 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.07  16:49:43
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  2       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mg Fe  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.470  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 2.02 115 2.03 136 2.03 120 2.03 148 2.07   9 2.93  12 2.93
   3  0.196  0.982  0.694- 132 2.02 128 2.03 135 2.03 151 2.03 152 2.06   8 2.93  16 2.93
   4  0.865  0.649  0.026- 162 2.02 125 2.03 134 2.03 156 2.03 121 2.07  17 2.93   5 2.93
   5  0.199  0.713  0.017- 125 2.02 122 2.03 133 2.03 155 2.04 156 2.06  17 2.92   4 2.93
   6  0.864  0.379  0.352- 154 2.02 130 2.03 160 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 2.03 159 2.03 123 2.03 160 2.07  15 2.92   6 2.92
   8  0.863  0.973  0.621- 158 2.02 129 2.03 152 2.03 135 2.04 131 2.07  16 2.92   3 2.93
   9  0.137  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 2.03 109 2.03 147 2.03 110 2.07   1 2.92  13 2.93
  11  0.138  0.623  0.648- 112 2.01 118 2.01 145 2.02 139 2.03 141 2.06  14 2.93  18 3.04
  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  0.137  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  0.799  0.693  0.712- 138 1.99 142 2.00 145 2.01 118 2.05 117 2.05  79 2.86  11 2.93  18 2.97

  15  0.530  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  0.530  0.047  0.686- 151 2.02 158 2.03 153 2.03 131 2.03 128 2.07   8 2.92   3 2.93
  17  0.532  0.640  0.953- 155 2.02 121 2.03 162 2.03 157 2.03 133 2.07   5 2.92   4 2.93
  18  0.485  0.683  0.629- 163 1.64 117 2.00 112 2.00 119 2.10 138 2.17 141 2.18  14 2.97  11 3.04

  19  0.489  0.858  0.163-  38 1.09
  20  0.160  0.526  0.497-  42 1.09
  21  0.489  0.306  0.142-  44 1.09
  22  0.156  0.972  0.475-  48 1.09
  23  0.481  0.835  0.692-  50 1.09
  24  0.157  0.505  0.029-  54 1.09
  25  0.178  0.809  0.169-  60 1.09
  26  0.178  0.362  0.192-  66 1.09
  27  0.173  0.830  0.640-  72 1.09
  28  0.823  0.192  0.830-  78 1.09
  29  0.823  0.639  0.807-  84 1.09
  30  0.823  0.170  0.361-  90 1.09
  31  0.511  0.143  0.837-  92 1.09
  32  0.848  0.475  0.502-  96 1.09
  33  0.512  0.695  0.856-  98 1.09
  34  0.844  0.029  0.525- 102 1.09
  35  0.511  0.163  0.305- 104 1.09
  36  0.845  0.498  0.972- 108 1.09
  37  0.755  0.889  0.212- 109 1.35  38 1.40  40 1.43
  38  0.641  0.848  0.164-  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  0.427  0.555  0.545- 112 1.35  42 1.40  76 1.43
  42  0.311  0.515  0.498-  20 1.09  41 1.40  58 1.40
  43  0.755  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  0.091  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  0.307  0.985  0.486-  22 1.09  47 1.40  64 1.40
  49  0.747  0.787  0.675- 117 1.36  50 1.40  52 1.43
  50  0.633  0.834  0.681-  23 1.09  49 1.40  68 1.40
  51  0.083  0.739  0.652- 119 1.27 118 1.29  52 1.49
  52  0.947  0.787  0.661-  72 1.40  49 1.43  51 1.49
  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  0.578  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  0.421  0.406- 124 1.27 123 1.29  58 1.48
  58  0.381  0.460  0.453-  42 1.40  95 1.43  57 1.48
  59  0.913  0.779  0.120- 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  0.576  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  0.243  0.986  0.579- 129 1.27 128 1.29  64 1.48
  64  0.379  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  0.573  0.928  0.682- 132 1.27 131 1.29  68 1.48
  68  0.707  0.880  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  0.547  0.006-  54 1.40 107 1.43  69 1.48
  71  0.908  0.879  0.657- 135 1.35  72 1.40  68 1.43
  72  0.021  0.832  0.652-  27 1.09  52 1.40  71 1.40
  73  0.424  0.247  0.928- 137 1.27 136 1.29  74 1.48
  74  0.287  0.208  0.880-  92 1.40  77 1.43  73 1.48
  75  0.761  0.578  0.594- 139 1.27 138 1.29  76 1.48
  76  0.626  0.540  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  0.974  0.182  0.832-  28 1.09  77 1.40  94 1.40
  79  0.422  0.684  0.753- 142 1.27 141 1.30  80 1.49  14 2.86
  80  0.287  0.674  0.791-  98 1.41  83 1.43  79 1.49
  81  0.757  0.015  0.421- 144 1.27 143 1.29  82 1.48
  82  0.620  0.007  0.460- 102 1.40  47 1.43  81 1.48
  83  0.088  0.657  0.777- 145 1.35  84 1.40  80 1.43
  84  0.975  0.651  0.818-  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  0.246  0.112  0.788- 151 1.35  92 1.40  94 1.43
  92  0.359  0.154  0.835-  31 1.09  91 1.40  74 1.40
  93  0.910  0.088  0.739- 153 1.27 152 1.29  94 1.48
  94  0.046  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  0.696  0.486  0.501-  32 1.09  76 1.40  95 1.40
  97  0.247  0.677  0.887- 155 1.35  98 1.40 100 1.43
  98  0.360  0.683  0.845-  33 1.09  97 1.40  80 1.41
  99  0.912  0.652  0.911- 157 1.27 156 1.29 100 1.48
 100  0.048  0.661  0.872-  84 1.40  97 1.43  99 1.48
 101  0.579  0.011  0.556- 158 1.35 102 1.40  64 1.43
 102  0.692  0.016  0.514-  34 1.09 101 1.40  82 1.40
 103  0.245  0.212  0.322- 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  0.909  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  0.672  0.940  0.253-  37 1.35   1 2.02  10 2.03
 110  0.028  0.964  0.301-  39 1.29  13 2.03  10 2.07
 111  0.263  0.896  0.262-  39 1.27   1 2.03
 112  0.346  0.606  0.588-  41 1.35  18 2.00  11 2.01
 113  0.672  0.314  0.060-  43 1.35   2 2.02  12 2.03
 114  0.029  0.338  0.037-  45 1.29   9 2.03  12 2.07
 115  0.264  0.367  0.104-  45 1.27   2 2.03
 116  0.339  0.980  0.393-  47 1.35  13 2.02   1 2.03
 117  0.663  0.747  0.687-  49 1.36  18 2.00  14 2.05
 118  0.016  0.698  0.661-  51 1.29  11 2.01  14 2.05
 119  0.257  0.740  0.637-  51 1.27  18 2.10
 120  0.339  0.415  0.021-  53 1.35   9 2.02   2 2.03
 121  0.639  0.703  0.031-  55 1.29  17 2.03   4 2.07
 122  0.405  0.771  0.070-  55 1.27   5 2.03
 123  0.305  0.369  0.366-  57 1.29   7 2.03  15 2.07
 124  0.071  0.437  0.405-  57 1.27   6 2.03
 125  0.996  0.728  0.079-  59 1.35   5 2.02   4 2.03
 126  0.638  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  0.305  0.997  0.631-  63 1.29   3 2.03  16 2.07
 129  0.070  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  0.637  0.968  0.671-  67 1.29  16 2.03   8 2.07
 132  0.401  0.930  0.700-  67 1.27   3 2.02
 133  0.306  0.634  0.002-  69 1.29   5 2.03  17 2.07
 134  0.071  0.597  0.033-  69 1.27   4 2.03
 135  0.992  0.920  0.647-  71 1.35   3 2.03   8 2.04
 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  0.692  0.626  0.638-  75 1.29  14 1.99  18 2.17
 139  0.938  0.564  0.593-  75 1.27  11 2.03
 140  0.006  0.274  0.920-  77 1.35  12 2.02   9 2.03
 141  0.361  0.674  0.702-  79 1.30  11 2.06  18 2.18
 142  0.594  0.702  0.770-  79 1.27  14 2.00
 143  0.695  0.003  0.370-  81 1.29  10 2.03   1 2.07
 144  0.930  0.033  0.437-  81 1.27  13 2.03
 145  0.005  0.647  0.726-  83 1.35  14 2.01  11 2.02
 146  0.362  0.033  0.330-  85 1.29   1 2.03  13 2.07
 147  0.597  0.071  0.301-  85 1.27  10 2.03
 148  0.696  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  0.006  0.081  0.354-  89 1.35  10 2.02  13 2.03
 151  0.328  0.061  0.747-  91 1.35  16 2.02   3 2.03
 152  0.971  0.037  0.700-  93 1.29   8 2.03   3 2.06
 153  0.738  0.105  0.738-  93 1.27  16 2.03
 154  0.661  0.393  0.414-  95 1.35   6 2.02  15 2.03
 155  0.331  0.687  0.938-  97 1.35  17 2.02   5 2.04
 156  0.974  0.664  0.963-  99 1.29   4 2.03   5 2.06
 157  0.739  0.634  0.895-  99 1.27  17 2.03
 158  0.661  0.021  0.607- 101 1.35   8 2.02  16 2.03
 159  0.328  0.253  0.312- 103 1.35  15 2.02   7 2.03
 160  0.971  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  0.979- 107 1.35   4 2.02  17 2.03
 163  0.581  0.679  0.570-  18 1.64
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000 -0.000000      2.000000
  0.500000  0.000000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.036286  0.000055  0.000033      2.000000
  0.072571  0.000110  0.000066      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    430
   number of dos      NEDOS =    301   number of ions     NIONS =    163
   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  55
 NGX,Y,Z   is equivalent  to a cutoff of  13.03, 12.48, 12.48 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.06, 24.97, 24.95 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    51 NGY =  194 NGZ =  194
 SYSTEM =  unknown system                          
 POSCAR =  Mg Fe  H  C  O                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  12.81 48.54 48.56*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    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 =     678.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.58E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.95       168.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.900971  1.702589 11.044519  0.811749
  Thomas-Fermi vector in A             =   2.023995
 
 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           91
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
     6.889800000 26.103900000 26.119100000     0.145142322  0.044242886  0.044217088


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03628552  0.00005522  0.00003286       0.500
   0.07257105  0.00011045  0.00006572       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.25000000  0.00000000 -0.00000000       0.500
   0.50000000  0.00000000 -0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.46980696  0.95397190  0.31452986
   0.47028731  0.36165513  0.04661542
   0.19596256  0.98220535  0.69444927
   0.86477622  0.64864711  0.02638389
   0.19873277  0.71306527  0.01724334
   0.86419370  0.37940680  0.35199367
   0.19687294  0.30620659  0.28703921
   0.86257110  0.97322235  0.62096223
   0.13685248  0.35338452  0.97342107
   0.80308158  0.01887943  0.30616796
   0.13781252  0.62264580  0.64812258
   0.80340515  0.28843771  0.98157823
   0.13666376  0.02721340  0.37936095
   0.79852219  0.69336331  0.71221392
   0.53018134  0.31413682  0.35992002
   0.53030056  0.04677948  0.68568765
   0.53150821  0.63961133  0.95281502
   0.48548932  0.68317319  0.62945899
   0.48920503  0.85829192  0.16270252
   0.15995218  0.52592764  0.49669011
   0.48904728  0.30592196  0.14205889
   0.15562273  0.97204834  0.47538145
   0.48050195  0.83548412  0.69190678
   0.15654700  0.50468977  0.02883794
   0.17801522  0.80921942  0.16942175
   0.17794809  0.36203854  0.19166295
   0.17295414  0.83014423  0.63996762
   0.82265873  0.19236265  0.83005910
   0.82329983  0.63865719  0.80741022
   0.82255952  0.16981687  0.36115987
   0.51129493  0.14331815  0.83697200
   0.84795900  0.47473442  0.50213058
   0.51207701  0.69524614  0.85604238
   0.84413687  0.02877232  0.52499435
   0.51067266  0.16315666  0.30469200
   0.84485806  0.49780171  0.97242751
   0.75456412  0.88905122  0.21164819
   0.64110384  0.84775439  0.16447342
   0.09006072  0.91259982  0.26051293
   0.95386548  0.87384484  0.21272532
   0.42737628  0.55512376  0.54502160
   0.31125788  0.51472875  0.49821427
   0.75489458  0.32386776  0.11137356
   0.64097295  0.31828586  0.15269708
   0.09078606  0.34901427  0.08793541
   0.95422832  0.34024109  0.12671468
   0.42126137  0.99005426  0.44464173
   0.30739280  0.98461090  0.48608818
   0.74654148  0.78738238  0.67530106
   0.63317115  0.83415005  0.68055007
   0.08260833  0.73923142  0.65227633
   0.94675363  0.78688978  0.66052769
   0.42193281  0.45600201  0.01098574
   0.30828580  0.50286275  0.01633114
   0.57752920  0.75483600  0.07150257
   0.71348406  0.79368635  0.11933529
   0.24375510  0.42094038  0.40615031
   0.38117561  0.46000082  0.45342546
   0.91289599  0.77852559  0.12037041
   0.02619642  0.81978889  0.16760753
   0.57641593  0.31878812  0.24567722
   0.71290131  0.32759688  0.20692846
   0.24287007  0.98551703  0.57937695
   0.37919804  0.99421371  0.54044867
   0.91223063  0.34395877  0.22225896
   0.02610613  0.34959430  0.18096683
   0.57342700  0.92788636  0.68179832
   0.70747887  0.87971187  0.67251052
   0.24391454  0.59488528  0.01460800
   0.38014234  0.54749206  0.00645393
   0.90766190  0.87896126  0.65709467
   0.02066637  0.83192254  0.65191641
   0.42385296  0.24698691  0.92766655
   0.28746249  0.20810290  0.88000230
   0.76103536  0.57790582  0.59436698
   0.62590204  0.53982627  0.54590373
   0.08820616  0.22331543  0.87888847
   0.97449951  0.18182827  0.83188526
   0.42219821  0.68427717  0.75278178
   0.28693115  0.67406156  0.79140010
   0.75703653  0.01512292  0.42100903
   0.62047735  0.00660099  0.45997799
   0.08813582  0.65716193  0.77666829
   0.97511941  0.65124893  0.81797014
   0.42387727  0.07276644  0.31844572
   0.28736389  0.12021609  0.32692833
   0.75747292  0.40733378  0.98590355
   0.62116908  0.45487336  0.99455816
   0.08824256  0.12132661  0.34341599
   0.97429168  0.16809613  0.34870392
   0.24565306  0.11234628  0.78821470
   0.35944253  0.15385080  0.83514008
   0.90996155  0.08847219  0.73949410
   0.04643573  0.12752768  0.78704250
   0.58017578  0.44441594  0.45427221
   0.69633740  0.48576580  0.50079832
   0.24736384  0.67689421  0.88688601
   0.36015412  0.68286068  0.84544532
   0.91169923  0.65181472  0.91108868
   0.04774730  0.66055125  0.87207240
   0.57851822  0.01070998  0.55573540
   0.69229735  0.01624726  0.51434953
   0.24503359  0.21172091  0.32249645
   0.35892627  0.16492690  0.31716342
   0.90948053  0.26034203  0.34761220
   0.04588320  0.21282637  0.33896864
   0.57927951  0.54629379  0.98994543
   0.69305799  0.49957715  0.98483969
   0.67171706  0.94004748  0.25280324
   0.02822496  0.96395309  0.30062712
   0.26271045  0.89626907  0.26197652
   0.34555870  0.60566505  0.58783612
   0.67223555  0.31370128  0.06025463
   0.02907258  0.33760940  0.03650828
   0.26360760  0.36678736  0.10432491
   0.33869499  0.97959628  0.39340651
   0.66250226  0.74685553  0.68652291
   0.01637751  0.69814094  0.66120819
   0.25656556  0.73972366  0.63694185
   0.33916429  0.41510720  0.02130645
   0.63946929  0.70345061  0.03147726
   0.40490976  0.77113478  0.06989705
   0.30496877  0.36943048  0.36614490
   0.07078854  0.43719133  0.40501482
   0.99595122  0.72763899  0.07914284
   0.63816714  0.33019069  0.29710434
   0.40362595  0.30094963  0.22928638
   0.30481084  0.99707132  0.63083547
   0.06996386  0.96765673  0.56315989
   0.99498787  0.35404196  0.27335004
   0.63700991  0.96791259  0.67062864
   0.40101366  0.92979400  0.70000470
   0.30573259  0.63443407  0.00246997
   0.07122391  0.59653447  0.03250929
   0.99172135  0.91995146  0.64746198
   0.36218437  0.29838777  0.96768832
   0.59649808  0.23061445  0.92908813
   0.69190688  0.62554262  0.63842754
   0.93782826  0.56351919  0.59315499
   0.00559052  0.27442506  0.91984985
   0.36089563  0.67440437  0.70161509
   0.59428140  0.70185669  0.77022719
   0.69530700  0.00345326  0.36950982
   0.92988299  0.03293967  0.43733884
   0.00493697  0.64676123  0.72566918
   0.36219205  0.03285246  0.33004475
   0.59665940  0.07137878  0.30070185
   0.69565506  0.36732452  0.99735356
   0.93020389  0.40588317  0.96809821
   0.00571422  0.08054927  0.35391932
   0.32812745  0.06115506  0.74735280
   0.97108864  0.03679582  0.69972702
   0.73750936  0.10482990  0.73787620
   0.66137644  0.39307762  0.41364069
   0.33055994  0.68681834  0.93790192
   0.97354956  0.66354022  0.96259230
   0.73896494  0.63381503  0.89480131
   0.66135787  0.02098780  0.60690916
   0.32768426  0.25256772  0.31207448
   0.97125222  0.30039880  0.33623337
   0.73666922  0.26170517  0.36534457
   0.66196790  0.58689182  0.97916885
   0.58051945  0.67949328  0.57012408
 
 position of ions in cartesian coordinates  (Angst):
   3.19879000 20.79250000  7.11331000
   3.22579000  8.83149000  1.05424000
   1.31071000 16.56522000 15.70545000
   5.93235000 16.58745000  0.59669000
   1.34089000 18.38845000  0.38997000
   5.93884000  5.30460000  7.96058000
   1.34408000  4.24253000  6.49159000
   5.90391000 17.29096000 14.04349000
   0.92827000 -3.49467000 22.01459000
   5.53214000 -3.50777000  6.92420000
   0.92438000  7.78466000 14.65774000
   5.52326000 -5.29662000 22.19907000
   0.94028000 -4.24661000  8.57951000
   5.47369000  8.79320000 16.10721000
   3.64015000  3.49723000  8.13984000
   3.65140000 -7.73853000 15.50730000
   3.63601000  4.24621000 21.54857000
   3.31741000  9.60853000 14.23565000
   3.33633000 20.27876000  3.67963000
   1.08085000  7.23866000 11.23299000
   3.35720000  6.12951000  3.21276000
   1.03331000 19.16257000 10.75108000
   3.27696000 12.76845000 15.64795000
   1.05851000 12.79754000  0.65219000
   1.19424000 18.90998000  3.83159000
   1.21153000  6.94621000  4.33459000
   1.15826000 13.30773000 14.47331000
   5.65982000 -5.82470000 18.77236000
   5.64652000  6.12126000 18.26014000
   5.66031000 -0.28628000  8.16788000
   3.51653000 -7.19528000 18.92870000
   5.82311000  5.83123000 11.35603000
   3.49998000  6.96299000 19.35999000
   5.81448000 -6.10886000 11.87311000
   3.51177000  0.27771000  6.89082000
   5.80055000  0.28816000 21.99212000
   5.16335000 20.44214000  4.78657000
   4.38330000 19.98055000  3.71968000
   0.58409000 20.41835000  5.89168000
   6.53710000 20.03112000  4.81093000
   2.92216000  7.36926000 12.32604000
   2.12376000  6.92641000 11.26746000
   5.18814000  6.99892000  2.51879000
   4.40344000  6.31325000  3.45335000
   0.61158000  7.96160000  1.98872000
   6.56085000  7.22587000  2.86574000
   2.86281000 20.03426000 10.05588000
   2.07847000 19.35060000 10.99322000
   5.11184000 11.72979000 15.27240000
   4.32888000 12.88202000 15.39111000
   0.53940000 10.77372000 14.75168000
   6.49129000 11.90997000 14.93829000
   2.88891000 11.75987000  0.24845000
   2.10404000 12.91327000  0.36934000
   3.94903000 18.76984000  1.61708000
   4.88416000 19.15897000  2.69885000
   1.66246000  5.68114000  9.18537000
   2.60768000  6.08304000 10.25453000
   6.25867000 18.74969000  2.72226000
   0.14782000 19.20959000  3.79056000
   3.95858000  5.11142000  5.55616000
   4.89861000  5.84768000  4.67983000
   1.63383000 18.15528000 13.10301000
   2.57278000 18.89096000 12.22262000
   6.27129000  6.07447000  5.02654000
   0.16587000  6.76113000  4.09269000
   3.91353000 15.31259000 15.41934000
   4.83904000 14.17641000 15.20929000
   1.65688000 15.33793000  0.33037000
   2.59735000 14.20733000  0.14596000
   6.21830000 14.35825000 14.86065000
   0.10895000 13.19802000 14.74354000
   2.90990000 -5.67420000 20.97982000
   1.97177000 -6.06641000 19.90186000
   5.22007000  7.31918000 13.44202000
   4.29057000  6.95841000 12.34599000
   0.59833000 -5.65475000 19.87667000
   6.70639000 -6.12355000 18.81366000
   2.88123000  8.02593000 17.02468000
   1.94965000  7.25465000 17.89806000
   5.21498000 -5.10642000  9.52141000
   4.27443000 -5.83807000 10.40272000
   0.58067000  7.00600000 17.56489000
   6.69202000  6.31197000 18.49896000
   2.91735000 -2.26154000  7.20187000
   1.97491000 -1.13376000  7.39371000
   5.20207000 -2.24949000 22.29689000
   4.26107000 -1.12161000 22.49262000
   0.60295000 -1.32021000  7.76659000
   6.70579000 -0.16844000  7.88618000
   1.68757000 -7.36667000 17.82602000
   2.46988000 -6.89640000 18.88727000
   6.26550000 -7.35326000 16.72417000
   0.31440000 -6.95506000 17.79951000
   3.97937000  5.66515000 10.27368000
   4.77803000  6.13660000 11.32590000
   1.67687000  6.08091000 20.05754000
   2.45376000  6.77815000 19.12033000
   6.25499000  5.10999000 20.60490000
   0.30221000  5.84786000 19.72252000
   3.98512000 -6.98204000 12.56834000
   4.76884000 -6.29672000 11.63237000
   1.67963000  1.31278000  7.29348000
   2.46619000  0.16096000  7.17287000
   6.25559000  2.25380000  7.86149000
   0.30747000  1.12640000  7.66601000
   3.96883000  1.32509000 22.38830000
   4.75460000  0.17232000 22.27283000
   4.59050000 21.23558000  5.71732000
   0.15599000 21.23471000  6.79889000
   1.77426000 19.97293000  5.92478000
   2.35642000  8.12914000 13.29432000
   4.61907000  7.40149000  1.36270000
   0.18687000  8.33587000  0.82566000
   1.80157000  8.21139000  2.35938000
   2.29439000 20.43074000  8.89716000
   4.53443000 10.52525000 15.52619000
   0.08471000  9.58439000 14.95368000
   1.73792000 10.98694000 14.40488000
   2.32027000 10.55750000  0.48186000
   4.37785000 17.95148000  0.71188000
   2.75907000 19.21628000  1.58077000
   2.08628000  4.85927000  8.28062000
   0.47011000  6.12019000  9.15969000
   6.83295000 17.96006000  1.78987000
   4.38355000  4.73709000  6.71922000
   2.76881000  4.85994000  5.18547000
   2.06010000 17.78450000 14.26678000
   0.44326000 17.90096000 12.73625000
   6.84104000  5.67009000  6.18200000
   4.35002000 16.50338000 15.16673000
   2.72555000 15.12449000 15.83109000
   2.08123000 16.52891000  0.05586000
   0.46700000 15.14707000  0.73522000
   6.79583000 15.55412000 14.64280000
   2.48295000 -4.85539000 21.88494000
   4.10004000 -6.12016000 21.01197000
   4.74187000  7.98696000 14.43848000
   6.43871000  6.95947000 13.41461000
   0.02707000 -4.85582000 20.80304000
   2.45929000  8.43679000 15.86751000
   4.06614000  8.25687000 17.41922000
   4.79017000 -4.73812000  8.35672000
   6.40514000 -4.85471000  9.89072000
   0.00789000  7.40089000 16.41151000
   2.49393000 -3.45501000  7.46419000
   4.10785000 -2.06591000  6.80058000
   4.77774000 -3.44350000 22.55584000
   6.39222000 -2.05470000 21.89421000
   0.03596000 -2.52190000  8.00413000
   2.25786000 -8.16903000 16.90190000
   6.68873000 -8.18259000 15.82481000
   5.07669000 -6.90512000 16.68758000
   4.54089000  4.85594000  9.35477000
   2.24965000  5.67336000 21.21130000
   6.68063000  4.74309000 21.76969000
   5.06561000  4.85295000 20.23655000
   4.55543000 -7.38242000 13.72567000
   2.24746000  2.51522000  7.05778000
   6.67960000  3.44812000  7.60415000
   5.06489000  2.05768000  8.26252000
   4.53693000  2.52567000 22.14458000
   3.97233000 10.28778000 12.89375000
 


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


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

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

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

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

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


 total amount of memory used by VASP on root node   287419. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      52448. kBytes
   fftplans  :      15911. kBytes
   grid      :      50577. kBytes
   one-center:        528. kBytes
   wavefun   :     137955. kBytes
 
     INWAV:  cpu time   16.6520: real time   16.6954
 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         1025 (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    0.0126: real time    0.0138


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


    POTLOK:  cpu time    0.7485: real time    0.7495
    SETDIJ:  cpu time    0.0399: real time    0.0555
    TRIAL :  cpu time   27.2949: real time   27.3366
    CORREC:  cpu time    8.7583: real time    8.7656
    CHARGE:  cpu time    1.9525: real time    1.9533
    --------------------------------------------
      LOOP:  cpu time   38.8507: real time   38.9173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187107E+04  (-0.1771825E-08)
 number of electron     677.9999983 magnetization       4.0000002
 augmentation part       47.4156178 magnetization       2.5867708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       544.27162797
  Ewald energy   TEWEN  =     31079.00529696
  -Hartree energ DENC   =    -63680.67702168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1802.13128481
  PAW double counting   =     59174.02529378   -58465.01155659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7225.96667670
  atomic energy  EATOM  =     35585.11441781
  ---------------------------------------------------
  free energy    TOTEN  =     -1187.10733364 eV

  energy without entropy =    -1187.10733364  energy(sigma->0) =    -1187.10733364


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




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


    POTLOK:  cpu time    0.7433: real time    0.7459
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time   27.2926: real time   27.3031
    CORREC:  cpu time    8.7875: real time    8.7923
    CHARGE:  cpu time    1.9404: real time    1.9413
    --------------------------------------------
      LOOP:  cpu time   38.7975: real time   38.8167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5573384E-08  (-0.1462146E-08)
 number of electron     677.9999983 magnetization       4.0000002
 augmentation part       47.4156196 magnetization       2.5867708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       544.27162797
  Ewald energy   TEWEN  =     31079.00529696
  -Hartree energ DENC   =    -63680.67662131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1802.13126505
  PAW double counting   =     59174.02606543   -58465.01233845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7225.96704709
  atomic energy  EATOM  =     35585.11441781
  ---------------------------------------------------
  free energy    TOTEN  =     -1187.10733363 eV

  energy without entropy =    -1187.10733363  energy(sigma->0) =    -1187.10733363


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


  average scaling for gradient   1.0585


 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 -42.5282       2 -42.5238       3 -42.5892       4 -42.5225       5 -42.5384
       6 -42.5610       7 -42.5410       8 -42.6068       9 -42.5330      10 -42.5248
      11 -42.4688      12 -42.5248      13 -42.5230      14 -42.4953      15 -42.5573
      16 -42.5517      17 -42.5323      18 -52.7032      19 -39.2810      20 -39.3470
      21 -39.2906      22 -39.2937      23 -39.3730      24 -39.2806      25 -39.2758
      26 -39.2860      27 -39.3381      28 -39.3106      29 -39.3108      30 -39.3001
      31 -39.3118      32 -39.3419      33 -39.2836      34 -39.2981      35 -39.3001
      36 -39.2836      37 -57.5462      38 -56.0693      39 -59.3365      40 -56.5565
      41 -57.6634      42 -56.2086      43 -57.5547      44 -56.0769      45 -59.3447
      46 -56.5657      47 -57.5619      48 -56.0865      49 -57.6399      50 -56.2365
      51 -59.3413      52 -56.6992      53 -57.5516      54 -56.0726      55 -59.3355
      56 -56.5568      57 -59.3732      58 -56.6251      59 -57.5432      60 -56.0652
      61 -59.3554      62 -56.5689      63 -59.3694      64 -56.5830      65 -57.5576
      66 -56.0757      67 -59.3926      68 -56.6340      69 -59.3386      70 -56.5623
      71 -57.7199      72 -56.1660      73 -59.3556      74 -56.5844      75 -59.3387
      76 -56.6556      77 -57.5741      78 -56.1001      79 -59.3885      80 -56.5955
      81 -59.3490      82 -56.5728      83 -57.5552      84 -56.0841      85 -59.3510
      86 -56.5773      87 -59.3438      88 -56.5624      89 -57.5650      90 -56.0883
      91 -57.5793      92 -56.0986      93 -59.3842      94 -56.5930      95 -57.6683
      96 -56.1441      97 -57.5608      98 -56.0883      99 -59.3512     100 -56.5711
     101 -57.5682     102 -56.0866     103 -57.5701     104 -56.0891     105 -59.3641
     106 -56.5820     107 -57.5489     108 -56.0711     109 -77.3299     110 -78.0898
     111 -77.7576     112 -77.9922     113 -77.3356     114 -78.0975     115 -77.7645
     116 -77.3381     117 -77.9626     118 -78.1254     119 -77.9027     120 -77.3330
     121 -78.0877     122 -77.7581     123 -78.1111     124 -77.7864     125 -77.3211
     126 -78.1111     127 -77.7770     128 -78.1229     129 -77.7911     130 -77.3474
     131 -78.1392     132 -77.8108     133 -78.0878     134 -77.7579     135 -77.4814
     136 -78.1043     137 -77.7757     138 -78.1583     139 -77.7812     140 -77.3475
     141 -78.2204     142 -77.7950     143 -78.0980     144 -77.7685     145 -77.3568
     146 -78.0991     147 -77.7703     148 -78.0958     149 -77.7646     150 -77.3427
     151 -77.3651     152 -78.1415     153 -77.8019     154 -77.4307     155 -77.3278
     156 -78.1020     157 -77.7655     158 -77.3584     159 -77.3562     160 -78.1138
     161 -77.7854     162 -77.3333     163 -77.1203
 
 
 
 E-fermi :  -2.2204     XC(G=0):  -4.5253     alpha+bet : -3.6616


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6964      1.00000
      2     -24.6766      1.00000
      3     -24.6582      1.00000
      4     -24.6450      1.00000
      5     -24.6416      1.00000
      6     -24.6343      1.00000
      7     -24.5597      1.00000
      8     -24.5426      1.00000
      9     -24.5303      1.00000
     10     -24.5211      1.00000
     11     -24.5171      1.00000
     12     -24.5084      1.00000
     13     -24.5076      1.00000
     14     -24.5052      1.00000
     15     -24.5023      1.00000
     16     -24.5002      1.00000
     17     -24.4982      1.00000
     18     -24.4909      1.00000
     19     -22.8885      1.00000
     20     -22.7984      1.00000
     21     -22.5945      1.00000
     22     -22.5552      1.00000
     23     -22.5171      1.00000
     24     -22.4946      1.00000
     25     -22.4876      1.00000
     26     -22.4829      1.00000
     27     -22.4730      1.00000
     28     -22.4694      1.00000
     29     -22.4611      1.00000
     30     -22.4557      1.00000
     31     -22.4390      1.00000
     32     -22.4321      1.00000
     33     -22.4302      1.00000
     34     -22.4231      1.00000
     35     -22.4104      1.00000
     36     -22.4052      1.00000
     37     -22.2390      1.00000
     38     -22.1716      1.00000
     39     -22.1470      1.00000
     40     -22.1455      1.00000
     41     -22.1302      1.00000
     42     -22.1152      1.00000
     43     -22.1135      1.00000
     44     -22.1109      1.00000
     45     -22.1079      1.00000
     46     -22.0968      1.00000
     47     -22.0932      1.00000
     48     -22.0915      1.00000
     49     -22.0866      1.00000
     50     -22.0851      1.00000
     51     -22.0843      1.00000
     52     -22.0825      1.00000
     53     -22.0717      1.00000
     54     -22.0670      1.00000
     55     -19.7134      1.00000
     56     -18.4700      1.00000
     57     -18.4431      1.00000
     58     -18.3697      1.00000
     59     -18.3557      1.00000
     60     -18.3448      1.00000
     61     -18.3423      1.00000
     62     -18.3310      1.00000
     63     -18.3204      1.00000
     64     -18.3153      1.00000
     65     -16.6129      1.00000
     66     -16.5909      1.00000
     67     -16.5531      1.00000
     68     -16.5390      1.00000
     69     -16.5282      1.00000
     70     -16.5253      1.00000
     71     -16.5159      1.00000
     72     -16.5042      1.00000
     73     -16.4991      1.00000
     74     -15.2360      1.00000
     75     -15.1898      1.00000
     76     -15.1280      1.00000
     77     -15.1016      1.00000
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    394       3.2989      0.00000
    395       3.3508      0.00000
    396       3.4382      0.00000
    397       3.5201      0.00000
    398       3.5302      0.00000
    399       3.5357      0.00000
    400       3.5411      0.00000
    401       3.5571      0.00000
    402       3.5661      0.00000
    403       3.5795      0.00000
    404       3.5935      0.00000
    405       3.6728      0.00000
    406       3.6931      0.00000
    407       3.7011      0.00000
    408       3.7147      0.00000
    409       3.7221      0.00000
    410       3.7626      0.00000
    411       3.7859      0.00000
    412       3.8093      0.00000
    413       3.9028      0.00000
    414       4.0158      0.00000
    415       4.1159      0.00000
    416       4.1435      0.00000
    417       4.1590      0.00000
    418       4.1646      0.00000
    419       4.1749      0.00000
    420       4.1898      0.00000
    421       4.2320      0.00000
    422       4.2723      0.00000
    423       4.2787      0.00000
    424       4.4211      0.00000
    425       4.4967      0.00000
    426       4.5374      0.00000
    427       4.6355      0.00000
    428       4.6527      0.00000
    429       4.6751      0.00000
    430       4.6934      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6769      1.00000
      2     -24.6608      1.00000
      3     -24.6578      1.00000
      4     -24.6450      1.00000
      5     -24.6416      1.00000
      6     -24.6343      1.00000
      7     -24.5429      1.00000
      8     -24.5303      1.00000
      9     -24.5213      1.00000
     10     -24.5183      1.00000
     11     -24.5169      1.00000
     12     -24.5084      1.00000
     13     -24.5052      1.00000
     14     -24.5024      1.00000
     15     -24.5005      1.00000
     16     -24.4983      1.00000
     17     -24.4911      1.00000
     18     -24.4909      1.00000
     19     -22.8071      1.00000
     20     -22.7156      1.00000
     21     -22.5905      1.00000
     22     -22.5554      1.00000
     23     -22.5129      1.00000
     24     -22.4946      1.00000
     25     -22.4876      1.00000
     26     -22.4828      1.00000
     27     -22.4730      1.00000
     28     -22.4694      1.00000
     29     -22.4611      1.00000
     30     -22.4557      1.00000
     31     -22.4390      1.00000
     32     -22.4321      1.00000
     33     -22.4301      1.00000
     34     -22.4231      1.00000
     35     -22.4103      1.00000
     36     -22.4051      1.00000
     37     -22.1833      1.00000
     38     -22.1480      1.00000
     39     -22.1437      1.00000
     40     -22.1302      1.00000
     41     -22.1216      1.00000
     42     -22.1136      1.00000
     43     -22.1109      1.00000
     44     -22.1093      1.00000
     45     -22.1078      1.00000
     46     -22.0968      1.00000
     47     -22.0932      1.00000
     48     -22.0915      1.00000
     49     -22.0866      1.00000
     50     -22.0851      1.00000
     51     -22.0842      1.00000
     52     -22.0825      1.00000
     53     -22.0717      1.00000
     54     -22.0669      1.00000
     55     -18.7964      1.00000
     56     -18.4565      1.00000
     57     -18.4347      1.00000
     58     -18.3695      1.00000
     59     -18.3556      1.00000
     60     -18.3447      1.00000
     61     -18.3423      1.00000
     62     -18.3310      1.00000
     63     -18.3203      1.00000
     64     -18.3153      1.00000
     65     -16.6042      1.00000
     66     -16.5848      1.00000
     67     -16.5527      1.00000
     68     -16.5389      1.00000
     69     -16.5280      1.00000
     70     -16.5253      1.00000
     71     -16.5159      1.00000
     72     -16.5041      1.00000
     73     -16.4991      1.00000
     74     -15.2197      1.00000
     75     -15.1775      1.00000
     76     -15.1271      1.00000
     77     -15.1015      1.00000
     78     -15.0898      1.00000
     79     -15.0778      1.00000
     80     -15.0483      1.00000
     81     -15.0358      1.00000
     82     -15.0341      1.00000
     83     -14.0263      1.00000
     84     -14.0086      1.00000
     85     -13.9889      1.00000
     86     -13.9780      1.00000
     87     -13.9739      1.00000
     88     -13.9696      1.00000
     89     -13.9585      1.00000
     90     -13.9534      1.00000
     91     -13.9506      1.00000
     92     -12.2766      1.00000
     93     -12.2628      1.00000
     94     -12.2004      1.00000
     95     -12.1957      1.00000
     96     -12.1826      1.00000
     97     -12.1777      1.00000
     98     -12.1635      1.00000
     99     -12.1552      1.00000
    100     -12.1467      1.00000
    101     -11.9138      1.00000
    102     -11.8969      1.00000
    103     -11.8923      1.00000
    104     -11.8791      1.00000
    105     -11.8773      1.00000
    106     -11.7792      1.00000
    107     -11.7720      1.00000
    108     -11.7677      1.00000
    109     -11.7540      1.00000
    110     -11.6315      1.00000
    111     -11.2415      1.00000
    112     -11.2227      1.00000
    113     -11.2038      1.00000
    114     -11.2012      1.00000
    115     -10.9733      1.00000
    116     -10.9367      1.00000
    117     -10.8624      1.00000
    118     -10.8565      1.00000
    119     -10.5124      1.00000
    120     -10.4916      1.00000
    121     -10.3426      1.00000
    122     -10.3091      1.00000
    123     -10.2941      1.00000
    124     -10.2858      1.00000
    125     -10.2275      1.00000
    126     -10.2169      1.00000
    127     -10.1782      1.00000
    128     -10.1738      1.00000
    129     -10.1083      1.00000
    130      -9.9720      1.00000
    131      -9.9486      1.00000
    132      -9.9198      1.00000
    133      -9.8845      1.00000
    134      -9.8708      1.00000
    135      -9.8616      1.00000
    136      -9.8578      1.00000
    137      -9.6960      1.00000
    138      -9.6744      1.00000
    139      -9.6515      1.00000
    140      -9.6439      1.00000
    141      -9.6355      1.00000
    142      -9.6311      1.00000
    143      -9.6240      1.00000
    144      -9.5475      1.00000
    145      -9.5430      1.00000
    146      -9.4166      1.00000
    147      -9.4123      1.00000
    148      -9.3224      1.00000
    149      -9.3152      1.00000
    150      -9.3100      1.00000
    151      -9.3038      1.00000
    152      -9.2755      1.00000
    153      -9.2739      1.00000
    154      -9.2278      1.00000
    155      -9.0820      1.00000
    156      -9.0566      1.00000
    157      -8.9894      1.00000
    158      -8.9777      1.00000
    159      -8.9237      1.00000
    160      -8.8919      1.00000
    161      -8.8759      1.00000
    162      -8.8502      1.00000
    163      -8.8476      1.00000
    164      -8.8472      1.00000
    165      -8.8237      1.00000
    166      -8.8055      1.00000
    167      -8.7955      1.00000
    168      -8.7910      1.00000
    169      -8.7876      1.00000
    170      -8.7567      1.00000
    171      -8.7536      1.00000
    172      -8.7505      1.00000
    173      -8.7181      1.00000
    174      -8.7139      1.00000
    175      -8.5995      1.00000
    176      -8.5956      1.00000
    177      -8.5829      1.00000
    178      -8.5744      1.00000
    179      -8.5666      1.00000
    180      -8.5665      1.00000
    181      -8.4669      1.00000
    182      -8.4388      1.00000
    183      -8.4080      1.00000
    184      -8.3716      1.00000
    185      -8.3669      1.00000
    186      -8.3103      1.00000
    187      -8.2902      1.00000
    188      -8.2893      1.00000
    189      -8.2753      1.00000
    190      -8.2322      1.00000
    191      -7.7628      1.00000
    192      -7.7033      1.00000
    193      -7.6577      1.00000
    194      -7.6363      1.00000
    195      -7.6302      1.00000
    196      -7.6212      1.00000
    197      -7.6090      1.00000
    198      -7.6007      1.00000
    199      -7.5706      1.00000
    200      -7.5341      1.00000
    201      -7.5283      1.00000
    202      -7.4966      1.00000
    203      -7.4816      1.00000
    204      -7.4716      1.00000
    205      -7.4677      1.00000
    206      -7.4599      1.00000
    207      -7.4546      1.00000
    208      -7.4493      1.00000
    209      -7.4417      1.00000
    210      -7.4329      1.00000
    211      -7.3528      1.00000
    212      -7.3308      1.00000
    213      -7.3269      1.00000
    214      -7.3208      1.00000
    215      -7.3070      1.00000
    216      -7.3022      1.00000
    217      -7.2904      1.00000
    218      -7.1788      1.00000
    219      -7.1185      1.00000
    220      -6.9792      1.00000
    221      -6.9676      1.00000
    222      -6.9519      1.00000
    223      -6.9369      1.00000
    224      -6.9164      1.00000
    225      -6.9130      1.00000
    226      -6.8561      1.00000
    227      -6.6425      1.00000
    228      -6.5901      1.00000
    229      -6.5248      1.00000
    230      -6.5151      1.00000
    231      -6.5086      1.00000
    232      -6.5007      1.00000
    233      -6.4955      1.00000
    234      -6.4886      1.00000
    235      -6.4814      1.00000
    236      -6.1155      1.00000
    237      -5.9740      1.00000
    238      -5.9087      1.00000
    239      -5.8945      1.00000
    240      -5.8539      1.00000
    241      -5.8204      1.00000
    242      -5.7678      1.00000
    243      -5.7078      1.00000
    244      -5.6872      1.00000
    245      -5.6424      1.00000
    246      -5.6198      1.00000
    247      -5.5977      1.00000
    248      -5.5562      1.00000
    249      -5.5450      1.00000
    250      -5.5419      1.00000
    251      -5.5263      1.00000
    252      -5.5140      1.00000
    253      -5.5118      1.00000
    254      -5.4252      1.00000
    255      -5.3806      1.00000
    256      -5.3317      1.00000
    257      -5.3220      1.00000
    258      -5.2988      1.00000
    259      -5.2868      1.00000
    260      -5.2577      1.00000
    261      -5.2374      1.00000
    262      -5.2330      1.00000
    263      -5.1956      1.00000
    264      -5.1223      1.00000
    265      -5.1049      1.00000
    266      -5.0986      1.00000
    267      -5.0083      1.00000
    268      -4.8846      1.00000
    269      -4.8711      1.00000
    270      -4.8127      1.00000
    271      -4.8020      1.00000
    272      -4.7877      1.00000
    273      -4.7873      1.00000
    274      -4.7651      1.00000
    275      -4.7280      1.00000
    276      -4.7146      1.00000
    277      -4.7049      1.00000
    278      -4.7029      1.00000
    279      -4.6885      1.00000
    280      -4.6853      1.00000
    281      -4.6517      1.00000
    282      -4.5959      1.00000
    283      -4.5405      1.00000
    284      -4.5211      1.00000
    285      -4.5063      1.00000
    286      -4.4755      1.00000
    287      -4.4661      1.00000
    288      -4.4552      1.00000
    289      -4.4493      1.00000
    290      -4.4427      1.00000
    291      -4.4337      1.00000
    292      -4.4211      1.00000
    293      -4.4139      1.00000
    294      -4.3795      1.00000
    295      -4.3691      1.00000
    296      -4.3616      1.00000
    297      -4.3565      1.00000
    298      -4.3451      1.00000
    299      -4.3406      1.00000
    300      -4.2881      1.00000
    301      -4.2176      1.00000
    302      -4.1217      1.00000
    303      -4.0138      1.00000
    304      -3.9983      1.00000
    305      -3.9859      1.00000
    306      -3.9690      1.00000
    307      -3.9662      1.00000
    308      -3.9581      1.00000
    309      -3.9535      1.00000
    310      -3.9426      1.00000
    311      -3.9406      1.00000
    312      -3.9319      1.00000
    313      -3.9240      1.00000
    314      -3.8886      1.00000
    315      -3.8761      1.00000
    316      -3.8699      1.00000
    317      -3.8561      1.00000
    318      -3.8533      1.00000
    319      -3.8037      1.00000
    320      -3.7865      1.00000
    321      -3.7230      1.00000
    322      -3.6892      1.00000
    323      -3.6746      1.00000
    324      -3.6430      1.00000
    325      -3.6314      1.00000
    326      -3.6097      1.00000
    327      -3.6020      1.00000
    328      -3.5678      1.00000
    329      -2.6876      1.00000
    330      -2.4884      1.00000
    331      -2.4333      1.00000
    332      -2.4210      1.00000
    333      -2.3885      1.00000
    334      -2.3832      1.00000
    335      -2.3584      1.00000
    336      -2.3551      1.00000
    337      -2.2952      1.00000
    338      -1.4541      0.00000
    339      -0.7721      0.00000
    340      -0.7149      0.00000
    341      -0.5101      0.00000
    342      -0.2151      0.00000
    343      -0.2039      0.00000
    344      -0.1968      0.00000
    345      -0.1876      0.00000
    346      -0.1811      0.00000
    347      -0.1765      0.00000
    348      -0.1650      0.00000
    349      -0.1481      0.00000
    350      -0.0562      0.00000
    351       0.3311      0.00000
    352       1.4814      0.00000
    353       1.4940      0.00000
    354       1.4991      0.00000
    355       1.5065      0.00000
    356       1.5128      0.00000
    357       1.5178      0.00000
    358       1.5226      0.00000
    359       1.5423      0.00000
    360       1.5520      0.00000
    361       1.5869      0.00000
    362       1.6869      0.00000
    363       1.6996      0.00000
    364       1.7081      0.00000
    365       1.7635      0.00000
    366       1.7738      0.00000
    367       1.7883      0.00000
    368       1.8038      0.00000
    369       1.8136      0.00000
    370       1.8209      0.00000
    371       1.8333      0.00000
    372       1.8357      0.00000
    373       1.8403      0.00000
    374       1.8733      0.00000
    375       2.0489      0.00000
    376       2.1236      0.00000
    377       2.1986      0.00000
    378       2.3951      0.00000
    379       2.4046      0.00000
    380       2.4348      0.00000
    381       2.4366      0.00000
    382       2.4939      0.00000
    383       2.5017      0.00000
    384       2.5051      0.00000
    385       2.7265      0.00000
    386       2.8129      0.00000
    387       3.2422      0.00000
    388       3.2832      0.00000
    389       3.3193      0.00000
    390       3.3576      0.00000
    391       3.3677      0.00000
    392       3.4353      0.00000
    393       3.4974      0.00000
    394       3.5096      0.00000
    395       3.5207      0.00000
    396       3.5320      0.00000
    397       3.5535      0.00000
    398       3.5766      0.00000
    399       3.6419      0.00000
    400       3.7805      0.00000
    401       3.7840      0.00000
    402       3.7939      0.00000
    403       3.8096      0.00000
    404       3.8173      0.00000
    405       3.8360      0.00000
    406       3.8812      0.00000
    407       3.9762      0.00000
    408       4.0936      0.00000
    409       4.1061      0.00000
    410       4.1173      0.00000
    411       4.1290      0.00000
    412       4.1432      0.00000
    413       4.1564      0.00000
    414       4.1876      0.00000
    415       4.2054      0.00000
    416       4.2239      0.00000
    417       4.2641      0.00000
    418       4.2773      0.00000
    419       4.3054      0.00000
    420       4.3257      0.00000
    421       4.3546      0.00000
    422       4.4136      0.00000
    423       4.5448      0.00000
    424       4.5495      0.00000
    425       4.5611      0.00000
    426       4.5937      0.00000
    427       4.6356      0.00000
    428       4.6610      0.00000
    429       4.6980      0.00000
    430       4.7461      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -24.6592      1.00000
      2     -24.6416      1.00000
      3     -24.6399      1.00000
      4     -24.6274      1.00000
      5     -24.6239      1.00000
      6     -24.6168      1.00000
      7     -24.5710      1.00000
      8     -24.5528      1.00000
      9     -24.5435      1.00000
     10     -24.5395      1.00000
     11     -24.5362      1.00000
     12     -24.5297      1.00000
     13     -24.5149      1.00000
     14     -24.4981      1.00000
     15     -24.4843      1.00000
     16     -24.4810      1.00000
     17     -24.4804      1.00000
     18     -24.4743      1.00000
     19     -22.8250      1.00000
     20     -22.7289      1.00000
     21     -22.6120      1.00000
     22     -22.5777      1.00000
     23     -22.5258      1.00000
     24     -22.5241      1.00000
     25     -22.5160      1.00000
     26     -22.5045      1.00000
     27     -22.4994      1.00000
     28     -22.4948      1.00000
     29     -22.4886      1.00000
     30     -22.4770      1.00000
     31     -22.4703      1.00000
     32     -22.4552      1.00000
     33     -22.4431      1.00000
     34     -22.4140      1.00000
     35     -22.4111      1.00000
     36     -22.3911      1.00000
     37     -22.1720      1.00000
     38     -22.1344      1.00000
     39     -22.1305      1.00000
     40     -22.1137      1.00000
     41     -22.1071      1.00000
     42     -22.0976      1.00000
     43     -22.0959      1.00000
     44     -22.0948      1.00000
     45     -22.0912      1.00000
     46     -22.0810      1.00000
     47     -22.0773      1.00000
     48     -22.0755      1.00000
     49     -22.0717      1.00000
     50     -22.0683      1.00000
     51     -22.0669      1.00000
     52     -22.0644      1.00000
     53     -22.0542      1.00000
     54     -22.0491      1.00000
     55     -18.7959      1.00000
     56     -18.4504      1.00000
     57     -18.4314      1.00000
     58     -18.3606      1.00000
     59     -18.3500      1.00000
     60     -18.3400      1.00000
     61     -18.3355      1.00000
     62     -18.3307      1.00000
     63     -18.3194      1.00000
     64     -18.3147      1.00000
     65     -16.5957      1.00000
     66     -16.5804      1.00000
     67     -16.5441      1.00000
     68     -16.5334      1.00000
     69     -16.5239      1.00000
     70     -16.5187      1.00000
     71     -16.5147      1.00000
     72     -16.5030      1.00000
     73     -16.4975      1.00000
     74     -15.2218      1.00000
     75     -15.1839      1.00000
     76     -15.1280      1.00000
     77     -15.1031      1.00000
     78     -15.0949      1.00000
     79     -15.0835      1.00000
     80     -15.0656      1.00000
     81     -15.0525      1.00000
     82     -15.0404      1.00000
     83     -14.0175      1.00000
     84     -13.9981      1.00000
     85     -13.9847      1.00000
     86     -13.9725      1.00000
     87     -13.9618      1.00000
     88     -13.9524      1.00000
     89     -13.9470      1.00000
     90     -13.9394      1.00000
     91     -13.9199      1.00000
     92     -12.3095      1.00000
     93     -12.2728      1.00000
     94     -12.2347      1.00000
     95     -12.2055      1.00000
     96     -12.2027      1.00000
     97     -12.1941      1.00000
     98     -12.1708      1.00000
     99     -12.1580      1.00000
    100     -12.1401      1.00000
    101     -11.9366      1.00000
    102     -11.9248      1.00000
    103     -11.9169      1.00000
    104     -11.8940      1.00000
    105     -11.8655      1.00000
    106     -11.8587      1.00000
    107     -11.8261      1.00000
    108     -11.8202      1.00000
    109     -11.7129      1.00000
    110     -11.5350      1.00000
    111     -11.3543      1.00000
    112     -11.3442      1.00000
    113     -11.1650      1.00000
    114     -11.1526      1.00000
    115     -11.0558      1.00000
    116     -11.0056      1.00000
    117     -10.9874      1.00000
    118     -10.7802      1.00000
    119     -10.4849      1.00000
    120     -10.4519      1.00000
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    275      -4.8315      1.00000
    276      -4.8129      1.00000
    277      -4.8099      1.00000
    278      -4.8009      1.00000
    279      -4.7761      1.00000
    280      -4.7712      1.00000
    281      -4.7563      1.00000
    282      -4.6479      1.00000
    283      -4.5832      1.00000
    284      -4.5665      1.00000
    285      -4.5010      1.00000
    286      -4.4884      1.00000
    287      -4.4860      1.00000
    288      -4.4739      1.00000
    289      -4.4727      1.00000
    290      -4.4550      1.00000
    291      -4.4424      1.00000
    292      -4.4121      1.00000
    293      -4.3679      1.00000
    294      -4.3645      1.00000
    295      -4.3512      1.00000
    296      -4.3462      1.00000
    297      -4.3392      1.00000
    298      -4.3312      1.00000
    299      -4.3277      1.00000
    300      -4.2882      1.00000
    301      -4.1320      1.00000
    302      -4.1063      1.00000
    303      -4.0355      1.00000
    304      -4.0208      1.00000
    305      -4.0124      1.00000
    306      -3.9973      1.00000
    307      -3.9911      1.00000
    308      -3.9872      1.00000
    309      -3.9788      1.00000
    310      -3.9664      1.00000
    311      -3.9630      1.00000
    312      -3.9008      1.00000
    313      -3.8941      1.00000
    314      -3.8874      1.00000
    315      -3.8826      1.00000
    316      -3.8781      1.00000
    317      -3.8736      1.00000
    318      -3.8534      1.00000
    319      -3.8455      1.00000
    320      -3.8208      1.00000
    321      -3.7877      1.00000
    322      -3.7442      1.00000
    323      -3.7328      1.00000
    324      -3.7296      1.00000
    325      -3.7229      1.00000
    326      -3.7108      1.00000
    327      -3.7022      1.00000
    328      -3.6881      1.00000
    329      -2.6477      1.00000
    330      -2.4630      1.00000
    331      -2.3819      1.00000
    332      -2.3726      1.00000
    333      -2.3672      1.00000
    334      -2.3605      1.00000
    335      -2.3587      1.00000
    336      -2.3483      1.00000
    337      -2.3458      1.00000
    338      -1.5173      0.00000
    339      -0.7742      0.00000
    340      -0.7121      0.00000
    341      -0.6063      0.00000
    342      -0.3117      0.00000
    343      -0.2764      0.00000
    344      -0.2669      0.00000
    345      -0.2579      0.00000
    346      -0.2270      0.00000
    347      -0.2124      0.00000
    348      -0.2070      0.00000
    349      -0.1790      0.00000
    350      -0.0607      0.00000
    351       0.3244      0.00000
    352       1.5133      0.00000
    353       1.5475      0.00000
    354       1.5553      0.00000
    355       1.5591      0.00000
    356       1.5700      0.00000
    357       1.5824      0.00000
    358       1.5923      0.00000
    359       1.6045      0.00000
    360       1.6343      0.00000
    361       1.8433      0.00000
    362       1.8654      0.00000
    363       1.8854      0.00000
    364       1.8930      0.00000
    365       1.9001      0.00000
    366       1.9119      0.00000
    367       1.9253      0.00000
    368       1.9321      0.00000
    369       1.9424      0.00000
    370       2.0840      0.00000
    371       2.1188      0.00000
    372       2.1732      0.00000
    373       2.1764      0.00000
    374       2.2357      0.00000
    375       2.2443      0.00000
    376       2.2529      0.00000
    377       2.3126      0.00000
    378       2.3706      0.00000
    379       2.4165      0.00000
    380       2.4525      0.00000
    381       2.6641      0.00000
    382       2.7785      0.00000
    383       2.9254      0.00000
    384       2.9312      0.00000
    385       2.9401      0.00000
    386       2.9545      0.00000
    387       2.9999      0.00000
    388       3.0908      0.00000
    389       3.1102      0.00000
    390       3.1353      0.00000
    391       3.2238      0.00000
    392       3.2661      0.00000
    393       3.2851      0.00000
    394       3.3005      0.00000
    395       3.3578      0.00000
    396       3.4432      0.00000
    397       3.5266      0.00000
    398       3.5355      0.00000
    399       3.5364      0.00000
    400       3.5441      0.00000
    401       3.5618      0.00000
    402       3.5682      0.00000
    403       3.5829      0.00000
    404       3.6004      0.00000
    405       3.6760      0.00000
    406       3.6949      0.00000
    407       3.7027      0.00000
    408       3.7174      0.00000
    409       3.7262      0.00000
    410       3.7682      0.00000
    411       3.7948      0.00000
    412       3.8125      0.00000
    413       3.9174      0.00000
    414       4.0410      0.00000
    415       4.1174      0.00000
    416       4.1455      0.00000
    417       4.1599      0.00000
    418       4.1671      0.00000
    419       4.1763      0.00000
    420       4.1935      0.00000
    421       4.2384      0.00000
    422       4.2799      0.00000
    423       4.2853      0.00000
    424       4.4446      0.00000
    425       4.4995      0.00000
    426       4.5559      0.00000
    427       4.6404      0.00000
    428       4.6730      0.00000
    429       4.6793      0.00000
    430       4.7172      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   9.729  -0.003  -0.001   0.001  -0.009  -0.002   0.003
  9.729  31.158  -0.016  -0.005   0.006  -0.032  -0.009   0.012
 -0.003  -0.016   6.873  -0.001  -0.002  10.339  -0.001  -0.005
 -0.001  -0.005  -0.001   6.865  -0.000  -0.001  10.323   0.000
  0.001   0.006  -0.002  -0.000   6.870  -0.005   0.000  10.333
 -0.009  -0.032  10.339  -0.001  -0.005  14.608  -0.002  -0.009
 -0.002  -0.009  -0.001  10.323   0.000  -0.002  14.581   0.000
  0.003   0.012  -0.005   0.000  10.333  -0.009   0.000  14.597
 -0.003  -0.008   0.006   0.000  -0.009   0.007   0.000  -0.010
 -0.001  -0.002  -0.003  -0.009   0.000  -0.003  -0.011   0.000
 -0.004  -0.010   0.006  -0.004  -0.003   0.007  -0.005  -0.003
  0.000   0.000   0.000   0.003  -0.001   0.000   0.004  -0.001
 -0.002  -0.005   0.011   0.001   0.002   0.013   0.001   0.002
 pseudopotential strength for first ion, spin component:           2
  3.016   9.729  -0.003  -0.001   0.001  -0.009  -0.002   0.003
  9.729  31.158  -0.016  -0.005   0.006  -0.032  -0.009   0.012
 -0.003  -0.016   6.873  -0.001  -0.002  10.339  -0.001  -0.005
 -0.001  -0.005  -0.001   6.865  -0.000  -0.001  10.323   0.000
  0.001   0.006  -0.002  -0.000   6.870  -0.005   0.000  10.333
 -0.009  -0.032  10.339  -0.001  -0.005  14.608  -0.002  -0.009
 -0.002  -0.009  -0.001  10.323   0.000  -0.002  14.581   0.000
  0.003   0.012  -0.005   0.000  10.333  -0.009   0.000  14.597
 -0.003  -0.008   0.006   0.000  -0.009   0.007   0.000  -0.010
 -0.001  -0.002  -0.003  -0.009   0.000  -0.003  -0.011   0.000
 -0.004  -0.010   0.006  -0.004  -0.003   0.007  -0.005  -0.003
  0.000   0.000   0.000   0.003  -0.001   0.000   0.004  -0.001
 -0.002  -0.005   0.011   0.001   0.002   0.013   0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  0.951  -0.044   0.048   0.012  -0.019  -0.008  -0.002   0.002   0.030   0.012   0.026  -0.011   0.029
 -0.044   0.002  -0.003  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.001   0.001  -0.001
  0.048  -0.003   0.081   0.006   0.019  -0.009  -0.001  -0.002  -0.021   0.006  -0.017  -0.006  -0.023
  0.012  -0.001   0.006   0.127  -0.005  -0.001  -0.014   0.001  -0.007  -0.003   0.013   0.000  -0.007
 -0.019   0.001   0.019  -0.005   0.117  -0.002   0.001  -0.013   0.004  -0.006   0.003  -0.010   0.013
 -0.008   0.000  -0.009  -0.001  -0.002   0.001   0.000   0.000   0.002  -0.001   0.002   0.001   0.002
 -0.002   0.000  -0.001  -0.014   0.001   0.000   0.002  -0.000   0.001   0.000  -0.001   0.000   0.001
  0.002  -0.000  -0.002   0.001  -0.013   0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001  -0.001
  0.030  -0.001  -0.021  -0.007   0.004   0.002   0.001  -0.001   0.018   0.000   0.004   0.007   0.011
  0.012  -0.001   0.006  -0.003  -0.006  -0.001   0.000   0.001   0.000   0.015  -0.006   0.015  -0.001
  0.026  -0.001  -0.017   0.013   0.003   0.002  -0.001  -0.000   0.004  -0.006   0.024  -0.011   0.006
 -0.011   0.001  -0.006   0.000  -0.010   0.001   0.000   0.001   0.007   0.015  -0.011   0.049   0.003
  0.029  -0.001  -0.023  -0.007   0.013   0.002   0.001  -0.001   0.011  -0.001   0.006   0.003   0.022
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.139   0.160   0.070   0.369
  2        0.139   0.160   0.070   0.369
  3        0.139   0.160   0.070   0.368
  4        0.139   0.160   0.070   0.369
  5        0.138   0.159   0.069   0.367
  6        0.139   0.160   0.070   0.368
  7        0.139   0.160   0.070   0.369
  8        0.138   0.159   0.069   0.366
  9        0.139   0.160   0.070   0.369
 10        0.139   0.160   0.070   0.369
 11        0.141   0.164   0.072   0.378
 12        0.139   0.161   0.070   0.370
 13        0.139   0.160   0.070   0.369
 14        0.141   0.165   0.073   0.379
 15        0.139   0.160   0.070   0.369
 16        0.139   0.160   0.070   0.369
 17        0.139   0.160   0.070   0.368
 18        0.401   0.576   6.137   7.114
 19        0.637   0.048   0.000   0.685
 20        0.636   0.048   0.000   0.684
 21        0.638   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.638   0.048   0.000   0.685
 26        0.638   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.638   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.638   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.638   0.048   0.000   0.686
 37        0.849   1.716   0.000   2.565
 38        0.873   1.780   0.000   2.653
 39        0.861   1.688   0.000   2.549
 40        0.860   1.776   0.000   2.636
 41        0.850   1.721   0.000   2.571
 42        0.872   1.777   0.000   2.649
 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   1.716   0.000   2.565
 48        0.873   1.780   0.000   2.653
 49        0.849   1.718   0.000   2.567
 50        0.874   1.775   0.000   2.649
 51        0.863   1.698   0.000   2.561
 52        0.862   1.772   0.000   2.634
 53        0.849   1.716   0.000   2.565
 54        0.873   1.780   0.000   2.652
 55        0.861   1.688   0.000   2.549
 56        0.860   1.775   0.000   2.635
 57        0.861   1.687   0.000   2.548
 58        0.859   1.775   0.000   2.634
 59        0.849   1.716   0.000   2.566
 60        0.873   1.780   0.000   2.653
 61        0.861   1.688   0.000   2.549
 62        0.860   1.776   0.000   2.637
 63        0.861   1.687   0.000   2.548
 64        0.860   1.775   0.000   2.635
 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   2.550
 68        0.860   1.778   0.000   2.637
 69        0.861   1.687   0.000   2.548
 70        0.860   1.775   0.000   2.635
 71        0.851   1.713   0.000   2.563
 72        0.874   1.781   0.000   2.655
 73        0.861   1.688   0.000   2.549
 74        0.860   1.776   0.000   2.636
 75        0.862   1.690   0.000   2.552
 76        0.862   1.777   0.000   2.639
 77        0.849   1.716   0.000   2.565
 78        0.873   1.780   0.000   2.653
 79        0.859   1.680   0.000   2.540
 80        0.859   1.770   0.000   2.629
 81        0.861   1.688   0.000   2.549
 82        0.860   1.776   0.000   2.636
 83        0.851   1.721   0.000   2.572
 84        0.873   1.782   0.000   2.655
 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   2.566
 90        0.873   1.780   0.000   2.653
 91        0.849   1.717   0.000   2.566
 92        0.873   1.781   0.000   2.654
 93        0.861   1.687   0.000   2.548
 94        0.860   1.776   0.000   2.636
 95        0.850   1.714   0.000   2.565
 96        0.873   1.782   0.000   2.655
 97        0.849   1.714   0.000   2.562
 98        0.872   1.776   0.000   2.648
 99        0.861   1.687   0.000   2.548
100        0.860   1.776   0.000   2.636
101        0.849   1.716   0.000   2.565
102        0.873   1.780   0.000   2.653
103        0.849   1.717   0.000   2.566
104        0.873   1.781   0.000   2.653
105        0.861   1.687   0.000   2.549
106        0.860   1.776   0.000   2.636
107        0.849   1.717   0.000   2.566
108        0.873   1.781   0.000   2.654
109        1.546   3.612   0.000   5.158
110        1.563   3.639   0.000   5.202
111        1.569   3.593   0.000   5.162
112        1.551   3.580   0.000   5.131
113        1.546   3.613   0.000   5.159
114        1.563   3.639   0.000   5.202
115        1.569   3.593   0.000   5.162
116        1.546   3.612   0.000   5.158
117        1.553   3.561   0.000   5.114
118        1.563   3.647   0.000   5.210
119        1.576   3.559   0.000   5.134
120        1.546   3.612   0.000   5.158
121        1.563   3.638   0.000   5.201
122        1.569   3.593   0.000   5.161
123        1.563   3.638   0.000   5.201
124        1.569   3.592   0.000   5.162
125        1.546   3.612   0.000   5.158
126        1.563   3.639   0.000   5.202
127        1.569   3.593   0.000   5.162
128        1.563   3.639   0.000   5.202
129        1.569   3.592   0.000   5.161
130        1.546   3.613   0.000   5.159
131        1.563   3.638   0.000   5.201
132        1.569   3.594   0.000   5.163
133        1.563   3.638   0.000   5.201
134        1.569   3.592   0.000   5.161
135        1.546   3.610   0.000   5.156
136        1.563   3.639   0.000   5.202
137        1.569   3.593   0.000   5.162
138        1.566   3.618   0.000   5.184
139        1.570   3.591   0.000   5.161
140        1.546   3.612   0.000   5.158
141        1.564   3.600   0.000   5.164
142        1.569   3.599   0.000   5.168
143        1.563   3.639   0.000   5.202
144        1.569   3.593   0.000   5.162
145        1.547   3.617   0.000   5.165
146        1.563   3.639   0.000   5.202
147        1.569   3.592   0.000   5.161
148        1.563   3.639   0.000   5.202
149        1.569   3.593   0.000   5.161
150        1.546   3.613   0.000   5.159
151        1.546   3.612   0.000   5.158
152        1.562   3.639   0.000   5.201
153        1.569   3.593   0.000   5.162
154        1.547   3.612   0.000   5.159
155        1.546   3.610   0.000   5.156
156        1.563   3.639   0.000   5.201
157        1.569   3.592   0.000   5.161
158        1.546   3.612   0.000   5.158
159        1.546   3.612   0.000   5.158
160        1.563   3.639   0.000   5.202
161        1.569   3.593   0.000   5.161
162        1.546   3.612   0.000   5.158
163        1.602   3.265   0.000   4.867
------------------------------------------------
tot      162.050 327.730   7.330 497.110
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000  -0.000  -0.000   0.000
  6       -0.000  -0.000  -0.000  -0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000  -0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11       -0.000  -0.000  -0.000  -0.000
 12       -0.000  -0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000  -0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000  -0.000  -0.000  -0.000
 18        0.013   0.010   2.920   2.943
 19        0.000  -0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000  -0.000   0.000  -0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.001   0.000   0.002
 42        0.001   0.001   0.000   0.002
 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        0.000   0.002   0.000   0.003
 50        0.001   0.004   0.000   0.004
 51        0.000   0.001   0.000   0.002
 52        0.002   0.007   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  -0.001   0.000  -0.001
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.003   0.000   0.003
 72        0.000   0.002   0.000   0.002
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.001   0.005   0.000   0.006
 76        0.000   0.001   0.000   0.002
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79        0.000   0.001   0.000   0.001
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000  -0.000   0.000  -0.000
 88        0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000   0.001   0.000   0.001
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102       -0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   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   0.048   0.000   0.053
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   0.048   0.000   0.054
118        0.000   0.004   0.000   0.005
119        0.006   0.058   0.000   0.064
120       -0.000  -0.000   0.000  -0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127        0.000   0.000   0.000   0.000
128        0.000  -0.000   0.000  -0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.000  -0.000   0.000  -0.000
132        0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135        0.000   0.002   0.000   0.002
136        0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.007   0.041   0.000   0.048
139        0.000   0.015   0.000   0.015
140       -0.000  -0.000   0.000  -0.000
141        0.001  -0.002   0.000  -0.002
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   0.000   0.000   0.000
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  -0.001   0.000  -0.001
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
163        0.007   0.485   0.000   0.491
------------------------------------------------
tot        0.052   0.739   2.919   3.710
 
    FORLOC:  cpu time    0.1278: real time    0.1278
    FORNL :  cpu time   34.5596: real time   34.6002
    STRESS:  cpu time   41.3460: real time   41.3748
    FORCOR:  cpu time    0.7879: real time    0.7887
    OFIELD:  cpu time    0.0017: real time    0.0021

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

         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)  -12.39185

 E6    (eV) :    -8.3676
 E8    (eV) :    -4.0242
 % E8        : 32.47
    FORVDW:  cpu time    1.5717: real time    1.7941

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   544.27163   544.27163   544.27163
  Ewald   48291.08127 -7884.17841 -9328.10493   155.46686   620.69446    15.05060
  Hartree 54685.57282  5236.52538  3758.57817    90.84244   626.88141    41.33184
  E(xc)   -2918.41452 -2939.20130 -2939.42650     0.02607     0.15238     0.21840
  Local  ************ -6039.36592 -3103.26012  -239.38080 -1250.48690   -60.40478
  n-local -1602.95895 -1549.72207 -1548.37502     0.59465    -0.42697    -0.80321
  augment   389.69085   386.57485   385.27927    -0.86603     0.29354     0.43732
  Kinetic 11953.96523 12246.93000 12233.63841    -7.94189     3.10593     4.90533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.05557    -5.29199    -5.20455     0.02086    -0.03083     0.01282
  -------------------------------------------------------------------------------------
  Total      -0.42888    -3.45785    -2.60365    -1.23784     0.18303     0.74831
  in kB      -0.16894    -1.36206    -1.02559    -0.48759     0.07209     0.29476
  external pressure =       -0.85 kB  Pullay stress =        0.00 kB


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

  length of vectors
     6.889800000 26.103900000 26.119100000     0.145142322  0.044242886  0.044217088


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.630E+01 0.771E+02 0.256E+02   0.573E+01 -.756E+02 -.252E+02   0.668E+00 -.188E+01 -.493E+00
   -.615E+01 -.175E+02 -.783E+02   0.559E+01 0.171E+02 0.768E+02   0.655E+00 0.492E+00 0.188E+01
   0.704E+01 0.502E+02 -.579E+02   -.639E+01 -.491E+02 0.569E+02   -.782E+00 -.142E+01 0.128E+01
   0.602E+01 0.612E+02 -.560E+02   -.546E+01 -.601E+02 0.549E+02   -.643E+00 -.135E+01 0.133E+01
   0.599E+01 -.769E+02 -.275E+02   -.545E+01 0.754E+02 0.272E+02   -.629E+00 0.190E+01 0.447E+00
   0.603E+01 -.713E+02 -.176E+02   -.543E+01 0.698E+02 0.171E+02   -.702E+00 0.188E+01 0.595E+00
   0.610E+01 0.208E+02 0.845E+02   -.556E+01 -.204E+02 -.830E+02   -.643E+00 -.473E+00 -.185E+01
   0.543E+01 0.853E+01 0.792E+02   -.493E+01 -.802E+01 -.777E+02   -.598E+00 -.642E+00 -.186E+01
   -.605E+01 -.607E+02 0.551E+02   0.550E+01 0.596E+02 -.540E+02   0.650E+00 0.138E+01 -.139E+01
   -.603E+01 -.604E+02 0.548E+02   0.548E+01 0.592E+02 -.537E+02   0.651E+00 0.140E+01 -.136E+01
   0.273E+01 0.988E+02 0.156E+02   -.342E+01 -.973E+02 -.151E+02   0.826E+00 -.190E+01 -.674E+00
   -.633E+01 0.766E+02 0.258E+02   0.575E+01 -.751E+02 -.253E+02   0.675E+00 -.186E+01 -.544E+00
   -.625E+01 -.176E+02 -.789E+02   0.568E+01 0.172E+02 0.774E+02   0.661E+00 0.492E+00 0.189E+01
   -.198E+02 -.768E+01 -.106E+03   0.191E+02 0.679E+01 0.105E+03   0.750E+00 0.107E+01 0.185E+01
   0.618E+01 0.664E+02 -.494E+02   -.563E+01 -.653E+02 0.483E+02   -.645E+00 -.136E+01 0.141E+01
   0.605E+01 -.845E+02 -.265E+02   -.550E+01 0.830E+02 0.261E+02   -.641E+00 0.185E+01 0.510E+00
   0.613E+01 0.210E+02 0.761E+02   -.558E+01 -.206E+02 -.746E+02   -.630E+00 -.521E+00 -.188E+01
   0.662E+02 -.151E+03 0.933E+02   -.661E+02 0.151E+03 -.945E+02   -.711E+00 -.788E+00 0.214E+01
   0.541E+02 -.377E+02 0.139E+02   -.597E+02 0.393E+02 -.141E+02   0.567E+01 -.160E+01 0.228E+00
   0.547E+02 -.311E+02 0.230E+02   -.603E+02 0.328E+02 -.232E+02   0.568E+01 -.169E+01 0.204E+00
   0.539E+02 0.319E+02 0.269E+02   -.596E+02 -.329E+02 -.282E+02   0.567E+01 0.998E+00 0.129E+01
   0.539E+02 0.296E+02 0.263E+02   -.596E+02 -.306E+02 -.276E+02   0.567E+01 0.102E+01 0.130E+01
   0.544E+02 -.784E+01 -.450E+02   -.601E+02 0.722E+01 0.464E+02   0.574E+01 0.614E+00 -.138E+01
   0.539E+02 0.622E+01 -.404E+02   -.595E+02 -.683E+01 0.419E+02   0.567E+01 0.611E+00 -.153E+01
   -.541E+02 0.372E+02 -.146E+02   0.597E+02 -.388E+02 0.148E+02   -.567E+01 0.161E+01 -.234E+00
   -.539E+02 -.311E+02 -.230E+02   0.596E+02 0.321E+02 0.243E+02   -.567E+01 -.101E+01 -.129E+01
   -.522E+02 -.177E+02 0.358E+02   0.579E+02 0.183E+02 -.373E+02   -.571E+01 -.572E+00 0.148E+01
   0.540E+02 -.390E+02 0.142E+02   -.596E+02 0.406E+02 -.144E+02   0.567E+01 -.161E+01 0.235E+00
   0.540E+02 0.366E+02 0.197E+02   -.597E+02 -.377E+02 -.210E+02   0.566E+01 0.104E+01 0.127E+01
   0.538E+02 0.728E+01 -.395E+02   -.595E+02 -.790E+01 0.410E+02   0.567E+01 0.623E+00 -.152E+01
   -.540E+02 0.356E+02 -.155E+02   0.596E+02 -.372E+02 0.157E+02   -.567E+01 0.160E+01 -.238E+00
   -.543E+02 0.455E+02 -.104E+02   0.600E+02 -.471E+02 0.105E+02   -.568E+01 0.163E+01 -.170E+00
   -.541E+02 -.277E+02 -.317E+02   0.597E+02 0.287E+02 0.330E+02   -.567E+01 -.100E+01 -.128E+01
   -.540E+02 -.340E+02 -.250E+02   0.596E+02 0.350E+02 0.263E+02   -.567E+01 -.102E+01 -.128E+01
   -.538E+02 -.493E+01 0.412E+02   0.595E+02 0.554E+01 -.427E+02   -.567E+01 -.614E+00 0.152E+01
   -.539E+02 -.526E+01 0.395E+02   0.596E+02 0.587E+01 -.410E+02   -.567E+01 -.611E+00 0.151E+01
   0.904E+01 0.104E+02 0.856E+02   -.732E+01 -.135E+02 -.894E+02   -.172E+01 0.312E+01 0.392E+01
   0.102E+03 -.659E+02 0.298E+02   -.104E+03 0.669E+02 -.295E+02   0.199E+01 -.984E+00 -.246E+00
   0.250E+02 0.101E+03 0.101E+03   -.283E+02 -.103E+03 -.106E+03   0.336E+01 0.215E+01 0.488E+01
   -.213E+02 0.407E+02 0.365E+02   0.206E+02 -.410E+02 -.372E+02   0.728E+00 0.377E+00 0.764E+00
   0.220E+02 0.754E+02 0.126E+03   -.200E+02 -.787E+02 -.130E+03   -.203E+01 0.330E+01 0.448E+01
   0.107E+03 -.328E+02 0.650E+02   -.110E+03 0.340E+02 -.651E+02   0.220E+01 -.113E+01 0.125E+00
   0.860E+01 0.700E+02 -.476E+02   -.689E+01 -.718E+02 0.522E+02   -.171E+01 0.180E+01 -.466E+01
   0.101E+03 0.620E+02 0.475E+02   -.103E+03 -.623E+02 -.484E+02   0.200E+01 0.275E+00 0.984E+00
   0.252E+02 0.361E+02 -.133E+03   -.285E+02 -.392E+02 0.138E+03   0.338E+01 0.312E+01 -.432E+01
   -.214E+02 0.118E+02 -.482E+02   0.207E+02 -.123E+02 0.489E+02   0.724E+00 0.468E+00 -.706E+00
   0.888E+01 0.630E+02 -.503E+02   -.718E+01 -.648E+02 0.549E+02   -.172E+01 0.179E+01 -.466E+01
   0.101E+03 0.514E+02 0.437E+02   -.103E+03 -.517E+02 -.446E+02   0.200E+01 0.294E+00 0.996E+00
   -.168E+02 -.133E+03 -.736E+02   0.186E+02 0.139E+03 0.724E+02   -.182E+01 -.519E+01 0.123E+01
   0.956E+02 -.496E+02 -.942E+02   -.979E+02 0.490E+02 0.946E+02   0.223E+01 0.618E+00 -.469E+00
   0.427E+02 -.163E+03 0.816E+01   -.459E+02 0.168E+03 -.752E+01   0.313E+01 -.507E+01 -.638E+00
   -.323E+02 -.930E+02 -.969E+01   0.317E+02 0.937E+02 0.959E+01   0.535E+00 -.755E+00 0.925E-01
   0.869E+01 -.800E+02 -.338E+02   -.699E+01 0.849E+02 0.330E+02   -.170E+01 -.494E+01 0.783E+00
   0.101E+03 0.596E+01 -.740E+02   -.103E+03 -.664E+01 0.747E+02   0.200E+01 0.701E+00 -.762E+00
   -.248E+02 -.102E+03 -.105E+03   0.282E+02 0.104E+03 0.110E+03   -.336E+01 -.216E+01 -.488E+01
   0.216E+02 -.432E+02 -.398E+02   -.209E+02 0.435E+02 0.405E+02   -.727E+00 -.375E+00 -.773E+00
   -.248E+02 -.834E+02 -.820E+02   0.282E+02 0.855E+02 0.867E+02   -.335E+01 -.219E+01 -.476E+01
   0.238E+02 -.169E+02 -.138E+02   -.232E+02 0.172E+02 0.144E+02   -.634E+00 -.345E+00 -.634E+00
   -.894E+01 -.131E+02 -.884E+02   0.722E+01 0.161E+02 0.923E+02   0.172E+01 -.310E+01 -.392E+01
   -.101E+03 0.634E+02 -.327E+02   0.103E+03 -.644E+02 0.324E+02   -.200E+01 0.991E+00 0.244E+00
   -.249E+02 -.307E+02 0.148E+03   0.283E+02 0.338E+02 -.152E+03   -.338E+01 -.314E+01 0.432E+01
   0.214E+02 -.749E+01 0.639E+02   -.207E+02 0.799E+01 -.646E+02   -.728E+00 -.488E+00 0.712E+00
   -.247E+02 -.510E+02 0.140E+03   0.280E+02 0.541E+02 -.144E+03   -.338E+01 -.313E+01 0.434E+01
   0.220E+02 -.230E+02 0.569E+02   -.213E+02 0.235E+02 -.576E+02   -.732E+00 -.481E+00 0.732E+00
   -.873E+01 -.654E+02 0.633E+02   0.702E+01 0.672E+02 -.680E+02   0.172E+01 -.183E+01 0.468E+01
   -.101E+03 -.583E+02 -.317E+02   0.103E+03 0.586E+02 0.326E+02   -.201E+01 -.302E+00 -.984E+00
   -.244E+02 0.109E+03 -.472E+02   0.277E+02 -.114E+03 0.466E+02   -.328E+01 0.528E+01 0.652E+00
   0.188E+02 0.149E+02 -.299E+02   -.182E+02 -.157E+02 0.297E+02   -.606E+00 0.756E+00 0.112E+00
   -.251E+02 0.140E+03 -.411E+02   0.285E+02 -.146E+03 0.406E+02   -.338E+01 0.530E+01 0.472E+00
   0.216E+02 0.554E+02 -.203E+02   -.209E+02 -.562E+02 0.203E+02   -.711E+00 0.850E+00 0.299E-01
   -.114E+02 0.463E+02 0.218E+02   0.959E+01 -.513E+02 -.211E+02   0.184E+01 0.500E+01 -.705E+00
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 -----------------------------------------------------------------------------------------------
   0.855E+01 0.912E+01 -.187E+02   0.000E+00 0.148E-11 0.114E-12   -.855E+01 -.912E+01 0.187E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.19879     20.79250      7.11331         0.000650      0.000296      0.001539
      3.22579      8.83149      1.05424         0.001198      0.002764     -0.002745
      1.31071     16.56522     15.70545        -0.011344      0.004452     -0.000963
      5.93235     16.58745      0.59669         0.006620      0.009019     -0.006929
      1.34089     18.38845      0.38997        -0.001996      0.004461     -0.001625
      5.93884      5.30460      7.96058         0.000587     -0.002313     -0.001017
      1.34408      4.24253      6.49159        -0.001289      0.002662      0.007825
      5.90391     17.29096     14.04349        -0.006682     -0.004347     -0.000224
      0.92827     -3.49467     22.01459         0.002148      0.001674     -0.001164
      5.53214     -3.50777      6.92420         0.001806     -0.001130      0.001922
      0.92438      7.78466     14.65774         0.010092      0.002609     -0.004450
      5.52326     -5.29662     22.19907         0.001123     -0.000630     -0.000061
      0.94028     -4.24661      8.57951        -0.000062      0.001637      0.000360
      5.47369      8.79320     16.10721         0.008645     -0.012886      0.004238
      3.64015      3.49723      8.13984        -0.007030      0.003269      0.004316
      3.65140     -7.73853     15.50730        -0.004620     -0.004713      0.001679
      3.63601      4.24621     21.54857         0.009590      0.002760     -0.004838
      3.31741      9.60853     14.23565        -0.007944     -0.019820      0.007313
      3.33633     20.27876      3.67963         0.008417     -0.003249     -0.002082
      1.08085      7.23866     11.23299         0.011537      0.000423      0.002831
      3.35720      6.12951      3.21276         0.005008     -0.000350     -0.000013
      1.03331     19.16257     10.75108         0.003393     -0.000643      0.001588
      3.27696     12.76845     15.64795         0.003064     -0.004449     -0.003675
      1.05851     12.79754      0.65219         0.006350      0.004961     -0.002918
      1.19424     18.90998      3.83159        -0.005259      0.003887      0.000816
      1.21153      6.94621      4.33459        -0.003288      0.001972     -0.002515
      1.15826     13.30773     14.47331        -0.003407     -0.004924      0.004793
      5.65982     -5.82470     18.77236         0.004506      0.000436      0.000347
      5.64652      6.12126     18.26014         0.004012      0.002108     -0.011230
      5.66031     -0.28628      8.16788         0.004264      0.004054      0.000306
      3.51653     -7.19528     18.92870        -0.008296      0.000154      0.001039
      5.82311      5.83123     11.35603        -0.010798      0.010179      0.000155
      3.49998      6.96299     19.35999        -0.009010      0.015633      0.001343
      5.81448     -6.10886     11.87311        -0.008447     -0.004566      0.000493
      3.51177      0.27771      6.89082        -0.006000      0.000029      0.000747
      5.80055      0.28816     21.99212        -0.003457     -0.003551     -0.002302
      5.16335     20.44214      4.78657        -0.007006      0.003390     -0.003323
      4.38330     19.98055      3.71968        -0.005357      0.000508     -0.005714
      0.58409     20.41835      5.89168        -0.002471      0.005844      0.004518
      6.53710     20.03112      4.81093         0.006399     -0.003421     -0.004435
      2.92216      7.36926     12.32604        -0.002960      0.008840      0.001697
      2.12376      6.92641     11.26746        -0.002575      0.020627      0.006684
      5.18814      6.99892      2.51879        -0.009527     -0.006321     -0.000985
      4.40344      6.31325      3.45335        -0.004768     -0.003400     -0.005024
      0.61158      7.96160      1.98872         0.001065      0.004561     -0.010900
      6.56085      7.22587      2.86574         0.004581     -0.002249      0.001773
      2.86281     20.03426     10.05588        -0.015551     -0.007276     -0.001588
      2.07847     19.35060     10.99322        -0.009564     -0.002227     -0.005944
      5.11184     11.72979     15.27240         0.000005     -0.000778      0.015813
      4.32888     12.88202     15.39111        -0.008322     -0.011073      0.000433
      0.53940     10.77372     14.75168         0.005660     -0.010270     -0.003733
      6.49129     11.90997     14.93829        -0.004362     -0.005987     -0.015586
      2.88891     11.75987      0.24845        -0.007386      0.005639      0.001474
      2.10404     12.91327      0.36934        -0.003528     -0.001086      0.000157
      3.94903     18.76984      1.61708         0.003555     -0.002035     -0.010390
      4.88416     19.15897      2.69885        -0.000331      0.000238     -0.002664
      1.66246      5.68114      9.18537         0.001577     -0.000638     -0.001610
      2.60768      6.08304     10.25453         0.002984      0.011514      0.005916
      6.25867     18.74969      2.72226         0.006423     -0.001326     -0.001746
      0.14782     19.20959      3.79056         0.011924     -0.004109     -0.004316
      3.95858      5.11142      5.55616        -0.002220     -0.002535      0.009381
      4.89861      5.84768      4.67983        -0.003343      0.003127     -0.002936
      1.63383     18.15528     13.10301        -0.003437     -0.007580      0.009235
      2.57278     18.89096     12.22262        -0.008368     -0.001977     -0.000313
      6.27129      6.07447      5.02654         0.009295      0.006444     -0.000183
      0.16587      6.76113      4.09269         0.007194      0.001481      0.002407
      3.91353     15.31259     15.41934        -0.012353      0.001013     -0.001851
      4.83904     14.17641     15.20929        -0.009758     -0.012933      0.001570
      1.65688     15.33793      0.33037        -0.001413      0.009266     -0.005816
      2.59735     14.20733      0.14596        -0.001576      0.002004     -0.004149
      6.21830     14.35825     14.86065         0.007249     -0.009811      0.001879
      0.10895     13.19802     14.74354         0.009422     -0.004261     -0.001793
      2.90990     -5.67420     20.97982        -0.001469      0.008086      0.005168
      1.97177     -6.06641     19.90186         0.003623     -0.002726     -0.004412
      5.22007      7.31918     13.44202         0.002240     -0.011158      0.007298
      4.29057      6.95841     12.34599        -0.000885     -0.002185      0.003575
      0.59833     -5.65475     19.87667        -0.013938      0.004342     -0.004951
      6.70639     -6.12355     18.81366        -0.007626      0.005734      0.002224
      2.88123      8.02593     17.02468        -0.005964      0.012900     -0.003410
      1.94965      7.25465     17.89806         0.005015      0.006946      0.013349
      5.21498     -5.10642      9.52141        -0.003541     -0.000246     -0.006901
      4.27443     -5.83807     10.40272         0.004008     -0.005207      0.004389
      0.58067      7.00600     17.56489        -0.004661      0.000427      0.007414
      6.69202      6.31197     18.49896        -0.006637      0.000810     -0.005645
      2.91735     -2.26154      7.20187         0.002808     -0.008721      0.001740
      1.97491     -1.13376      7.39371         0.002948      0.002718     -0.000758
      5.20207     -2.24949     22.29689         0.000547     -0.009994      0.002515
      4.26107     -1.12161     22.49262         0.004642      0.003379     -0.001565
      0.60295     -1.32021      7.76659        -0.010954      0.003342      0.003245
      6.70579     -0.16844      7.88618        -0.005767     -0.002312      0.000942
      1.68757     -7.36667     17.82602         0.007329     -0.007370      0.000292
      2.46988     -6.89640     18.88727         0.006629     -0.006956     -0.002145
      6.26550     -7.35326     16.72417        -0.001660     -0.010482     -0.005836
      0.31440     -6.95506     17.79951        -0.007141     -0.001150      0.001098
      3.97937      5.66515     10.27368         0.017509     -0.001481      0.004048
      4.77803      6.13660     11.32590         0.005140     -0.006525      0.003289
      1.67687      6.08091     20.05754         0.022146      0.002864      0.009055
      2.45376      6.77815     19.12033         0.011758      0.004483      0.009825
      6.25499      5.10999     20.60490         0.000942     -0.003599      0.005445
      0.30221      5.84786     19.72252         0.001272      0.000186     -0.005918
      3.98512     -6.98204     12.56834         0.011819      0.000295      0.003977
      4.76884     -6.29672     11.63237         0.003437     -0.002886      0.006608
      1.67963      1.31278      7.29348         0.010214      0.001182     -0.002629
      2.46619      0.16096      7.17287         0.010699      0.004024     -0.002802
      6.25559      2.25380      7.86149         0.001529      0.008740     -0.000317
      0.30747      1.12640      7.66601        -0.003350     -0.005309      0.004173
      3.96883      1.32509     22.38830         0.014361     -0.005174     -0.009304
      4.75460      0.17232     22.27283         0.009128      0.009169     -0.007410
      4.59050     21.23558      5.71732        -0.000110      0.001674      0.011191
      0.15599     21.23471      6.79889        -0.002930      0.003562      0.002032
      1.77426     19.97293      5.92478         0.014110     -0.005118      0.000554
      2.35642      8.12914     13.29432        -0.002178      0.005402      0.013893
      4.61907      7.40149      1.36270        -0.001263      0.006511     -0.009954
      0.18687      8.33587      0.82566        -0.002728     -0.000058     -0.004530
      1.80157      8.21139      2.35938         0.012634      0.001234      0.000476
      2.29439     20.43074      8.89716        -0.002026      0.005367     -0.008891
      4.53443     10.52525     15.52619         0.000384     -0.004879      0.005464
      0.08471      9.58439     14.95368        -0.011672     -0.013215     -0.018400
      1.73792     10.98694     14.40488         0.006410     -0.001592     -0.013844
      2.32027     10.55750      0.48186         0.001596     -0.010084      0.000971
      4.37785     17.95148      0.71188         0.005636     -0.005013     -0.008711
      2.75907     19.21628      1.58077        -0.015228      0.006988     -0.007071
      2.08628      4.85927      8.28062         0.005805     -0.002912     -0.000642
      0.47011      6.12019      9.15969        -0.013743      0.008278      0.002691
      6.83295     17.96006      1.78987         0.006080     -0.005422     -0.013783
      4.38355      4.73709      6.71922         0.001754      0.002171      0.010924
      2.76881      4.85994      5.18547        -0.011466     -0.000584      0.001975
      2.06010     17.78450     14.26678        -0.000455     -0.004929      0.005643
      0.44326     17.90096     12.73625        -0.016990     -0.006476     -0.003339
      6.84104      5.67009      6.18200         0.003682     -0.004231      0.015650
      4.35002     16.50338     15.16673        -0.007115      0.003845     -0.005656
      2.72555     15.12449     15.83109        -0.024533     -0.003082     -0.007471
      2.08123     16.52891      0.05586         0.006624      0.010791     -0.011018
      0.46700     15.14707      0.73522        -0.013593      0.003856     -0.003379
      6.79583     15.55412     14.64280        -0.005392      0.011040      0.006054
      2.48295     -4.85539     21.88494        -0.001844      0.005236      0.000003
      4.10004     -6.12016     21.01197         0.011357     -0.002221     -0.002060
      4.74187      7.98696     14.43848        -0.006555     -0.012326      0.013797
      6.43871      6.95947     13.41461         0.007012      0.011478      0.008761
      0.02707     -4.85582     20.80304        -0.000198      0.009311      0.009405
      2.45929      8.43679     15.86751         0.001343      0.016771     -0.000795
      4.06614      8.25687     17.41922         0.004513      0.007188      0.001448
      4.79017     -4.73812      8.35672        -0.004993     -0.002654     -0.005401
      6.40514     -4.85471      9.89072         0.014178     -0.001114      0.005341
      0.00789      7.40089     16.41151         0.011470      0.006252     -0.009323
      2.49393     -3.45501      7.46419        -0.005190     -0.004108      0.003782
      4.10785     -2.06591      6.80058         0.010154      0.002143     -0.001570
      4.77774     -3.44350     22.55584        -0.003188     -0.000685      0.001508
      6.39222     -2.05470     21.89421         0.014821      0.001375     -0.003744
      0.03596     -2.52190      8.00413        -0.003485     -0.012676      0.001179
      2.25786     -8.16903     16.90190        -0.004805     -0.015756     -0.013296
      6.68873     -8.18259     15.82481        -0.002684     -0.010382      0.000876
      5.07669     -6.90512     16.68758        -0.014194     -0.003739     -0.001529
      4.54089      4.85594      9.35477         0.002578      0.003955     -0.013510
      2.24965      5.67336     21.21130         0.005080      0.000685      0.024487
      6.68063      4.74309     21.76969         0.003316      0.000902      0.007077
      5.06561      4.85295     20.23655        -0.007238      0.003807     -0.007955
      4.55543     -7.38242     13.72567        -0.001619     -0.011407      0.011067
      2.24746      2.51522      7.05778        -0.000834      0.017278      0.002158
      6.67960      3.44812      7.60415         0.005708      0.004612     -0.001133
      5.06489      2.05768      8.26252        -0.012645      0.001057      0.004583
      4.53693      2.52567     22.14458         0.004775      0.016272     -0.005602
      3.97233     10.28778     12.89375         0.008475     -0.015592      0.011112
 -----------------------------------------------------------------------------------
    total drift:                                0.004147     -0.001473      0.000469


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1199.49918654 eV

  energy  without entropy=    -1199.49918654  energy(sigma->0) =    -1199.49918654
 


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


    POTLOK:  cpu time    0.8113: real time    0.8116


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


 stress matrix after NEB project (eV)
     -0.42888     -1.23784      0.74831
     -1.23784     -3.45785      0.18303
      0.74831      0.18303     -2.60365
  FORCES: max atom, RMS     0.025830    0.012070
  FORCE total and by dimension    0.154102    0.024533
  Stress total and by dimension    4.813633    3.457845
 writing wavefunctions
     LOOP+:  cpu time  223.6861: real time  224.2822
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.139   0.160   0.070   0.369
  2        0.139   0.160   0.070   0.369
  3        0.139   0.160   0.070   0.368
  4        0.139   0.160   0.070   0.369
  5        0.138   0.159   0.069   0.367
  6        0.139   0.160   0.070   0.368
  7        0.139   0.160   0.070   0.369
  8        0.138   0.159   0.069   0.366
  9        0.139   0.160   0.070   0.369
 10        0.139   0.160   0.070   0.369
 11        0.141   0.164   0.072   0.378
 12        0.139   0.161   0.070   0.370
 13        0.139   0.160   0.070   0.369
 14        0.141   0.165   0.073   0.379
 15        0.139   0.160   0.070   0.369
 16        0.139   0.160   0.070   0.369
 17        0.139   0.160   0.070   0.368
 18        0.401   0.576   6.137   7.114
 19        0.637   0.048   0.000   0.685
 20        0.636   0.048   0.000   0.684
 21        0.638   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.638   0.048   0.000   0.685
 26        0.638   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.638   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.638   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.638   0.048   0.000   0.686
 37        0.849   1.716   0.000   2.565
 38        0.873   1.780   0.000   2.653
 39        0.861   1.688   0.000   2.549
 40        0.860   1.776   0.000   2.636
 41        0.850   1.721   0.000   2.571
 42        0.872   1.777   0.000   2.649
 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   1.716   0.000   2.565
 48        0.873   1.780   0.000   2.653
 49        0.849   1.718   0.000   2.567
 50        0.874   1.775   0.000   2.649
 51        0.863   1.698   0.000   2.561
 52        0.862   1.772   0.000   2.634
 53        0.849   1.716   0.000   2.565
 54        0.873   1.780   0.000   2.652
 55        0.861   1.688   0.000   2.549
 56        0.860   1.775   0.000   2.635
 57        0.861   1.687   0.000   2.548
 58        0.859   1.775   0.000   2.634
 59        0.849   1.716   0.000   2.566
 60        0.873   1.780   0.000   2.653
 61        0.861   1.688   0.000   2.549
 62        0.860   1.776   0.000   2.637
 63        0.861   1.687   0.000   2.548
 64        0.860   1.775   0.000   2.635
 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   2.550
 68        0.860   1.778   0.000   2.637
 69        0.861   1.687   0.000   2.548
 70        0.860   1.775   0.000   2.635
 71        0.851   1.713   0.000   2.563
 72        0.874   1.781   0.000   2.655
 73        0.861   1.688   0.000   2.549
 74        0.860   1.776   0.000   2.636
 75        0.862   1.690   0.000   2.552
 76        0.862   1.777   0.000   2.639
 77        0.849   1.716   0.000   2.565
 78        0.873   1.780   0.000   2.653
 79        0.859   1.680   0.000   2.540
 80        0.859   1.770   0.000   2.629
 81        0.861   1.688   0.000   2.549
 82        0.860   1.776   0.000   2.636
 83        0.851   1.721   0.000   2.572
 84        0.873   1.782   0.000   2.655
 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   2.566
 90        0.873   1.780   0.000   2.653
 91        0.849   1.717   0.000   2.566
 92        0.873   1.781   0.000   2.654
 93        0.861   1.687   0.000   2.548
 94        0.860   1.776   0.000   2.636
 95        0.850   1.714   0.000   2.565
 96        0.873   1.782   0.000   2.655
 97        0.849   1.714   0.000   2.562
 98        0.872   1.776   0.000   2.648
 99        0.861   1.687   0.000   2.548
100        0.860   1.776   0.000   2.636
101        0.849   1.716   0.000   2.565
102        0.873   1.780   0.000   2.653
103        0.849   1.717   0.000   2.566
104        0.873   1.781   0.000   2.653
105        0.861   1.687   0.000   2.549
106        0.860   1.776   0.000   2.636
107        0.849   1.717   0.000   2.566
108        0.873   1.781   0.000   2.654
109        1.546   3.612   0.000   5.158
110        1.563   3.639   0.000   5.202
111        1.569   3.593   0.000   5.162
112        1.551   3.580   0.000   5.131
113        1.546   3.613   0.000   5.159
114        1.563   3.639   0.000   5.202
115        1.569   3.593   0.000   5.162
116        1.546   3.612   0.000   5.158
117        1.553   3.561   0.000   5.114
118        1.563   3.647   0.000   5.210
119        1.576   3.559   0.000   5.134
120        1.546   3.612   0.000   5.158
121        1.563   3.638   0.000   5.201
122        1.569   3.593   0.000   5.161
123        1.563   3.638   0.000   5.201
124        1.569   3.592   0.000   5.162
125        1.546   3.612   0.000   5.158
126        1.563   3.639   0.000   5.202
127        1.569   3.593   0.000   5.162
128        1.563   3.639   0.000   5.202
129        1.569   3.592   0.000   5.161
130        1.546   3.613   0.000   5.159
131        1.563   3.638   0.000   5.201
132        1.569   3.594   0.000   5.163
133        1.563   3.638   0.000   5.201
134        1.569   3.592   0.000   5.161
135        1.546   3.610   0.000   5.156
136        1.563   3.639   0.000   5.202
137        1.569   3.593   0.000   5.162
138        1.566   3.618   0.000   5.184
139        1.570   3.591   0.000   5.161
140        1.546   3.612   0.000   5.158
141        1.564   3.600   0.000   5.164
142        1.569   3.599   0.000   5.168
143        1.563   3.639   0.000   5.202
144        1.569   3.593   0.000   5.162
145        1.547   3.617   0.000   5.165
146        1.563   3.639   0.000   5.202
147        1.569   3.592   0.000   5.161
148        1.563   3.639   0.000   5.202
149        1.569   3.593   0.000   5.161
150        1.546   3.613   0.000   5.159
151        1.546   3.612   0.000   5.158
152        1.562   3.639   0.000   5.201
153        1.569   3.593   0.000   5.162
154        1.547   3.612   0.000   5.159
155        1.546   3.610   0.000   5.156
156        1.563   3.639   0.000   5.201
157        1.569   3.592   0.000   5.161
158        1.546   3.612   0.000   5.158
159        1.546   3.612   0.000   5.158
160        1.563   3.639   0.000   5.202
161        1.569   3.593   0.000   5.161
162        1.546   3.612   0.000   5.158
163        1.602   3.265   0.000   4.867
------------------------------------------------
tot      162.050 327.730   7.330 497.110
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000  -0.000  -0.000   0.000
  6       -0.000  -0.000  -0.000  -0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000  -0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11       -0.000  -0.000  -0.000  -0.000
 12       -0.000  -0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000  -0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000  -0.000  -0.000  -0.000
 18        0.013   0.010   2.920   2.943
 19        0.000  -0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000  -0.000   0.000  -0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.001   0.000   0.002
 42        0.001   0.001   0.000   0.002
 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        0.000   0.002   0.000   0.003
 50        0.001   0.004   0.000   0.004
 51        0.000   0.001   0.000   0.002
 52        0.002   0.007   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  -0.001   0.000  -0.001
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.003   0.000   0.003
 72        0.000   0.002   0.000   0.002
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.001   0.005   0.000   0.006
 76        0.000   0.001   0.000   0.002
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79        0.000   0.001   0.000   0.001
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000  -0.000   0.000  -0.000
 88        0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000   0.001   0.000   0.001
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102       -0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   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   0.048   0.000   0.053
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   0.048   0.000   0.054
118        0.000   0.004   0.000   0.005
119        0.006   0.058   0.000   0.064
120       -0.000  -0.000   0.000  -0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127        0.000   0.000   0.000   0.000
128        0.000  -0.000   0.000  -0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.000  -0.000   0.000  -0.000
132        0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135        0.000   0.002   0.000   0.002
136        0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.007   0.041   0.000   0.048
139        0.000   0.015   0.000   0.015
140       -0.000  -0.000   0.000  -0.000
141        0.001  -0.002   0.000  -0.002
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   0.000   0.000   0.000
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  -0.001   0.000  -0.001
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
163        0.007   0.485   0.000   0.491
------------------------------------------------
tot        0.052   0.739   2.919   3.710
 

 total amount of memory used by VASP on root node   287419. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      52448. kBytes
   fftplans  :      15911. kBytes
   grid      :      50577. kBytes
   one-center:        528. kBytes
   wavefun   :     137955. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      343.444
                            User time (sec):      338.500
                          System time (sec):        4.944
                         Elapsed time (sec):      346.879
  
                   Maximum memory used (kb):      625280.
                   Average memory used (kb):           0.
  
                          Minor page faults:       127205
                          Major page faults:            9
                 Voluntary context switches:        26644
