642622  0.67307600  0.79250202
   0.75675055  0.01540737  0.42091743
   0.62067406  0.00678206  0.45987995
   0.08683337  0.65686189  0.77732590
   0.97348995  0.65111901  0.81864420
   0.42350202  0.07260969  0.31826615
   0.28724886  0.12012519  0.32685891
   0.75709461  0.40722683  0.98585263
   0.62093749  0.45482582  0.99464747
   0.08799579  0.12120522  0.34323671
   0.97419517  0.16800527  0.34859100
   0.24660427  0.11252954  0.78817770
   0.36013495  0.15400363  0.83517376
   0.91123812  0.08871676  0.73936675
   0.04723698  0.12764907  0.78708638
   0.58025019  0.44379015  0.45418423
   0.69497319  0.48500771  0.50100397
   0.24554948  0.67666607  0.88798113
   0.35897087  0.68233603  0.84664432
   0.91043324  0.65142959  0.91163845
   0.04614626  0.66027549  0.87278684
   0.57966502  0.01079598  0.55559527
   0.69304114  0.01637443  0.51417664
   0.24534501  0.21167880  0.32257941
   0.35917599  0.16490727  0.31727385
   0.90993299  0.26029745  0.34765220
   0.04612827  0.21277426  0.33899569
   0.57917747  0.54642451  0.99043963
   0.69301432  0.49967399  0.98518757
   0.67114340  0.94004188  0.25292555
   0.02744068  0.96393432  0.30080529
   0.26217031  0.89628923  0.26213674
   0.34301625  0.60644231  0.58522482
   0.67168593  0.31407043  0.06044429
   0.02845125  0.33768589  0.03653206
   0.26303275  0.36705349  0.10436663
   0.33847863  0.97980959  0.39342262
   0.66961686  0.74767901  0.68671510
   0.02612881  0.69977095  0.66248370
   0.25934405  0.73892284  0.63296346
   0.33874966  0.41492484  0.02114605
   0.63975641  0.70362477  0.03160717
   0.40450394  0.77115676  0.07009656
   0.30571641  0.36907212  0.36561880
   0.07138048  0.43684180  0.40446119
   0.99554734  0.72765559  0.07952190
   0.63884801  0.32963712  0.29686390
   0.40365844  0.30079825  0.22924872
   0.30652980  0.99716577  0.63071349
   0.07135006  0.96770453  0.56304193
   0.99523565  0.35371582  0.27319413
   0.63918482  0.96866496  0.67089303
   0.40348068  0.93012880  0.69992288
   0.30617664  0.63487425  0.00357838
   0.07097125  0.59665160  0.03305935
   0.99449351  0.92080903  0.64709039
   0.36165651  0.29834042  0.96785767
   0.59640059  0.23067281  0.92932174
   0.69907215  0.62872035  0.63414070
   0.93629559  0.56220592  0.59352729
   0.00544916  0.27435681  0.92001142
   0.36158478  0.66765151  0.70135192
   0.59389523  0.70119199  0.77039332
   0.69456084  0.00375669  0.36948434
   0.92965945  0.03326940  0.43721824
   0.00368052  0.64712984  0.72640080
   0.36135390  0.03262518  0.32968770
   0.59639064  0.07124975  0.30059899
   0.69500863  0.36715068  0.99715303
   0.92993805  0.40580506  0.96808642
   0.00532789  0.08036848  0.35360780
   0.32931892  0.06143557  0.74721183
   0.97321835  0.03730308  0.69943415
   0.73861225  0.10500847  0.73778134
   0.66211548  0.39259977  0.41328099
   0.32872243  0.68682198  0.93905051
   0.97280276  0.66302140  0.96305872
   0.73755887  0.63346055  0.89535882
   0.66257287  0.02113010  0.60675222
   0.32798380  0.25248954  0.31212343
   0.97199703  0.30031787  0.33627794
   0.73707196  0.26166066  0.36536798
   0.66177960  0.58711010  0.97983152
 
 position of ions in cartesian coordinates  (Angst):
 -20.79366000  7.10512000 -3.21406000
  -8.83097000  1.04904000 -3.22881000
 -16.57834000 15.69786000 -1.34250000
 -16.57811000  0.59926000 -5.94375000
 -18.38080000  0.39753000 -1.34895000
  -5.29453000  7.95266000 -5.94853000
  -4.23752000  6.48592000 -1.35193000
 -17.30408000 14.03608000 -5.93564000
   3.48967000 22.01353000 -0.93277000
   3.50950000  6.92012000 -5.52959000
  -7.76678000 14.64323000 -0.92712000
   5.29427000 22.20077000 -5.52661000
   4.24051000  8.57885000 -0.93876000
  -8.80979000 16.10064000 -5.49723000
  -3.49250000  8.13582000 -3.64906000
   7.72637000 15.50670000 -3.66131000
  -4.24349000 21.55922000 -3.64537000
  -9.58282000 14.38740000 -3.23560000
 -20.27709000  3.67193000 -3.35087000
  -7.21612000 11.22046000 -1.08620000
  -6.13196000  3.21282000 -3.36049000
 -19.16534000 10.74677000 -1.05681000
 -12.78905000 15.69160000 -3.33652000
 -12.79423000  0.64592000 -1.06521000
 -18.91808000  3.82502000 -1.20980000
  -6.94330000  4.32792000 -1.21954000
 -13.34457000 14.43512000 -1.19564000
   5.82939000 18.77514000 -5.66491000
  -6.11579000 18.27206000 -5.64726000
   0.28675000  8.16096000 -5.66259000
   7.18618000 18.93120000 -3.52478000
  -5.80761000 11.36484000 -5.82274000
  -6.93786000 19.38072000 -3.50632000
   6.10159000 11.86596000 -5.82036000
  -0.27443000  6.89419000 -3.51728000
  -0.28893000 21.99886000 -5.81073000
 -20.44066000  4.77894000 -5.17807000
 -19.97961000  3.71224000 -4.39780000
 -20.41978000  5.88752000 -0.59854000
 -20.03101000  4.80235000 -6.55241000
  -7.37274000 12.31068000 -2.92413000
  -6.90945000 11.25673000 -2.13043000
  -7.00025000  2.51699000 -5.19128000
  -6.31406000  3.45155000 -4.40728000
  -7.96557000  1.98637000 -0.61487000
  -7.22442000  2.86147000 -6.56535000
 -20.03975000 10.04680000 -2.88358000
 -19.35421000 10.98471000 -2.10257000
 -11.75286000 15.28126000 -5.16636000
 -12.90294000 15.41217000 -4.38282000
 -10.80812000 14.72004000 -0.58515000
 -11.93284000 14.91409000 -6.53868000
 -11.75543000  0.24285000 -2.89559000
 -12.90851000  0.36614000 -2.11143000
 -18.76772000  1.61150000 -3.96275000
 -19.15753000  2.69246000 -4.89824000
  -5.67647000  9.17274000 -1.67437000
  -6.06965000 10.24480000 -2.61763000
 -18.74706000  2.71670000 -6.27211000
 -19.21572000  3.78489000 -0.16314000
  -5.10441000  5.55102000 -3.96634000
  -5.84410000  4.67539000 -4.90477000
 -18.16035000 13.09447000 -1.66362000
 -18.89467000 12.21245000 -2.60084000
  -6.06804000  5.01987000 -6.27898000
  -6.76120000  4.08925000 -0.17261000
 -15.32912000 15.41862000 -3.95197000
 -14.19777000 15.21210000 -4.88441000
 -15.33359000  0.33988000 -1.66838000
 -14.20242000  0.14904000 -2.60673000
 -14.38073000 14.84619000 -6.25924000
 -13.23123000 14.71481000 -0.14935000
   5.67117000 20.98438000 -2.91408000
   6.06171000 19.90532000 -1.97768000
  -7.33924000 13.41002000 -5.23648000
  -6.95015000 12.34007000 -4.29204000
   5.65139000 19.88172000 -0.60344000
   6.12555000 18.81599000 -6.71209000
  -7.94695000 17.03701000 -2.90074000
  -7.21885000 17.91973000 -1.95988000
   5.09868000  9.51863000 -5.21344000
   5.83194000 10.40046000 -4.27606000
  -6.99484000 17.57721000 -0.58505000
  -6.30067000 18.50910000 -6.69404000
   2.26317000  7.19722000 -2.91632000
   1.13433000  7.39161000 -1.97662000
   2.24834000 22.29410000 -5.20790000
   1.11996000 22.49306000 -4.26886000
   1.31897000  7.76269000 -0.60378000
   0.17190000  7.88063000 -6.70859000
   7.35689000 17.82681000 -1.69661000
   6.88859000 18.88915000 -2.47798000
   7.34456000 16.72083000 -6.27629000
   6.94691000 17.80262000 -0.32271000
  -5.65025000 10.26803000 -3.98890000
  -6.11415000 11.32638000 -4.77849000
  -6.06589000 20.07956000 -1.67815000
  -6.75313000 19.14412000 -2.45950000
  -5.09467000 20.61282000 -6.25956000
  -5.83751000 19.73663000 -0.30463000
   6.97692000 12.56563000 -3.99341000
   6.29100000 11.62834000 -4.77445000
  -1.31168000  7.29416000 -1.68610000
  -0.15945000  7.17419000 -2.47130000
  -2.24988000  7.85881000 -6.26401000
  -1.12694000  7.66611000 -0.31351000
  -1.32629000 22.39723000 -3.97933000
  -0.17391000 22.27847000 -4.76457000
 -21.23215000  5.71106000 -4.60537000
 -21.23395000  6.79591000 -0.16990000
 -19.97190000  5.92107000 -1.78849000
  -8.18605000 13.23152000 -2.35115000
  -7.40555000  1.36247000 -4.62155000
  -8.33767000  0.82339000 -0.18933000
  -8.21717000  2.35682000 -1.80495000
 -20.43720000  8.88980000 -2.31255000
 -10.54576000 15.52500000 -4.59854000
  -9.61501000 14.97931000 -0.16599000
 -11.02131000 14.31050000 -1.77203000
 -10.55320000  0.47373000 -2.32570000
 -17.95118000  0.70696000 -4.39386000
 -19.21262000  1.57775000 -2.77167000
  -4.85787000  8.26618000 -2.09892000
  -6.12090000  9.14495000 -0.48304000
 -17.95087000  1.78947000 -6.84470000
  -4.72460000  6.71024000 -4.39493000
  -4.85604000  5.18177000 -2.77511000
 -17.79158000 14.25726000 -2.09202000
 -17.90751000 12.72752000 -0.47228000
  -5.66038000  6.17351000 -6.84990000
 -16.52113000 15.16532000 -4.38450000
 -15.13732000 15.82304000 -2.76130000
 -16.52432000  0.07458000 -2.09693000
 -15.14280000  0.74250000 -0.47716000
 -15.58088000 14.62620000 -6.83346000
   4.85361000 21.88922000 -2.48557000
   6.11798000 21.01738000 -4.10426000
  -8.12691000 14.33669000 -4.80385000
  -6.91976000 13.41784000 -6.43960000
   4.85296000 20.80826000 -0.03186000
  -8.26721000 15.85773000 -2.47784000
  -8.23989000 17.41843000 -4.07773000
   4.73080000  8.35551000 -4.78521000
   4.84620000  9.88666000 -6.40439000
  -7.40628000 16.42563000 -0.01235000
   3.45575000  7.45611000 -2.48892000
   2.06886000  6.79706000 -4.10752000
   3.44173000 22.55025000 -4.78093000
   2.05435000 21.89170000 -6.39879000
   2.51997000  7.99789000 -0.03502000
   8.15609000 16.90034000 -2.26752000
   8.16549000 15.81780000 -6.70435000
   6.89767000 16.68537000 -5.08661000
  -4.84772000  9.34298000 -4.55396000
  -5.66363000 21.23440000 -2.25098000
  -4.72542000 21.77565000 -6.68903000
  -4.83912000 20.24527000 -5.06885000
   7.37567000 13.72245000 -4.56441000
  -2.51311000  7.05704000 -2.25466000
  -3.44278000  7.60099000 -6.69083000
  -2.05502000  8.26007000 -5.07300000
  -2.52644000 22.15667000 -4.54764000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  109437
 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   374834. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      52262. kBytes
   fftplans  :      16845. kBytes
   grid      :      50577. kBytes
   one-center:        528. kBytes
   wavefun   :     224622. kBytes
 
     INWAV:  cpu time   15.7111: real time   15.7479
 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          919 (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    0.0097: real time    0.0119


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


    POTLOK:  cpu time    0.8355: real time    0.8369
    SETDIJ:  cpu time    0.0417: real time    0.0585
    TRIAL :  cpu time   40.3269: real time   40.3947
    CORREC:  cpu time    8.5357: real time    8.5391
    CHARGE:  cpu time    3.1537: real time    3.1540
    --------------------------------------------
      LOOP:  cpu time   52.9780: real time   53.0679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1181063E+04  ( 0.4726371E-09)
 number of electron     671.9999988 magnetization       3.9999999
 augmentation part       46.9848291 magnetization       2.7581407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       535.62949314
  Ewald energy   TEWEN  =     30588.10667978
  -Hartree energ DENC   =    -62809.37479680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1775.60237521
  PAW double counting   =     58663.04945299   -57952.26125540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7134.57167783
  atomic energy  EATOM  =     35152.75643128
  ---------------------------------------------------
  free energy    TOTEN  =     -1181.06329763 eV

  energy without entropy =    -1181.06329763  energy(sigma->0) =    -1181.06329763


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




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


    POTLOK:  cpu time    0.9021: real time    0.9023
    SETDIJ:  cpu time    0.0374: real time    0.0374
    TRIAL :  cpu time   40.4085: real time   40.4229
    CORREC:  cpu time   12.4133: real time   12.4208
    CHARGE:  cpu time    3.1113: real time    3.1297
    --------------------------------------------
      LOOP:  cpu time   56.8772: real time   56.9185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5136826E-08  (-0.1130446E-09)
 number of electron     671.9999988 magnetization       3.9999999
 augmentation part       46.9848289 magnetization       2.7581406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       535.62949314
  Ewald energy   TEWEN  =     30588.10667978
  -Hartree energ DENC   =    -62809.37574108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1775.60242042
  PAW double counting   =     58663.05200028   -57952.26385564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7134.57072582
  atomic energy  EATOM  =     35152.75643128
  ---------------------------------------------------
  free energy    TOTEN  =     -1181.06329764 eV

  energy without entropy =    -1181.06329764  energy(sigma->0) =    -1181.06329764


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


  average scaling for gradient   0.9635


 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 -42.4992       2 -42.4910       3 -42.5198       4 -42.4686       5 -42.4629
       6 -42.5127       7 -42.5044       8 -42.5224       9 -42.5055      10 -42.4897
      11 -42.4837      12 -42.4952      13 -42.4921      14 -42.4717      15 -42.5040
      16 -42.5101      17 -42.4635      18 -51.2266      19 -39.2613      20 -39.3236
      21 -39.2799      22 -39.2831      23 -39.3404      24 -39.2633      25 -39.2609
      26 -39.2785      27 -39.3148      28 -39.2821      29 -39.2345      30 -39.2779
      31 -39.2835      32 -39.2946      33 -39.2306      34 -39.2830      35 -39.2802
      36 -39.2620      37 -57.5265      38 -56.0458      39 -59.3167      40 -56.5343
      41 -57.6031      42 -56.1356      43 -57.5413      44 -56.0636      45 -59.3298
      46 -56.5518      47 -57.5455      48 -56.0689      49 -57.5857      50 -56.1412
      51 -59.3114      52 -56.6208      53 -57.5297      54 -56.0486      55 -59.3000
      56 -56.5300      57 -59.3435      58 -56.5774      59 -57.5206      60 -56.0436
      61 -59.3340      62 -56.5538      63 -59.3394      64 -56.5590      65 -57.5439
      66 -56.0644      67 -59.3472      68 -56.5843      69 -59.3048      70 -56.5344
      71 -57.5999      72 -56.1034      73 -59.3274      74 -56.5523      75 -59.2571
      76 -56.5970      77 -57.5444      78 -56.0674      79 -59.2386      80 -56.5012
      81 -59.3284      82 -56.5538      83 -57.4807      84 -56.0111      85 -59.3286
      86 -56.5514      87 -59.3216      88 -56.5391      89 -57.5409      90 -56.0623
      91 -57.5466      92 -56.0674      93 -59.3397      94 -56.5564      95 -57.5839
      96 -56.0858      97 -57.4909      98 -56.0084      99 -59.2790     100 -56.4934
     101 -57.5488     102 -56.0690     103 -57.5440     104 -56.0636     105 -59.3356
     106 -56.5534     107 -57.5226     108 -56.0462     109 -77.3134     110 -78.0727
     111 -77.7358     112 -77.7074     113 -77.3202     114 -78.0842     115 -77.7476
     116 -77.3234     117 -77.6521     118 -78.0978     119 -77.9188     120 -77.3149
     121 -78.0512     122 -77.7173     123 -78.0897     124 -77.7605     125 -77.3018
     126 -78.0877     127 -77.7540     128 -78.0937     129 -77.7567     130 -77.3291
     131 -78.0961     132 -77.7652     133 -78.0521     134 -77.7223     135 -77.3692
     136 -78.0811     137 -77.7474     138 -78.1335     139 -77.6959     140 -77.3225
     141 -78.1401     142 -77.6875     143 -78.0799     144 -77.7461     145 -77.2621
     146 -78.0798     147 -77.7479     148 -78.0754     149 -77.7409     150 -77.3210
     151 -77.3325     152 -78.0960     153 -77.7597     154 -77.3571     155 -77.2825
     156 -78.0365     157 -77.6987     158 -77.3349     159 -77.3307     160 -78.0897
     161 -77.7542     162 -77.3028
 
 
 
 E-fermi :  -1.0910     XC(G=0):  -4.4986     alpha+bet : -3.6432


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6395      1.00000
      2     -24.6354      1.00000
      3     -24.6270      1.00000
      4     -24.6252      1.00000
      5     -24.6226      1.00000
      6     -24.5910      1.00000
      7     -24.5000      1.00000
      8     -24.4980      1.00000
      9     -24.4964      1.00000
     10     -24.4945      1.00000
     11     -24.4939      1.00000
     12     -24.4872      1.00000
     13     -24.4844      1.00000
     14     -24.4814      1.00000
     15     -24.4780      1.00000
     16     -24.4607      1.00000
     17     -24.4560      1.00000
     18     -24.4414      1.00000
     19     -22.6867      1.00000
     20     -22.6289      1.00000
     21     -22.4971      1.00000
     22     -22.4900      1.00000
     23     -22.4689      1.00000
     24     -22.4680      1.00000
     25     -22.4579      1.00000
     26     -22.4509      1.00000
     27     -22.4504      1.00000
     28     -22.4390      1.00000
     29     -22.4379      1.00000
     30     -22.4186      1.00000
     31     -22.4152      1.00000
     32     -22.4115      1.00000
     33     -22.4050      1.00000
     34     -22.3988      1.00000
     35     -22.3897      1.00000
     36     -22.3685      1.00000
     37     -22.1595      1.00000
     38     -22.0955      1.00000
     39     -22.0946      1.00000
     40     -22.0928      1.00000
     41     -22.0912      1.00000
     42     -22.0894      1.00000
     43     -22.0890      1.00000
     44     -22.0763      1.00000
     45     -22.0732      1.00000
     46     -22.0720      1.00000
     47     -22.0696      1.00000
     48     -22.0666      1.00000
     49     -22.0663      1.00000
     50     -22.0653      1.00000
     51     -22.0638      1.00000
     52     -22.0434      1.00000
     53     -22.0413      1.00000
     54     -22.0228      1.00000
     55     -18.4065      1.00000
     56     -18.3857      1.00000
     57     -18.3470      1.00000
     58     -18.3328      1.00000
     59     -18.3262      1.00000
     60     -18.3154      1.00000
     61     -18.3118      1.00000
     62     -18.2961      1.00000
     63     -18.2675      1.00000
     64     -16.5693      1.00000
     65     -16.5490      1.00000
     66     -16.5288      1.00000
     67     -16.5153      1.00000
     68     -16.5083      1.00000
     69     -16.4982      1.00000
     70     -16.4957      1.00000
     71     -16.4797      1.00000
     72     -16.4511      1.00000
     73     -15.1746      1.00000
     74     -15.1307      1.00000
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    412       4.1319      0.00000
    413       4.1536      0.00000
    414       4.1725      0.00000
    415       4.1752      0.00000
    416       4.1803      0.00000
    417       4.1888      0.00000
    418       4.2027      0.00000
    419       4.2045      0.00000
    420       4.2620      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6396      1.00000
      2     -24.6355      1.00000
      3     -24.6252      1.00000
      4     -24.6226      1.00000
      5     -24.5942      1.00000
      6     -24.5910      1.00000
      7     -24.4999      1.00000
      8     -24.4971      1.00000
      9     -24.4954      1.00000
     10     -24.4939      1.00000
     11     -24.4872      1.00000
     12     -24.4844      1.00000
     13     -24.4814      1.00000
     14     -24.4780      1.00000
     15     -24.4654      1.00000
     16     -24.4560      1.00000
     17     -24.4421      1.00000
     18     -24.4289      1.00000
     19     -22.5861      1.00000
     20     -22.5449      1.00000
     21     -22.4913      1.00000
     22     -22.4862      1.00000
     23     -22.4683      1.00000
     24     -22.4677      1.00000
     25     -22.4558      1.00000
     26     -22.4507      1.00000
     27     -22.4502      1.00000
     28     -22.4388      1.00000
     29     -22.4377      1.00000
     30     -22.4186      1.00000
     31     -22.4150      1.00000
     32     -22.4110      1.00000
     33     -22.4050      1.00000
     34     -22.3965      1.00000
     35     -22.3897      1.00000
     36     -22.3635      1.00000
     37     -22.1194      1.00000
     38     -22.0948      1.00000
     39     -22.0929      1.00000
     40     -22.0910      1.00000
     41     -22.0901      1.00000
     42     -22.0893      1.00000
     43     -22.0888      1.00000
     44     -22.0733      1.00000
     45     -22.0720      1.00000
     46     -22.0696      1.00000
     47     -22.0665      1.00000
     48     -22.0661      1.00000
     49     -22.0641      1.00000
     50     -22.0448      1.00000
     51     -22.0425      1.00000
     52     -22.0413      1.00000
     53     -22.0358      1.00000
     54     -22.0159      1.00000
     55     -18.3943      1.00000
     56     -18.3746      1.00000
     57     -18.3464      1.00000
     58     -18.3328      1.00000
     59     -18.3256      1.00000
     60     -18.3153      1.00000
     61     -18.3118      1.00000
     62     -18.2961      1.00000
     63     -18.2663      1.00000
     64     -16.5625      1.00000
     65     -16.5439      1.00000
     66     -16.5281      1.00000
     67     -16.5153      1.00000
     68     -16.5077      1.00000
     69     -16.4980      1.00000
     70     -16.4957      1.00000
     71     -16.4797      1.00000
     72     -16.4476      1.00000
     73     -15.1579      1.00000
     74     -15.1174      1.00000
     75     -15.1026      1.00000
     76     -15.0816      1.00000
     77     -15.0630      1.00000
     78     -15.0528      1.00000
     79     -15.0296      1.00000
     80     -15.0137      1.00000
     81     -14.9957      1.00000
     82     -13.9939      1.00000
     83     -13.9767      1.00000
     84     -13.9624      1.00000
     85     -13.9552      1.00000
     86     -13.9544      1.00000
     87     -13.9525      1.00000
     88     -13.9357      1.00000
     89     -13.9314      1.00000
     90     -13.8947      1.00000
     91     -12.2176      1.00000
     92     -12.2050      1.00000
     93     -12.1757      1.00000
     94     -12.1724      1.00000
     95     -12.1599      1.00000
     96     -12.1504      1.00000
     97     -12.1424      1.00000
     98     -12.1275      1.00000
     99     -12.1058      1.00000
    100     -11.8808      1.00000
    101     -11.8691      1.00000
    102     -11.8615      1.00000
    103     -11.8567      1.00000
    104     -11.8346      1.00000
    105     -11.7453      1.00000
    106     -11.7432      1.00000
    107     -11.7294      1.00000
    108     -11.7221      1.00000
    109     -11.5983      1.00000
    110     -11.1942      1.00000
    111     -11.1860      1.00000
    112     -11.1789      1.00000
    113     -11.1728      1.00000
    114     -10.9242      1.00000
    115     -10.9103      1.00000
    116     -10.8295      1.00000
    117     -10.8285      1.00000
    118     -10.4590      1.00000
    119     -10.4511      1.00000
    120     -10.2904      1.00000
    121     -10.2695      1.00000
    122     -10.2588      1.00000
    123     -10.2550      1.00000
    124     -10.1901      1.00000
    125     -10.1822      1.00000
    126     -10.1512      1.00000
    127     -10.1406      1.00000
    128     -10.0734      1.00000
    129      -9.9340      1.00000
    130      -9.9072      1.00000
    131      -9.8821      1.00000
    132      -9.8519      1.00000
    133      -9.8421      1.00000
    134      -9.8344      1.00000
    135      -9.8187      1.00000
    136      -9.6538      1.00000
    137      -9.6329      1.00000
    138      -9.6230      1.00000
    139      -9.6126      1.00000
    140      -9.6057      1.00000
    141      -9.6045      1.00000
    142      -9.5854      1.00000
    143      -9.5139      1.00000
    144      -9.5059      1.00000
    145      -9.3916      1.00000
    146      -9.3758      1.00000
    147      -9.2916      1.00000
    148      -9.2807      1.00000
    149      -9.2780      1.00000
    150      -9.2701      1.00000
    151      -9.2412      1.00000
    152      -9.2374      1.00000
    153      -9.1931      1.00000
    154      -9.0166      1.00000
    155      -9.0033      1.00000
    156      -8.9514      1.00000
    157      -8.9454      1.00000
    158      -8.8727      1.00000
    159      -8.8457      1.00000
    160      -8.8337      1.00000
    161      -8.8264      1.00000
    162      -8.8147      1.00000
    163      -8.7955      1.00000
    164      -8.7855      1.00000
    165      -8.7725      1.00000
    166      -8.7711      1.00000
    167      -8.7645      1.00000
    168      -8.7534      1.00000
    169      -8.7260      1.00000
    170      -8.7251      1.00000
    171      -8.7151      1.00000
    172      -8.6890      1.00000
    173      -8.6732      1.00000
    174      -8.5668      1.00000
    175      -8.5567      1.00000
    176      -8.5514      1.00000
    177      -8.5395      1.00000
    178      -8.5345      1.00000
    179      -8.5281      1.00000
    180      -8.4224      1.00000
    181      -8.4071      1.00000
    182      -8.3787      1.00000
    183      -8.3411      1.00000
    184      -8.3347      1.00000
    185      -8.2796      1.00000
    186      -8.2670      1.00000
    187      -8.2554      1.00000
    188      -8.2512      1.00000
    189      -8.2001      1.00000
    190      -7.6702      1.00000
    191      -7.6315      1.00000
    192      -7.6162      1.00000
    193      -7.6065      1.00000
    194      -7.5947      1.00000
    195      -7.5855      1.00000
    196      -7.5786      1.00000
    197      -7.5683      1.00000
    198      -7.5302      1.00000
    199      -7.4979      1.00000
    200      -7.4886      1.00000
    201      -7.4614      1.00000
    202      -7.4502      1.00000
    203      -7.4450      1.00000
    204      -7.4377      1.00000
    205      -7.4278      1.00000
    206      -7.4218      1.00000
    207      -7.3998      1.00000
    208      -7.3701      1.00000
    209      -7.3626      1.00000
    210      -7.3222      1.00000
    211      -7.3054      1.00000
    212      -7.2990      1.00000
    213      -7.2890      1.00000
    214      -7.2858      1.00000
    215      -7.2703      1.00000
    216      -7.2442      1.00000
    217      -7.0517      1.00000
    218      -6.9825      1.00000
    219      -6.9584      1.00000
    220      -6.9486      1.00000
    221      -6.9141      1.00000
    222      -6.9099      1.00000
    223      -6.8935      1.00000
    224      -6.8753      1.00000
    225      -6.8242      1.00000
    226      -6.5577      1.00000
    227      -6.5326      1.00000
    228      -6.4985      1.00000
    229      -6.4874      1.00000
    230      -6.4847      1.00000
    231      -6.4791      1.00000
    232      -6.4711      1.00000
    233      -6.4627      1.00000
    234      -6.4398      1.00000
    235      -5.9396      1.00000
    236      -5.8573      1.00000
    237      -5.8376      1.00000
    238      -5.8319      1.00000
    239      -5.8197      1.00000
    240      -5.7121      1.00000
    241      -5.6985      1.00000
    242      -5.6612      1.00000
    243      -5.6526      1.00000
    244      -5.5844      1.00000
    245      -5.5464      1.00000
    246      -5.5265      1.00000
    247      -5.5121      1.00000
    248      -5.5010      1.00000
    249      -5.4988      1.00000
    250      -5.4956      1.00000
    251      -5.4749      1.00000
    252      -5.4734      1.00000
    253      -5.3219      1.00000
    254      -5.3152      1.00000
    255      -5.2916      1.00000
    256      -5.2858      1.00000
    257      -5.2157      1.00000
    258      -5.2151      1.00000
    259      -5.2092      1.00000
    260      -5.2068      1.00000
    261      -5.1146      1.00000
    262      -5.0978      1.00000
    263      -5.0749      1.00000
    264      -5.0697      1.00000
    265      -4.8973      1.00000
    266      -4.8081      1.00000
    267      -4.7822      1.00000
    268      -4.7688      1.00000
    269      -4.7653      1.00000
    270      -4.7540      1.00000
    271      -4.7385      1.00000
    272      -4.7306      1.00000
    273      -4.7020      1.00000
    274      -4.6916      1.00000
    275      -4.6790      1.00000
    276      -4.6711      1.00000
    277      -4.6623      1.00000
    278      -4.6511      1.00000
    279      -4.6202      1.00000
    280      -4.5208      1.00000
    281      -4.4977      1.00000
    282      -4.4793      1.00000
    283      -4.4495      1.00000
    284      -4.4357      1.00000
    285      -4.4325      1.00000
    286      -4.4215      1.00000
    287      -4.4177      1.00000
    288      -4.4159      1.00000
    289      -4.3991      1.00000
    290      -4.3858      1.00000
    291      -4.3595      1.00000
    292      -4.3374      1.00000
    293      -4.3321      1.00000
    294      -4.3301      1.00000
    295      -4.3159      1.00000
    296      -4.3132      1.00000
    297      -4.2529      1.00000
    298      -4.1880      1.00000
    299      -4.0075      1.00000
    300      -3.9751      1.00000
    301      -3.9667      1.00000
    302      -3.9576      1.00000
    303      -3.9460      1.00000
    304      -3.9338      1.00000
    305      -3.9314      1.00000
    306      -3.9296      1.00000
    307      -3.9202      1.00000
    308      -3.9065      1.00000
    309      -3.8982      1.00000
    310      -3.8616      1.00000
    311      -3.8593      1.00000
    312      -3.8359      1.00000
    313      -3.8336      1.00000
    314      -3.8224      1.00000
    315      -3.7754      1.00000
    316      -3.7429      1.00000
    317      -3.6749      1.00000
    318      -3.6639      1.00000
    319      -3.6520      1.00000
    320      -3.6094      1.00000
    321      -3.6011      1.00000
    322      -3.5804      1.00000
    323      -3.5738      1.00000
    324      -3.5378      1.00000
    325      -2.5260      1.00000
    326      -2.4675      1.00000
    327      -2.4122      1.00000
    328      -2.3996      1.00000
    329      -2.3617      1.00000
    330      -2.3572      1.00000
    331      -2.3367      1.00000
    332      -2.3190      1.00000
    333      -2.2667      1.00000
    334      -1.2391      1.00000
    335      -0.6239      0.00000
    336      -0.3925      0.00000
    337      -0.1889      0.00000
    338      -0.1794      0.00000
    339      -0.1789      0.00000
    340      -0.1706      0.00000
    341      -0.1596      0.00000
    342      -0.1530      0.00000
    343      -0.1421      0.00000
    344      -0.1380      0.00000
    345      -0.0696      0.00000
    346       0.2147      0.00000
    347       0.8657      0.00000
    348       1.5113      0.00000
    349       1.5196      0.00000
    350       1.5238      0.00000
    351       1.5298      0.00000
    352       1.5378      0.00000
    353       1.5474      0.00000
    354       1.5499      0.00000
    355       1.5745      0.00000
    356       1.5938      0.00000
    357       1.6277      0.00000
    358       1.7048      0.00000
    359       1.7149      0.00000
    360       1.7268      0.00000
    361       1.7968      0.00000
    362       1.8032      0.00000
    363       1.8125      0.00000
    364       1.8185      0.00000
    365       1.8311      0.00000
    366       1.8412      0.00000
    367       1.8566      0.00000
    368       1.8579      0.00000
    369       1.8652      0.00000
    370       1.8873      0.00000
    371       2.0373      0.00000
    372       2.1510      0.00000
    373       2.1674      0.00000
    374       2.4159      0.00000
    375       2.4170      0.00000
    376       2.4393      0.00000
    377       2.4492      0.00000
    378       2.5044      0.00000
    379       2.5086      0.00000
    380       2.5232      0.00000
    381       2.5989      0.00000
    382       2.8416      0.00000
    383       2.8862      0.00000
    384       3.3052      0.00000
    385       3.3107      0.00000
    386       3.3435      0.00000
    387       3.3797      0.00000
    388       3.3867      0.00000
    389       3.5257      0.00000
    390       3.5286      0.00000
    391       3.5326      0.00000
    392       3.5397      0.00000
    393       3.5654      0.00000
    394       3.5708      0.00000
    395       3.6753      0.00000
    396       3.7956      0.00000
    397       3.7995      0.00000
    398       3.8047      0.00000
    399       3.8119      0.00000
    400       3.8207      0.00000
    401       3.8325      0.00000
    402       3.8641      0.00000
    403       3.8979      0.00000
    404       4.1202      0.00000
    405       4.1216      0.00000
    406       4.1320      0.00000
    407       4.1387      0.00000
    408       4.1484      0.00000
    409       4.1664      0.00000
    410       4.1817      0.00000
    411       4.1967      0.00000
    412       4.2047      0.00000
    413       4.2107      0.00000
    414       4.2892      0.00000
    415       4.2965      0.00000
    416       4.3067      0.00000
    417       4.3111      0.00000
    418       4.3930      0.00000
    419       4.4069      0.00000
    420       4.5741      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6217      1.00000
      2     -24.6175      1.00000
      3     -24.6074      1.00000
      4     -24.6048      1.00000
      5     -24.5777      1.00000
      6     -24.5734      1.00000
      7     -24.5328      1.00000
      8     -24.5288      1.00000
      9     -24.5190      1.00000
     10     -24.5160      1.00000
     11     -24.4845      1.00000
     12     -24.4829      1.00000
     13     -24.4771      1.00000
     14     -24.4732      1.00000
     15     -24.4632      1.00000
     16     -24.4600      1.00000
     17     -24.4272      1.00000
     18     -24.4231      1.00000
     19     -22.6069      1.00000
     20     -22.5591      1.00000
     21     -22.5158      1.00000
     22     -22.5097      1.00000
     23     -22.5008      1.00000
     24     -22.4957      1.00000
     25     -22.4855      1.00000
     26     -22.4799      1.00000
     27     -22.4779      1.00000
     28     -22.4697      1.00000
     29     -22.4562      1.00000
     30     -22.4480      1.00000
     31     -22.4278      1.00000
     32     -22.4159      1.00000
     33     -22.3970      1.00000
     34     -22.3950      1.00000
     35     -22.3883      1.00000
     36     -22.3638      1.00000
     37     -22.1088      1.00000
     38     -22.0794      1.00000
     39     -22.0779      1.00000
     40     -22.0759      1.00000
     41     -22.0746      1.00000
     42     -22.0736      1.00000
     43     -22.0717      1.00000
     44     -22.0583      1.00000
     45     -22.0566      1.00000
     46     -22.0524      1.00000
     47     -22.0505      1.00000
     48     -22.0485      1.00000
     49     -22.0456      1.00000
     50     -22.0301      1.00000
     51     -22.0289      1.00000
     52     -22.0239      1.00000
     53     -22.0185      1.00000
     54     -21.9980      1.00000
     55     -18.3864      1.00000
     56     -18.3712      1.00000
     57     -18.3372      1.00000
     58     -18.3268      1.00000
     59     -18.3227      1.00000
     60     -18.3122      1.00000
     61     -18.3092      1.00000
     62     -18.2958      1.00000
     63     -18.2637      1.00000
     64     -16.5533      1.00000
     65     -16.5393      1.00000
     66     -16.5198      1.00000
     67     -16.5095      1.00000
     68     -16.5053      1.00000
     69     -16.4952      1.00000
     70     -16.4922      1.00000
     71     -16.4787      1.00000
     72     -16.4451      1.00000
     73     -15.1580      1.00000
     74     -15.1219      1.00000
     75     -15.1046      1.00000
     76     -15.0821      1.00000
     77     -15.0709      1.00000
     78     -15.0607      1.00000
     79     -15.0453      1.00000
     80     -15.0275      1.00000
     81     -15.0051      1.00000
     82     -13.9864      1.00000
     83     -13.9672      1.00000
     84     -13.9615      1.00000
     85     -13.9505      1.00000
     86     -13.9408      1.00000
     87     -13.9296      1.00000
     88     -13.9235      1.00000
     89     -13.9090      1.00000
     90     -13.8772      1.00000
     91     -12.2565      1.00000
     92     -12.2169      1.00000
     93     -12.2035      1.00000
     94     -12.1825      1.00000
     95     -12.1757      1.00000
     96     -12.1633      1.00000
     97     -12.1456      1.00000
     98     -12.1272      1.00000
     99     -12.1056      1.00000
    100     -11.9041      1.00000
    101     -11.8947      1.00000
    102     -11.8830      1.00000
    103     -11.8658      1.00000
    104     -11.8352      1.00000
    105     -11.8230      1.00000
    106     -11.7940      1.00000
    107     -11.7841      1.00000
    108     -11.6813      1.00000
    109     -11.5002      1.00000
    110     -11.3184      1.00000
    111     -11.3101      1.00000
    112     -11.1284      1.00000
    113     -11.1203      1.00000
    114     -11.0155      1.00000
    115     -10.9702      1.00000
    116     -10.9599      1.00000
    117     -10.7462      1.00000
    118     -10.4312      1.00000
    119     -10.4102      1.00000
    120     -10.2989      1.00000
    121     -10.2832      1.00000
    122     -10.2381      1.00000
    123     -10.2296      1.00000
    124     -10.2105      1.00000
    125     -10.2008      1.00000
    126     -10.1774      1.00000
    127     -10.0543      1.00000
    128     -10.0387      1.00000
    129     -10.0294      1.00000
    130      -9.9269      1.00000
    131      -9.8828      1.00000
    132      -9.8679      1.00000
    133      -9.8638      1.00000
    134      -9.8549      1.00000
    135      -9.8172      1.00000
    136      -9.6586      1.00000
    137      -9.6357      1.00000
    138      -9.6265      1.00000
    139      -9.6228      1.00000
    140      -9.6089      1.00000
    141      -9.5936      1.00000
    142      -9.5901      1.00000
    143      -9.5699      1.00000
    144      -9.5540      1.00000
    145      -9.3147      1.00000
    146      -9.3085      1.00000
    147      -9.2749      1.00000
    148      -9.2632      1.00000
    149      -9.2590      1.00000
    150      -9.2496      1.00000
    151      -9.2429      1.00000
    152      -9.2308      1.00000
    153      -9.1604      1.00000
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    320      -3.6960      1.00000
    321      -3.6907      1.00000
    322      -3.6794      1.00000
    323      -3.6731      1.00000
    324      -3.6526      1.00000
    325      -2.4815      1.00000
    326      -2.4479      1.00000
    327      -2.3581      1.00000
    328      -2.3516      1.00000
    329      -2.3479      1.00000
    330      -2.3410      1.00000
    331      -2.3327      1.00000
    332      -2.3240      1.00000
    333      -2.2976      1.00000
    334      -1.2267      1.00000
    335      -0.6265      0.00000
    336      -0.5706      0.00000
    337      -0.2960      0.00000
    338      -0.2596      0.00000
    339      -0.2500      0.00000
    340      -0.2339      0.00000
    341      -0.2257      0.00000
    342      -0.2033      0.00000
    343      -0.1869      0.00000
    344      -0.1465      0.00000
    345      -0.0465      0.00000
    346       0.2144      0.00000
    347       0.8223      0.00000
    348       1.5423      0.00000
    349       1.5758      0.00000
    350       1.5793      0.00000
    351       1.5921      0.00000
    352       1.6035      0.00000
    353       1.6148      0.00000
    354       1.6400      0.00000
    355       1.6466      0.00000
    356       1.6782      0.00000
    357       1.8849      0.00000
    358       1.8937      0.00000
    359       1.9131      0.00000
    360       1.9225      0.00000
    361       1.9282      0.00000
    362       1.9408      0.00000
    363       1.9534      0.00000
    364       1.9674      0.00000
    365       1.9922      0.00000
    366       2.1116      0.00000
    367       2.1193      0.00000
    368       2.1891      0.00000
    369       2.1978      0.00000
    370       2.2534      0.00000
    371       2.2559      0.00000
    372       2.2787      0.00000
    373       2.3071      0.00000
    374       2.3895      0.00000
    375       2.4220      0.00000
    376       2.4874      0.00000
    377       2.5747      0.00000
    378       2.7308      0.00000
    379       2.9354      0.00000
    380       2.9441      0.00000
    381       2.9579      0.00000
    382       2.9748      0.00000
    383       2.9786      0.00000
    384       3.0296      0.00000
    385       3.1227      0.00000
    386       3.1236      0.00000
    387       3.1531      0.00000
    388       3.2814      0.00000
    389       3.2839      0.00000
    390       3.2914      0.00000
    391       3.2950      0.00000
    392       3.3548      0.00000
    393       3.4710      0.00000
    394       3.5526      0.00000
    395       3.5582      0.00000
    396       3.5631      0.00000
    397       3.5671      0.00000
    398       3.5702      0.00000
    399       3.5794      0.00000
    400       3.6048      0.00000
    401       3.6182      0.00000
    402       3.6954      0.00000
    403       3.7020      0.00000
    404       3.7123      0.00000
    405       3.7162      0.00000
    406       3.7463      0.00000
    407       3.7576      0.00000
    408       3.7800      0.00000
    409       3.8570      0.00000
    410       3.8646      0.00000
    411       4.1313      0.00000
    412       4.1334      0.00000
    413       4.1741      0.00000
    414       4.1768      0.00000
    415       4.1794      0.00000
    416       4.1906      0.00000
    417       4.1963      0.00000
    418       4.2063      0.00000
    419       4.2111      0.00000
    420       4.2739      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  -0.001  -0.001   0.003  -0.002  -0.003   0.009
  9.728  31.155  -0.004  -0.006   0.016  -0.009  -0.012   0.033
 -0.001  -0.004   6.867   0.000   0.001  10.325  -0.000   0.001
 -0.001  -0.006   0.000   6.873  -0.002  -0.000  10.335  -0.005
  0.003   0.016   0.001  -0.002   6.876   0.001  -0.005  10.341
 -0.002  -0.009  10.325  -0.000   0.001  14.582  -0.000   0.003
 -0.003  -0.012  -0.000  10.335  -0.005  -0.000  14.598  -0.009
  0.009   0.033   0.001  -0.005  10.341   0.003  -0.009  14.609
  0.001   0.002   0.010   0.000  -0.003   0.011   0.000  -0.003
 -0.000  -0.001  -0.003  -0.001   0.000  -0.004  -0.001   0.000
  0.000   0.001   0.003  -0.003  -0.007   0.003  -0.003  -0.008
 -0.003  -0.008   0.000   0.009  -0.006   0.000   0.010  -0.007
  0.004   0.011   0.003  -0.001   0.011   0.004  -0.001   0.013
 pseudopotential strength for first ion, spin component:           2
  3.016   9.728  -0.001  -0.001   0.003  -0.002  -0.003   0.009
  9.728  31.155  -0.004  -0.006   0.016  -0.009  -0.012   0.033
 -0.001  -0.004   6.867   0.000   0.001  10.325  -0.000   0.001
 -0.001  -0.006   0.000   6.873  -0.002  -0.000  10.335  -0.005
  0.003   0.016   0.001  -0.002   6.876   0.001  -0.005  10.341
 -0.002  -0.009  10.325  -0.000   0.001  14.582  -0.000   0.003
 -0.003  -0.012  -0.000  10.335  -0.005  -0.000  14.598  -0.009
  0.009   0.033   0.001  -0.005  10.341   0.003  -0.009  14.609
  0.001   0.002   0.010   0.000  -0.003   0.011   0.000  -0.003
 -0.000  -0.001  -0.003  -0.001   0.000  -0.004  -0.001   0.000
  0.000   0.001   0.003  -0.003  -0.007   0.003  -0.003  -0.008
 -0.003  -0.008   0.000   0.009  -0.006   0.000   0.010  -0.007
  0.004   0.011   0.003  -0.001   0.011   0.004  -0.001   0.013
 total augmentation occupancy for first ion, spin component:           1
  0.954  -0.044   0.011   0.020  -0.048  -0.002  -0.002   0.008  -0.012   0.011   0.013   0.030  -0.037
 -0.044   0.002  -0.001  -0.001   0.003   0.000   0.000  -0.000   0.001  -0.001  -0.001  -0.001   0.001
  0.011  -0.001   0.127   0.005  -0.006  -0.014  -0.001   0.001   0.003  -0.000  -0.013  -0.007  -0.008
  0.020  -0.001   0.005   0.117   0.019  -0.001  -0.013  -0.002  -0.006  -0.010  -0.010  -0.004   0.010
 -0.048   0.003  -0.006   0.019   0.082   0.001  -0.002  -0.009   0.006  -0.006   0.012   0.021  -0.027
 -0.002   0.000  -0.014  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001
 -0.002   0.000  -0.001  -0.013  -0.002   0.000   0.001   0.000   0.001   0.001   0.001   0.001  -0.001
  0.008  -0.000   0.001  -0.002  -0.009  -0.000   0.000   0.001  -0.001   0.001  -0.001  -0.002   0.003
 -0.012   0.001   0.003  -0.006   0.006  -0.000   0.001  -0.001   0.016   0.015  -0.002  -0.000  -0.006
  0.011  -0.001  -0.000  -0.010  -0.006  -0.000   0.001   0.001   0.015   0.049  -0.008  -0.007  -0.008
  0.013  -0.001  -0.013  -0.010   0.012   0.001   0.001  -0.001  -0.002  -0.008   0.017   0.007  -0.002
  0.030  -0.001  -0.007  -0.004   0.021   0.001   0.001  -0.002  -0.000  -0.007   0.007   0.018  -0.009
 -0.037   0.001  -0.008   0.010  -0.027   0.001  -0.001   0.003  -0.006  -0.008  -0.002  -0.009   0.029
 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   0.161   0.070   0.370
  2        0.139   0.161   0.070   0.371
  3        0.139   0.161   0.070   0.370
  4        0.139   0.161   0.070   0.371
  5        0.139   0.161   0.070   0.371
  6        0.139   0.161   0.070   0.371
  7        0.139   0.161   0.070   0.371
  8        0.139   0.161   0.070   0.370
  9        0.139   0.161   0.070   0.370
 10        0.139   0.161   0.070   0.371
 11        0.138   0.160   0.070   0.369
 12        0.139   0.161   0.070   0.371
 13        0.139   0.161   0.070   0.371
 14        0.138   0.160   0.071   0.369
 15        0.139   0.161   0.071   0.371
 16        0.139   0.161   0.070   0.371
 17        0.139   0.161   0.070   0.371
 18        0.292   0.361   6.084   6.737
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.638   0.048   0.000   0.686
 26        0.638   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.686
 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        0.849   1.717   0.000   2.566
 38        0.873   1.781   0.000   2.654
 39        0.861   1.688   0.000   2.549
 40        0.860   1.776   0.000   2.637
 41        0.849   1.718   0.000   2.568
 42        0.873   1.780   0.000   2.653
 43        0.849   1.717   0.000   2.566
 44        0.873   1.781   0.000   2.654
 45        0.861   1.688   0.000   2.549
 46        0.860   1.776   0.000   2.636
 47        0.849   1.717   0.000   2.566
 48        0.873   1.781   0.000   2.653
 49        0.850   1.719   0.000   2.568
 50        0.873   1.780   0.000   2.653
 51        0.861   1.692   0.000   2.553
 52        0.861   1.776   0.000   2.637
 53        0.849   1.716   0.000   2.566
 54        0.873   1.781   0.000   2.653
 55        0.861   1.688   0.000   2.549
 56        0.860   1.776   0.000   2.636
 57        0.861   1.688   0.000   2.549
 58        0.860   1.777   0.000   2.637
 59        0.849   1.717   0.000   2.567
 60        0.873   1.781   0.000   2.654
 61        0.861   1.688   0.000   2.549
 62        0.860   1.776   0.000   2.636
 63        0.861   1.688   0.000   2.549
 64        0.860   1.776   0.000   2.636
 65        0.849   1.717   0.000   2.566
 66        0.873   1.781   0.000   2.654
 67        0.861   1.688   0.000   2.549
 68        0.860   1.777   0.000   2.637
 69        0.861   1.688   0.000   2.549
 70        0.860   1.776   0.000   2.636
 71        0.850   1.716   0.000   2.566
 72        0.873   1.782   0.000   2.655
 73        0.861   1.688   0.000   2.550
 74        0.860   1.776   0.000   2.636
 75        0.861   1.692   0.000   2.553
 76        0.860   1.777   0.000   2.638
 77        0.849   1.717   0.000   2.566
 78        0.873   1.781   0.000   2.654
 79        0.861   1.691   0.000   2.552
 80        0.860   1.775   0.000   2.635
 81        0.861   1.688   0.000   2.549
 82        0.860   1.776   0.000   2.636
 83        0.849   1.717   0.000   2.566
 84        0.873   1.780   0.000   2.653
 85        0.861   1.688   0.000   2.549
 86        0.860   1.776   0.000   2.636
 87        0.861   1.688   0.000   2.549
 88        0.860   1.776   0.000   2.636
 89        0.849   1.717   0.000   2.567
 90        0.873   1.781   0.000   2.654
 91        0.849   1.717   0.000   2.566
 92        0.873   1.781   0.000   2.654
 93        0.861   1.688   0.000   2.549
 94        0.860   1.776   0.000   2.636
 95        0.850   1.717   0.000   2.567
 96        0.873   1.782   0.000   2.655
 97        0.849   1.717   0.000   2.566
 98        0.873   1.781   0.000   2.654
 99        0.861   1.688   0.000   2.549
100        0.860   1.777   0.000   2.636
101        0.849   1.717   0.000   2.566
102        0.873   1.781   0.000   2.654
103        0.849   1.717   0.000   2.567
104        0.873   1.781   0.000   2.654
105        0.861   1.688   0.000   2.549
106        0.860   1.777   0.000   2.637
107        0.850   1.717   0.000   2.567
108        0.873   1.781   0.000   2.654
109        1.546   3.613   0.000   5.159
110        1.563   3.640   0.000   5.203
111        1.569   3.593   0.000   5.161
112        1.548   3.585   0.000   5.133
113        1.546   3.613   0.000   5.159
114        1.563   3.640   0.000   5.203
115        1.569   3.593   0.000   5.162
116        1.546   3.612   0.000   5.158
117        1.548   3.584   0.000   5.132
118        1.563   3.637   0.000   5.200
119        1.570   3.566   0.000   5.136
120        1.546   3.613   0.000   5.159
121        1.563   3.639   0.000   5.202
122        1.569   3.592   0.000   5.161
123        1.563   3.639   0.000   5.202
124        1.569   3.592   0.000   5.161
125        1.546   3.614   0.000   5.160
126        1.563   3.640   0.000   5.203
127        1.569   3.593   0.000   5.162
128        1.563   3.640   0.000   5.203
129        1.569   3.592   0.000   5.161
130        1.546   3.613   0.000   5.159
131        1.563   3.639   0.000   5.202
132        1.569   3.593   0.000   5.161
133        1.563   3.639   0.000   5.202
134        1.569   3.592   0.000   5.161
135        1.546   3.613   0.000   5.159
136        1.563   3.640   0.000   5.203
137        1.569   3.593   0.000   5.162
138        1.564   3.619   0.000   5.183
139        1.569   3.591   0.000   5.159
140        1.546   3.612   0.000   5.158
141        1.565   3.615   0.000   5.180
142        1.569   3.594   0.000   5.163
143        1.563   3.640   0.000   5.203
144        1.569   3.593   0.000   5.162
145        1.546   3.612   0.000   5.158
146        1.563   3.640   0.000   5.203
147        1.569   3.593   0.000   5.162
148        1.563   3.639   0.000   5.202
149        1.569   3.592   0.000   5.161
150        1.546   3.614   0.000   5.160
151        1.546   3.613   0.000   5.159
152        1.563   3.640   0.000   5.203
153        1.569   3.593   0.000   5.162
154        1.546   3.614   0.000   5.160
155        1.546   3.613   0.000   5.159
156        1.563   3.640   0.000   5.203
157        1.569   3.593   0.000   5.161
158        1.546   3.613   0.000   5.159
159        1.546   3.613   0.000   5.159
160        1.563   3.640   0.000   5.203
161        1.569   3.593   0.000   5.162
162        1.546   3.614   0.000   5.160
------------------------------------------------
tot      160.333 324.371   7.281 491.984
 


 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        0.027   0.027   3.468   3.521
 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        0.001   0.001   0.000   0.001
 42        0.001   0.005   0.000   0.006
 43       -0.000  -0.000   0.000  -0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47       -0.000  -0.000   0.000  -0.000
 48        0.000   0.000   0.000   0.000
 49        0.001  -0.001   0.000  -0.000
 50        0.001   0.006   0.000   0.007
 51        0.000   0.000   0.000   0.001
 52        0.001   0.008   0.000   0.009
 53        0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.001   0.000  -0.001
 59        0.000   0.000   0.000   0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64        0.000  -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  -0.003   0.000  -0.003
 69        0.000   0.000   0.000   0.000
 70        0.000  -0.000   0.000   0.000
 71        0.000   0.006   0.000   0.006
 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        0.001  -0.002   0.000  -0.001
 76        0.001   0.003   0.000   0.004
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.002   0.000  -0.003
 80        0.001   0.003   0.000   0.004
 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   0.003   0.000   0.003
 96        0.000  -0.000   0.000  -0.000
 97        0.000   0.001   0.000   0.001
 98        0.000  -0.001   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        0.006   0.064   0.000   0.070
113       -0.000  -0.000   0.000  -0.000
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        0.005   0.051   0.000   0.056
118        0.000   0.004   0.000   0.004
119        0.004   0.038   0.000   0.042
120        0.000   0.000   0.000   0.000
121       -0.000  -0.000   0.000  -0.000
122        0.000   0.000   0.000   0.000
123        0.000  -0.000   0.000  -0.000
124       -0.000  -0.000   0.000  -0.000
125       -0.000  -0.000   0.000  -0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131       -0.000  -0.001   0.000  -0.001
132       -0.000  -0.001   0.000  -0.001
133        0.000   0.000   0.000   0.000
134       -0.000   0.000   0.000   0.000
135        0.000   0.003   0.000   0.003
136        0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.006   0.031   0.000   0.037
139        0.000   0.004   0.000   0.004
140       -0.000  -0.000   0.000  -0.000
141        0.006   0.043   0.000   0.049
142        0.000  -0.001   0.000  -0.001
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.001   0.000   0.001
146       -0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.002   0.000   0.002
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.000   0.000  -0.000
158       -0.000  -0.000   0.000  -0.000
159        0.000  -0.000   0.000  -0.000
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot        0.062   0.287   3.468   3.817
 
    FORLOC:  cpu time    0.3497: real time    0.3499
    FORNL :  cpu time   55.6732: real time   55.6915
    STRESS:  cpu time   64.7695: real time   64.8260
    FORCOR:  cpu time    0.9669: real time    0.9676
    OFIELD:  cpu time    0.0029: real time    0.0042

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

         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)  -12.37592

 E6    (eV) :    -8.3457
 E8    (eV) :    -4.0303
 % E8        : 32.57
    FORVDW:  cpu time    1.4949: real time    1.6679

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   535.62949   535.62949   535.62949
  Ewald   -8167.80772 -9015.97366 47771.68415  -299.16695   -55.16886   -35.43618
  Hartree  4784.02768  3987.51265 54037.83534  -263.17139   -33.44011   -43.38557
  E(xc)   -2910.18646 -2910.91556 -2890.34099    -0.39927    -0.17431     0.13155
  Local   -5197.58541 -3555.06472************   558.26700    86.74507    81.97189
  n-local -1528.51550 -1531.24386 -1583.68263    -1.93502    -0.54724     0.82868
  augment   377.19860   380.01341   385.07283     1.94894     0.57905    -1.25456
  Kinetic 12112.42518 12115.29497 11826.39537     4.39504     2.05292    -2.90191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.94683    -4.98063    -7.68653     0.04638    -0.10565     0.03532
  -------------------------------------------------------------------------------------
  Total       0.23903     0.27208    -0.39085    -0.01527    -0.05913    -0.01077
  in kB       0.09416     0.10717    -0.15396    -0.00601    -0.02329    -0.00424
  external pressure =        0.02 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
     0.005267993 -0.003131738 -6.889801391    -0.000110067  0.000065314 -0.145142179
   -26.103852930 -0.008511719  0.019791672    -0.038315764  0.022121044 -0.000039352
    13.059295552 22.619949910  0.000275704    -0.000014433  0.044217096 -0.000020110

  length of vectors
     6.889804117 26.103861821 26.119099033     0.145142235  0.044242964  0.044217103


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.785E+02 0.249E+02 0.629E+01   0.769E+02 -.245E+02 -.572E+01   0.190E+01 -.479E+00 -.681E+00
   0.174E+02 -.796E+02 0.624E+01   -.170E+02 0.781E+02 -.568E+01   -.492E+00 0.190E+01 -.667E+00
   -.557E+02 -.566E+02 -.653E+01   0.546E+02 0.555E+02 0.594E+01   0.140E+01 0.137E+01 0.709E+00
   -.610E+02 -.564E+02 -.625E+01   0.599E+02 0.553E+02 0.568E+01   0.138E+01 0.143E+01 0.680E+00
   0.776E+02 -.265E+02 -.639E+01   -.761E+02 0.261E+02 0.581E+01   -.189E+01 0.500E+00 0.695E+00
   0.755E+02 -.216E+02 -.612E+01   -.739E+02 0.212E+02 0.554E+01   -.191E+01 0.550E+00 0.686E+00
   -.187E+02 0.827E+02 -.640E+01   0.183E+02 -.812E+02 0.583E+01   0.496E+00 -.189E+01 0.681E+00
   -.131E+02 0.799E+02 -.627E+01   0.127E+02 -.784E+02 0.570E+01   0.546E+00 -.188E+01 0.679E+00
   0.605E+02 0.550E+02 0.608E+01   -.595E+02 -.539E+02 -.552E+01   -.138E+01 -.139E+01 -.662E+00
   0.601E+02 0.550E+02 0.619E+01   -.590E+02 -.538E+02 -.562E+01   -.140E+01 -.139E+01 -.674E+00
   -.892E+02 0.236E+02 -.370E+01   0.878E+02 -.229E+02 0.428E+01   0.173E+01 -.813E+00 -.713E+00
   -.773E+02 0.253E+02 0.634E+01   0.758E+02 -.249E+02 -.576E+01   0.188E+01 -.523E+00 -.690E+00
   0.169E+02 -.797E+02 0.657E+01   -.165E+02 0.782E+02 -.597E+01   -.488E+00 0.190E+01 -.703E+00
   0.124E+02 -.929E+02 0.162E+02   -.117E+02 0.915E+02 -.156E+02   -.760E+00 0.173E+01 -.678E+00
   -.631E+02 -.519E+02 -.634E+01   0.620E+02 0.508E+02 0.577E+01   0.138E+01 0.139E+01 0.677E+00
   0.815E+02 -.252E+02 -.628E+01   -.800E+02 0.248E+02 0.570E+01   -.190E+01 0.477E+00 0.681E+00
   -.198E+02 0.779E+02 -.657E+01   0.194E+02 -.764E+02 0.598E+01   0.557E+00 -.188E+01 0.699E+00
   0.241E+03 0.229E+03 0.253E+02   -.240E+03 -.227E+03 -.244E+02   -.176E+01 -.151E+01 -.908E+00
   0.376E+02 0.140E+02 -.541E+02   -.392E+02 -.143E+02 0.597E+02   0.160E+01 0.232E+00 -.568E+01
   0.352E+02 0.192E+02 -.544E+02   -.368E+02 -.195E+02 0.600E+02   0.165E+01 0.207E+00 -.568E+01
   -.313E+02 0.258E+02 -.540E+02   0.323E+02 -.271E+02 0.596E+02   -.991E+00 0.128E+01 -.568E+01
   -.310E+02 0.259E+02 -.541E+02   0.320E+02 -.271E+02 0.598E+02   -.103E+01 0.127E+01 -.567E+01
   0.128E+01 -.427E+02 -.538E+02   -.677E+00 0.443E+02 0.595E+02   -.598E+00 -.151E+01 -.568E+01
   -.620E+01 -.404E+02 -.539E+02   0.681E+01 0.419E+02 0.596E+02   -.601E+00 -.151E+01 -.568E+01
   -.370E+02 -.145E+02 0.541E+02   0.387E+02 0.148E+02 -.598E+02   -.160E+01 -.230E+00 0.568E+01
   0.312E+02 -.242E+02 0.540E+02   -.322E+02 0.255E+02 -.596E+02   0.991E+00 -.128E+01 0.568E+01
   0.120E+02 0.397E+02 0.531E+02   -.126E+02 -.412E+02 -.588E+02   0.595E+00 0.151E+01 0.568E+01
   0.379E+02 0.142E+02 -.540E+02   -.395E+02 -.145E+02 0.597E+02   0.159E+01 0.233E+00 -.568E+01
   -.339E+02 0.223E+02 -.540E+02   0.349E+02 -.236E+02 0.597E+02   -.101E+01 0.127E+01 -.567E+01
   -.655E+01 -.397E+02 -.538E+02   0.715E+01 0.412E+02 0.595E+02   -.605E+00 -.151E+01 -.568E+01
   -.365E+02 -.148E+02 0.540E+02   0.381E+02 0.151E+02 -.597E+02   -.160E+01 -.242E+00 0.568E+01
   -.418E+02 -.127E+02 0.540E+02   0.434E+02 0.130E+02 -.596E+02   -.164E+01 -.221E+00 0.567E+01
   0.296E+02 -.283E+02 0.542E+02   -.306E+02 0.296E+02 -.599E+02   0.101E+01 -.127E+01 0.568E+01
   0.327E+02 -.252E+02 0.541E+02   -.337E+02 0.265E+02 -.597E+02   0.103E+01 -.127E+01 0.567E+01
   0.552E+01 0.405E+02 0.539E+02   -.613E+01 -.420E+02 -.595E+02   0.605E+00 0.151E+01 0.568E+01
   0.542E+01 0.393E+02 0.539E+02   -.602E+01 -.408E+02 -.596E+02   0.607E+00 0.151E+01 0.568E+01
   -.114E+02 0.856E+02 -.903E+01   0.145E+02 -.895E+02 0.731E+01   -.312E+01 0.393E+01 0.171E+01
   0.658E+02 0.302E+02 -.102E+03   -.667E+02 -.300E+02 0.104E+03   0.982E+00 -.231E+00 -.200E+01
   -.103E+03 0.100E+03 -.247E+02   0.105E+03 -.105E+03 0.280E+02   -.213E+01 0.490E+01 -.335E+01
   -.412E+02 0.366E+02 0.213E+02   0.416E+02 -.373E+02 -.205E+02   -.363E+00 0.776E+00 -.720E+00
   -.386E+02 0.112E+03 -.110E+02   0.419E+02 -.116E+03 0.914E+01   -.338E+01 0.404E+01 0.188E+01
   0.521E+02 0.498E+02 -.103E+03   -.530E+02 -.497E+02 0.105E+03   0.965E+00 -.895E-01 -.211E+01
   -.688E+02 -.516E+02 -.870E+01   0.706E+02 0.562E+02 0.698E+01   -.182E+01 -.466E+01 0.171E+01
   -.597E+02 0.429E+02 -.101E+03   0.599E+02 -.439E+02 0.103E+03   -.272E+00 0.981E+00 -.201E+01
   -.357E+02 -.137E+03 -.249E+02   0.388E+02 0.141E+03 0.283E+02   -.312E+01 -.431E+01 -.337E+01
   -.108E+02 -.526E+02 0.214E+02   0.113E+02 0.533E+02 -.207E+02   -.468E+00 -.703E+00 -.717E+00
   -.673E+02 -.521E+02 -.890E+01   0.691E+02 0.567E+02 0.718E+01   -.178E+01 -.466E+01 0.172E+01
   -.576E+02 0.423E+02 -.101E+03   0.579E+02 -.433E+02 0.103E+03   -.288E+00 0.987E+00 -.200E+01
   0.109E+03 -.429E+02 0.500E+01   -.114E+03 0.421E+02 -.678E+01   0.506E+01 0.849E+00 0.178E+01
   0.222E+02 -.793E+02 -.974E+02   -.217E+02 0.800E+02 0.994E+02   -.604E+00 -.702E+00 -.207E+01
   0.156E+03 0.325E+02 -.436E+02   -.161E+03 -.318E+02 0.468E+02   0.511E+01 -.762E+00 -.327E+01
   0.738E+02 0.145E+02 0.223E+02   -.747E+02 -.145E+02 -.217E+02   0.839E+00 -.262E-01 -.595E+00
   0.801E+02 -.346E+02 -.856E+01   -.850E+02 0.339E+02 0.685E+01   0.496E+01 0.779E+00 0.171E+01
   -.584E+01 -.745E+02 -.101E+03   0.650E+01 0.753E+02 0.103E+03   -.697E+00 -.748E+00 -.200E+01
   0.104E+03 -.103E+03 0.247E+02   -.106E+03 0.108E+03 -.280E+02   0.215E+01 -.486E+01 0.333E+01
   0.436E+02 -.387E+02 -.214E+02   -.440E+02 0.395E+02 0.207E+02   0.369E+00 -.745E+00 0.700E+00
   0.948E+02 -.918E+02 0.246E+02   -.970E+02 0.966E+02 -.279E+02   0.216E+01 -.482E+01 0.336E+01
   0.317E+02 -.259E+02 -.220E+02   -.320E+02 0.266E+02 0.213E+02   0.328E+00 -.688E+00 0.700E+00
   0.136E+02 -.877E+02 0.888E+01   -.167E+02 0.916E+02 -.715E+01   0.313E+01 -.390E+01 -.173E+01
   -.631E+02 -.322E+02 0.102E+03   0.641E+02 0.319E+02 -.104E+03   -.985E+00 0.256E+00 0.200E+01
   0.344E+02 0.144E+03 0.247E+02   -.375E+02 -.148E+03 -.281E+02   0.315E+01 0.430E+01 0.336E+01
   0.105E+02 0.588E+02 -.214E+02   -.110E+02 -.595E+02 0.207E+02   0.479E+00 0.702E+00 0.714E+00
   0.415E+02 0.141E+03 0.246E+02   -.446E+02 -.145E+03 -.279E+02   0.311E+01 0.433E+01 0.336E+01
   0.153E+02 0.567E+02 -.214E+02   -.158E+02 -.574E+02 0.207E+02   0.468E+00 0.714E+00 0.720E+00
   0.682E+02 0.578E+02 0.868E+01   -.701E+02 -.625E+02 -.696E+01   0.183E+01 0.467E+01 -.171E+01
   0.598E+02 -.368E+02 0.101E+03   -.601E+02 0.377E+02 -.103E+03   0.290E+00 -.982E+00 0.200E+01
   -.125E+03 -.424E+02 0.246E+02   0.130E+03 0.418E+02 -.279E+02   -.528E+01 0.587E+00 0.331E+01
   -.358E+02 -.215E+02 -.201E+02   0.366E+02 0.215E+02 0.194E+02   -.772E+00 0.612E-01 0.687E+00
   -.140E+03 -.419E+02 0.247E+02   0.146E+03 0.414E+02 -.280E+02   -.528E+01 0.515E+00 0.334E+01
   -.549E+02 -.209E+02 -.217E+02   0.558E+02 0.208E+02 0.210E+02   -.827E+00 0.430E-01 0.698E+00
   -.653E+02 0.304E+02 0.899E+01   0.702E+02 -.296E+02 -.723E+01   -.495E+01 -.756E+00 -.174E+01
   0.252E+02 0.703E+02 0.999E+02   -.259E+02 -.710E+02 -.102E+03   0.727E+00 0.752E+00 0.205E+01
   -.101E+03 0.100E+03 -.247E+02   0.103E+03 -.105E+03 0.280E+02   -.215E+01 0.487E+01 -.335E+01
   -.395E+02 0.368E+02 0.212E+02   0.398E+02 -.375E+02 -.205E+02   -.362E+00 0.759E+00 -.714E+00
   -.133E+03 0.112E+03 -.106E+02   0.135E+03 -.116E+03 0.138E+02   -.207E+01 0.483E+01 -.319E+01
   -.672E+02 0.540E+02 0.260E+02   0.676E+02 -.547E+02 -.255E+02   -.367E+00 0.694E+00 -.467E+00
   -.990E+01 0.859E+02 -.898E+01   0.130E+02 -.898E+02 0.726E+01   -.313E+01 0.389E+01 0.171E+01
   0.672E+02 0.306E+02 -.102E+03   -.682E+02 -.304E+02 0.104E+03   0.991E+00 -.250E+00 -.200E+01
   -.551E+02 -.171E+03 -.263E+02   0.583E+02 0.175E+03 0.296E+02   -.321E+01 -.427E+01 -.327E+01
   -.219E+02 -.737E+02 0.189E+02   0.224E+02 0.744E+02 -.182E+02   -.421E+00 -.723E+00 -.753E+00
   -.344E+02 -.138E+03 -.247E+02   0.374E+02 0.143E+03 0.280E+02   -.310E+01 -.432E+01 -.336E+01
   -.841E+01 -.542E+02 0.212E+02   0.888E+01 0.549E+02 -.205E+02   -.458E+00 -.698E+00 -.713E+00
   -.804E+02 -.691E+02 -.110E+02   0.823E+02 0.736E+02 0.923E+01   -.186E+01 -.463E+01 0.171E+01
   -.694E+02 0.286E+02 -.102E+03   0.697E+02 -.296E+02 0.104E+03   -.272E+00 0.971E+00 -.198E+01
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 -----------------------------------------------------------------------------------------------
   0.119E+01 0.103E+01 0.163E+00   0.572E-12 0.568E-12 -.142E-12   -.118E+01 -.103E+01 -.162E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -20.79366      7.10512     -3.21406         0.002260     -0.000586     -0.004316
     -8.83097      1.04904     -3.22881         0.003041      0.003019     -0.006815
    -16.57834     15.69786     -1.34250         0.001872     -0.001115      0.006237
    -16.57811      0.59926     -5.94375         0.005265      0.002418      0.006553
    -18.38080      0.39753     -1.34895        -0.000493      0.001655      0.006105
     -5.29453      7.95266     -5.94853        -0.001980      0.002446      0.004210
     -4.23752      6.48592     -1.35193        -0.001933     -0.003176      0.004626
    -17.30408     14.03608     -5.93564        -0.002831     -0.003078      0.005947
      3.48967     22.01353     -0.93277        -0.000840      0.000802     -0.004685
      3.50950      6.92012     -5.52959        -0.002722      0.001212     -0.006884
     -7.76678     14.64323     -0.92712        -0.006349     -0.004616     -0.005642
      5.29427     22.20077     -5.52661         0.003944     -0.003512     -0.005693
      4.24051      8.57885     -0.93876         0.003758      0.003264     -0.006253
     -8.80979     16.10064     -5.49723         0.001681     -0.002698     -0.005916
     -3.49250      8.13582     -3.64906         0.001458      0.000363      0.003057
      7.72637     15.50670     -3.66131        -0.001345     -0.000387      0.009366
     -4.24349     21.55922     -3.64537        -0.003632     -0.002792      0.010042
     -9.58282     14.38740     -3.23560        -0.003397      0.006014     -0.010791
    -20.27709      3.67193     -3.35087        -0.002306     -0.000253     -0.002371
     -7.21612     11.22046     -1.08620        -0.004899     -0.002074     -0.002586
     -6.13196      3.21282     -3.36049         0.001342     -0.002706     -0.000286
    -19.16534     10.74677     -1.05681        -0.000333     -0.004146      0.002455
    -12.78905     15.69160     -3.33652         0.004462      0.002072      0.002309
    -12.79423      0.64592     -1.06521         0.004416      0.003295      0.000705
    -18.91808      3.82502     -1.20980         0.005020      0.000029     -0.003475
     -6.94330      4.32792     -1.21954        -0.000909      0.002152      0.003848
    -13.34457     14.43512     -1.19564        -0.005531     -0.000506      0.003299
      5.82939     18.77514     -5.66491        -0.004498     -0.001481     -0.000557
     -6.11579     18.27206     -5.64726        -0.000842      0.000607      0.000616
      0.28675      8.16096     -5.66259         0.002960      0.003497     -0.001127
      7.18618     18.93120     -3.52478         0.001556     -0.000983      0.002911
     -5.80761     11.36484     -5.82274         0.002537      0.000836      0.003054
     -6.93786     19.38072     -3.50632        -0.000551      0.005498     -0.001631
      6.10159     11.86596     -5.82036         0.003207      0.004166      0.003780
     -0.27443      6.89419     -3.51728        -0.001905     -0.004967     -0.003032
     -0.28893     21.99886     -5.81073        -0.002200     -0.004496      0.000246
    -20.44066      4.77894     -5.17807        -0.000648     -0.001830     -0.002267
    -19.97961      3.71224     -4.39780        -0.005084      0.005759      0.001780
    -20.41978      5.88752     -0.59854         0.004513      0.003687     -0.020617
    -20.03101      4.80235     -6.55241         0.002725     -0.002407      0.005356
     -7.37274     12.31068     -2.92413        -0.004515     -0.003597      0.002940
     -6.90945     11.25673     -2.13043        -0.002262      0.000137     -0.011260
     -7.00025      2.51699     -5.19128         0.001517     -0.005858     -0.003136
     -6.31406      3.45155     -4.40728         0.006994      0.003357     -0.002939
     -7.96557      1.98637     -0.61487        -0.000966      0.008287     -0.012952
     -7.22442      2.86147     -6.56535         0.003701      0.000015      0.004848
    -20.03975     10.04680     -2.88358         0.003761      0.001204     -0.003313
    -19.35421     10.98471     -2.10257         0.002407      0.004048      0.000880
    -11.75286     15.28126     -5.16636        -0.001237      0.005691     -0.003111
    -12.90294     15.41217     -4.38282        -0.005150      0.006500     -0.002915
    -10.80812     14.72004     -0.58515        -0.001943     -0.000526     -0.012711
    -11.93284     14.91409     -6.53868        -0.002559      0.003959      0.004341
    -11.75543      0.24285     -2.89559         0.005593      0.002033      0.001243
    -12.90851      0.36614     -2.11143        -0.007901     -0.000134     -0.000916
    -18.76772      1.61150     -3.96275        -0.012232      0.007675      0.021432
    -19.15753      2.69246     -4.89824         0.002319     -0.001372     -0.004691
     -5.67647      9.17274     -1.67437        -0.000720     -0.008483      0.015416
     -6.06965     10.24480     -2.61763        -0.005548      0.009140      0.004176
    -18.74706      2.71670     -6.27211         0.001225      0.009615     -0.005675
    -19.21572      3.78489     -0.16314         0.007043     -0.001022      0.001704
     -5.10441      5.55102     -3.96634        -0.001315     -0.007522      0.007779
     -5.84410      4.67539     -4.90477        -0.004664     -0.003650     -0.005303
    -18.16035     13.09447     -1.66362        -0.001843     -0.013642      0.025055
    -18.89467     12.21245     -2.60084        -0.005257     -0.001875     -0.001168
     -6.06804      5.01987     -6.27898        -0.003470      0.002307      0.002901
     -6.76120      4.08925     -0.17261        -0.002534     -0.003092     -0.004045
    -15.32912     15.41862     -3.95197        -0.006558      0.001732      0.021076
    -14.19777     15.21210     -4.88441         0.012317     -0.003682     -0.002387
    -15.33359      0.33988     -1.66838        -0.001672      0.002684      0.015618
    -14.20242      0.14904     -2.60673         0.009912     -0.005261     -0.007413
    -14.38073     14.84619     -6.25924        -0.004775     -0.005767      0.006984
    -13.23123     14.71481     -0.14935         0.010856     -0.004304      0.000285
      5.67117     20.98438     -2.91408         0.009882     -0.009842     -0.011895
      6.06171     19.90532     -1.97768        -0.000338     -0.002462      0.006452
     -7.33924     13.41002     -5.23648        -0.017923      0.014494      0.011544
     -6.95015     12.34007     -4.29204        -0.000169     -0.001873     -0.000038
      5.65139     19.88172     -0.60344        -0.001377     -0.002498     -0.004645
      6.12555     18.81599     -6.71209        -0.003318     -0.006307      0.000815
     -7.94695     17.03701     -2.90074         0.002712      0.005287     -0.005538
     -7.21885     17.91973     -1.95988         0.007073      0.010878     -0.003890
      5.09868      9.51863     -5.21344        -0.001281      0.003845     -0.020202
      5.83194     10.40046     -4.27606         0.010452      0.006481      0.009377
     -6.99484     17.57721     -0.58505         0.002588     -0.004804     -0.000340
     -6.30067     18.50910     -6.69404        -0.000247      0.008156     -0.011403
      2.26317      7.19722     -2.91632        -0.002209      0.000720     -0.006314
      1.13433      7.39161     -1.97662        -0.005456      0.002607      0.002732
      2.24834     22.29410     -5.20790         0.005072     -0.004056     -0.017638
      1.11996     22.49306     -4.26886        -0.013885      0.001384      0.002904
      1.31897      7.76269     -0.60378         0.001424      0.002196      0.000546
      0.17190      7.88063     -6.70859        -0.003289      0.000543      0.001671
      7.35689     17.82681     -1.69661         0.005043      0.000943      0.001410
      6.88859     18.88915     -2.47798         0.001298      0.007047      0.003008
      7.34456     16.72083     -6.27629        -0.002470      0.003474      0.006770
      6.94691     17.80262     -0.32271        -0.002015      0.003885      0.003540
     -5.65025     10.26803     -3.98890         0.008192     -0.006752     -0.005061
     -6.11415     11.32638     -4.77849        -0.003558      0.003501     -0.004309
     -6.06589     20.07956     -1.67815         0.000061      0.008981      0.000820
     -6.75313     19.14412     -2.45950        -0.012275     -0.013102      0.000594
     -5.09467     20.61282     -6.25956         0.003310     -0.003798      0.021952
     -5.83751     19.73663     -0.30463        -0.010267     -0.016559     -0.001547
      6.97692     12.56563     -3.99341         0.000325     -0.001548      0.005865
      6.29100     11.62834     -4.77445        -0.001130     -0.004032      0.001928
     -1.31168      7.29416     -1.68610        -0.002841     -0.005020      0.000882
     -0.15945      7.17419     -2.47130         0.004787     -0.003540     -0.000620
     -2.24988      7.85881     -6.26401         0.005693      0.005109      0.019258
     -1.12694      7.66611     -0.31351         0.004938     -0.002546     -0.008573
     -1.32629     22.39723     -3.97933        -0.005110     -0.007215      0.000990
     -0.17391     22.27847     -4.76457         0.009892     -0.006409      0.002060
    -21.23215      5.71106     -4.60537        -0.003906     -0.002764     -0.004873
    -21.23395      6.79591     -0.16990         0.001105     -0.002552     -0.002747
    -19.97190      5.92107     -1.78849        -0.005757     -0.002607      0.013041
     -8.18605     13.23152     -2.35115        -0.002395     -0.014163      0.000461
     -7.40555      1.36247     -4.62155         0.007640     -0.002680     -0.004649
     -8.33767      0.82339     -0.18933        -0.005798     -0.001938     -0.003531
     -8.21717      2.35682     -1.80495         0.004602      0.000535      0.003078
    -20.43720      8.88980     -2.31255         0.002603     -0.001046      0.000938
    -10.54576     15.52500     -4.59854        -0.009143      0.000041     -0.003921
     -9.61501     14.97931     -0.16599         0.003880      0.005117     -0.006535
    -11.02131     14.31050     -1.77203         0.000977      0.002699     -0.001428
    -10.55320      0.47373     -2.32570        -0.001203      0.003533      0.001743
    -17.95118      0.70696     -4.39386         0.010252      0.002420      0.001767
    -19.21262      1.57775     -2.77167         0.005681      0.005376     -0.020014
     -4.85787      8.26618     -2.09892        -0.003709      0.006941      0.007132
     -6.12090      9.14495     -0.48304         0.000551      0.004013     -0.009328
    -17.95087      1.78947     -6.84470         0.005920      0.000514      0.005230
     -4.72460      6.71024     -4.39493        -0.001770      0.003779      0.002207
     -4.85604      5.18177     -2.77511        -0.003651     -0.002794     -0.008752
    -17.79158     14.25726     -2.09202         0.000392      0.008038      0.005221
    -17.90751     12.72752     -0.47228        -0.007737      0.002468     -0.012372
     -5.66038      6.17351     -6.84990        -0.006622      0.000849      0.002574
    -16.52113     15.16532     -4.38450         0.004661     -0.004289      0.006711
    -15.13732     15.82304     -2.76130         0.003185     -0.007836     -0.014020
    -16.52432      0.07458     -2.09693         0.008193     -0.003232      0.004606
    -15.14280      0.74250     -0.47716         0.004853     -0.006240     -0.009216
    -15.58088     14.62620     -6.83346         0.003853     -0.006456      0.003475
      4.85361     21.88922     -2.48557        -0.009899      0.008677     -0.000404
      6.11798     21.01738     -4.10426        -0.002331     -0.001301      0.004870
     -8.12691     14.33669     -4.80385         0.010746     -0.019240     -0.013853
     -6.91976     13.41784     -6.43960        -0.000131      0.008837     -0.013010
      4.85296     20.80826     -0.03186        -0.003800      0.001456      0.001346
     -8.26721     15.85773     -2.47784         0.008625      0.008353      0.000464
     -8.23989     17.41843     -4.07773         0.000082      0.003092     -0.005621
      4.73080      8.35551     -4.78521         0.003196     -0.000417     -0.004197
      4.84620      9.88666     -6.40439         0.010839     -0.001719      0.013764
     -7.40628     16.42563     -0.01235         0.003108     -0.004665     -0.001935
      3.45575      7.45611     -2.48892         0.001340      0.003372     -0.005478
      2.06886      6.79706     -4.10752        -0.002952     -0.000813      0.005450
      3.44173     22.55025     -4.78093        -0.002074      0.000763     -0.004507
      2.05435     21.89170     -6.39879         0.001259      0.003988      0.012450
      2.51997      7.99789     -0.03502        -0.001862      0.006489     -0.000807
      8.15609     16.90034     -2.26752         0.003347      0.004729      0.002560
      8.16549     15.81780     -6.70435        -0.000206     -0.000010      0.008427
      6.89767     16.68537     -5.08661        -0.000777      0.002347      0.007430
     -4.84772      9.34298     -4.55396         0.003475      0.004650      0.000817
     -5.66363     21.23440     -2.25098        -0.004305     -0.002757      0.005030
     -4.72542     21.77565     -6.68903        -0.002866      0.000954      0.002281
     -4.83912     20.24527     -5.06885        -0.008887      0.004656     -0.012204
      7.37567     13.72245     -4.56441        -0.003701      0.006089      0.002669
     -2.51311      7.05704     -2.25466        -0.001754     -0.003391     -0.000063
     -3.44278      7.60099     -6.69083         0.000686     -0.003262      0.002135
     -2.05502      8.26007     -5.07300         0.001049     -0.007420     -0.010786
     -2.52644     22.15667     -4.54764        -0.003762     -0.001928     -0.001026
 -----------------------------------------------------------------------------------
    total drift:                                0.002112     -0.000477      0.000274


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1193.43921987 eV

  energy  without entropy=    -1193.43921987  energy(sigma->0) =    -1193.43921987
 


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


    POTLOK:  cpu time    1.4564: real time    1.4572


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


 stress matrix after NEB project (eV)
      0.23903     -0.01527     -0.01077
     -0.01527      0.27208     -0.05913
     -0.01077     -0.05913     -0.39085
  FORCES: max atom, RMS     0.028587    0.010568
  FORCE total and by dimension    0.134506    0.025055
  Stress total and by dimension    0.540017    0.390849
 writing wavefunctions
     LOOP+:  cpu time  295.8701: real time  296.4458
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.139   0.161   0.070   0.370
  2        0.139   0.161   0.070   0.371
  3        0.139   0.161   0.070   0.370
  4        0.139   0.161   0.070   0.371
  5        0.139   0.161   0.070   0.371
  6        0.139   0.161   0.070   0.371
  7        0.139   0.161   0.070   0.371
  8        0.139   0.161   0.070   0.370
  9        0.139   0.161   0.070   0.370
 10        0.139   0.161   0.070   0.371
 11        0.138   0.160   0.070   0.369
 12        0.139   0.161   0.070   0.371
 13        0.139   0.161   0.070   0.371
 14        0.138   0.160   0.071   0.369
 15        0.139   0.161   0.071   0.371
 16        0.139   0.161   0.070   0.371
 17        0.139   0.161   0.070   0.371
 18        0.292   0.361   6.084   6.737
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.638   0.048   0.000   0.686
 26        0.638   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.686
 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        0.849   1.717   0.000   2.566
 38        0.873   1.781   0.000   2.654
 39        0.861   1.688   0.000   2.549
 40        0.860   1.776   0.000   2.637
 41        0.849   1.718   0.000   2.568
 42        0.873   1.780   0.000   2.653
 43        0.849   1.717   0.000   2.566
 44        0.873   1.781   0.000   2.654
 45        0.861   1.688   0.000   2.549
 46        0.860   1.776   0.000   2.636
 47        0.849   1.717   0.000   2.566
 48        0.873   1.781   0.000   2.653
 49        0.850   1.719   0.000   2.568
 50        0.873   1.780   0.000   2.653
 51        0.861   1.692   0.000   2.553
 52        0.861   1.776   0.000   2.637
 53        0.849   1.716   0.000   2.566
 54        0.873   1.781   0.000   2.653
 55        0.861   1.688   0.000   2.549
 56        0.860   1.776   0.000   2.636
 57        0.861   1.688   0.000   2.549
 58        0.860   1.777   0.000   2.637
 59        0.849   1.717   0.000   2.567
 60        0.873   1.781   0.000   2.654
 61        0.861   1.688   0.000   2.549
 62        0.860   1.776   0.000   2.636
 63        0.861   1.688   0.000   2.549
 64        0.860   1.776   0.000   2.636
 65        0.849   1.717   0.000   2.566
 66        0.873   1.781   0.000   2.654
 67        0.861   1.688   0.000   2.549
 68        0.860   1.777   0.000   2.637
 69        0.861   1.688   0.000   2.549
 70        0.860   1.776   0.000   2.636
 71        0.850   1.716   0.000   2.566
 72        0.873   1.782   0.000   2.655
 73        0.861   1.688   0.000   2.550
 74        0.860   1.776   0.000   2.636
 75        0.861   1.692   0.000   2.553
 76        0.860   1.777   0.000   2.638
 77        0.849   1.717   0.000   2.566
 78        0.873   1.781   0.000   2.654
 79        0.861   1.691   0.000   2.552
 80        0.860   1.775   0.000   2.635
 81        0.861   1.688   0.000   2.549
 82        0.860   1.776   0.000   2.636
 83        0.849   1.717   0.000   2.566
 84        0.873   1.780   0.000   2.653
 85        0.861   1.688   0.000   2.549
 86        0.860   1.776   0.000   2.636
 87        0.861   1.688   0.000   2.549
 88        0.860   1.776   0.000   2.636
 89        0.849   1.717   0.000   2.567
 90        0.873   1.781   0.000   2.654
 91        0.849   1.717   0.000   2.566
 92        0.873   1.781   0.000   2.654
 93        0.861   1.688   0.000   2.549
 94        0.860   1.776   0.000   2.636
 95        0.850   1.717   0.000   2.567
 96        0.873   1.782   0.000   2.655
 97        0.849   1.717   0.000   2.566
 98        0.873   1.781   0.000   2.654
 99        0.861   1.688   0.000   2.549
100        0.860   1.777   0.000   2.636
101        0.849   1.717   0.000   2.566
102        0.873   1.781   0.000   2.654
103        0.849   1.717   0.000   2.567
104        0.873   1.781   0.000   2.654
105        0.861   1.688   0.000   2.549
106        0.860   1.777   0.000   2.637
107        0.850   1.717   0.000   2.567
108        0.873   1.781   0.000   2.654
109        1.546   3.613   0.000   5.159
110        1.563   3.640   0.000   5.203
111        1.569   3.593   0.000   5.161
112        1.548   3.585   0.000   5.133
113        1.546   3.613   0.000   5.159
114        1.563   3.640   0.000   5.203
115        1.569   3.593   0.000   5.162
116        1.546   3.612   0.000   5.158
117        1.548   3.584   0.000   5.132
118        1.563   3.637   0.000   5.200
119        1.570   3.566   0.000   5.136
120        1.546   3.613   0.000   5.159
121        1.563   3.639   0.000   5.202
122        1.569   3.592   0.000   5.161
123        1.563   3.639   0.000   5.202
124        1.569   3.592   0.000   5.161
125        1.546   3.614   0.000   5.160
126        1.563   3.640   0.000   5.203
127        1.569   3.593   0.000   5.162
128        1.563   3.640   0.000   5.203
129        1.569   3.592   0.000   5.161
130        1.546   3.613   0.000   5.159
131        1.563   3.639   0.000   5.202
132        1.569   3.593   0.000   5.161
133        1.563   3.639   0.000   5.202
134        1.569   3.592   0.000   5.161
135        1.546   3.613   0.000   5.159
136        1.563   3.640   0.000   5.203
137        1.569   3.593   0.000   5.162
138        1.564   3.619   0.000   5.183
139        1.569   3.591   0.000   5.159
140        1.546   3.612   0.000   5.158
141        1.565   3.615   0.000   5.180
142        1.569   3.594   0.000   5.163
143        1.563   3.640   0.000   5.203
144        1.569   3.593   0.000   5.162
145        1.546   3.612   0.000   5.158
146        1.563   3.640   0.000   5.203
147        1.569   3.593   0.000   5.162
148        1.563   3.639   0.000   5.202
149        1.569   3.592   0.000   5.161
150        1.546   3.614   0.000   5.160
151        1.546   3.613   0.000   5.159
152        1.563   3.640   0.000   5.203
153        1.569   3.593   0.000   5.162
154        1.546   3.614   0.000   5.160
155        1.546   3.613   0.000   5.159
156        1.563   3.640   0.000   5.203
157        1.569   3.593   0.000   5.161
158        1.546   3.613   0.000   5.159
159        1.546   3.613   0.000   5.159
160        1.563   3.640   0.000   5.203
161        1.569   3.593   0.000   5.162
162        1.546   3.614   0.000   5.160
------------------------------------------------
tot      160.333 324.371   7.281 491.984
 


 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        0.027   0.027   3.468   3.521
 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        0.001   0.001   0.000   0.001
 42        0.001   0.005   0.000   0.006
 43       -0.000  -0.000   0.000  -0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47       -0.000  -0.000   0.000  -0.000
 48        0.000   0.000   0.000   0.000
 49        0.001  -0.001   0.000  -0.000
 50        0.001   0.006   0.000   0.007
 51        0.000   0.000   0.000   0.001
 52        0.001   0.008   0.000   0.009
 53        0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.001   0.000  -0.001
 59        0.000   0.000   0.000   0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64        0.000  -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  -0.003   0.000  -0.003
 69        0.000   0.000   0.000   0.000
 70        0.000  -0.000   0.000   0.000
 71        0.000   0.006   0.000   0.006
 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        0.001  -0.002   0.000  -0.001
 76        0.001   0.003   0.000   0.004
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.002   0.000  -0.003
 80        0.001   0.003   0.000   0.004
 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   0.003   0.000   0.003
 96        0.000  -0.000   0.000  -0.000
 97        0.000   0.001   0.000   0.001
 98        0.000  -0.001   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        0.006   0.064   0.000   0.070
113       -0.000  -0.000   0.000  -0.000
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        0.005   0.051   0.000   0.056
118        0.000   0.004   0.000   0.004
119        0.004   0.038   0.000   0.042
120        0.000   0.000   0.000   0.000
121       -0.000  -0.000   0.000  -0.000
122        0.000   0.000   0.000   0.000
123        0.000  -0.000   0.000  -0.000
124       -0.000  -0.000   0.000  -0.000
125       -0.000  -0.000   0.000  -0.000
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131       -0.000  -0.001   0.000  -0.001
132       -0.000  -0.001   0.000  -0.001
133        0.000   0.000   0.000   0.000
134       -0.000   0.000   0.000   0.000
135        0.000   0.003   0.000   0.003
136        0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.006   0.031   0.000   0.037
139        0.000   0.004   0.000   0.004
140       -0.000  -0.000   0.000  -0.000
141        0.006   0.043   0.000   0.049
142        0.000  -0.001   0.000  -0.001
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.001   0.000   0.001
146       -0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.002   0.000   0.002
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.000   0.000  -0.000
158       -0.000  -0.000   0.000  -0.000
159        0.000  -0.000   0.000  -0.000
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot        0.062   0.287   3.468   3.817
 

 total amount of memory used by VASP on root node   374834. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      52262. kBytes
   fftplans  :      16845. kBytes
   grid      :      50577. kBytes
   one-center:        528. kBytes
   wavefun   :     224622. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      415.089
                            User time (sec):      409.755
                          System time (sec):        5.334
                         Elapsed time (sec):      417.643
  
                   Maximum memory used (kb):      692236.
                   Average memory used (kb):           0.
  
                          Minor page faults:       135420
                          Major page faults:            6
                 Voluntary context switches:        21792
