 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.06  18:20:57
 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- 110 2.02 112 2.03 147 2.03 117 2.03 144 2.07  10 2.92  13 2.93
   2  0.471  0.361  0.046- 114 2.02 121 2.03 116 2.03 137 2.03 149 2.07  12 2.93   9 2.93
   3  0.195  0.982  0.694- 136 2.02 152 2.03 129 2.03 133 2.03 153 2.07  16 2.92   8 2.93
   4  0.864  0.648  0.026- 163 2.02 157 2.02 126 2.03 135 2.03 122 2.07   5 2.92  17 2.93
   5  0.198  0.713  0.018- 126 2.02 156 2.03 123 2.03 134 2.03 157 2.07   4 2.92  17 2.92
   6  0.864  0.379  0.352- 155 2.02 125 2.03 131 2.03 161 2.03 127 2.07   7 2.92  15 2.93
   7  0.197  0.306  0.287- 131 2.02 128 2.03 124 2.03 160 2.03 161 2.07   6 2.92  15 2.93
   8  0.861  0.973  0.621- 159 2.02 153 2.03 130 2.03 136 2.04 132 2.07  16 2.93   3 2.93
   9  0.137  0.353  0.973- 121 2.02 150 2.03 115 2.03 141 2.03 137 2.07  12 2.93   2 2.93
  10  0.803  0.019  0.306- 151 2.02 110 2.03 148 2.03 144 2.03 111 2.07   1 2.92  13 2.92
  11  0.141  0.623  0.649- 119 2.01 113 2.02 146 2.02 142 2.04 140 2.05  14 2.96  18 3.14
  12  0.804  0.288  0.981- 141 2.02 149 2.03 138 2.03 114 2.03 115 2.07   9 2.93   2 2.93
  13  0.137  0.027  0.380- 117 2.02 111 2.03 151 2.03 145 2.03 147 2.07  10 2.92   1 2.93
  14  0.797  0.693  0.713- 143 2.00 139 2.00 146 2.01 118 2.03 119 2.09  80 2.85  11 2.96  18 3.06

  15  0.530  0.314  0.360- 160 2.02 162 2.03 127 2.03 155 2.03 124 2.07   7 2.93   6 2.93
  16  0.529  0.046  0.686- 152 2.02 159 2.03 154 2.03 132 2.03 129 2.07   3 2.92   8 2.93
  17  0.531  0.640  0.953- 156 2.02 158 2.03 122 2.03 163 2.03 134 2.07   5 2.92   4 2.93
  18  0.490  0.685  0.624- 164 1.84 113 2.04 120 2.05 118 2.06 139 2.16 142 2.38  14 3.06  11 3.14

  19  0.490  0.858  0.163-  39 1.09
  20  0.158  0.525  0.497-  43 1.09
  21  0.490  0.306  0.142-  45 1.09
  22  0.155  0.972  0.475-  49 1.09
  23  0.486  0.836  0.694-  51 1.09
  24  0.157  0.504  0.028-  55 1.09
  25  0.178  0.809  0.170-  61 1.09
  26  0.178  0.362  0.191-  67 1.09
  27  0.175  0.831  0.640-  73 1.09
  28  0.822  0.192  0.830-  79 1.09
  29  0.822  0.639  0.808-  85 1.09
  30  0.823  0.170  0.361-  91 1.09
  31  0.510  0.143  0.837-  93 1.09
  32  0.847  0.475  0.503-  97 1.09
  33  0.510  0.697  0.858-  99 1.09
  34  0.843  0.028  0.525- 103 1.09
  35  0.511  0.163  0.305- 105 1.09
  36  0.845  0.498  0.972- 109 1.09
  37  0.546  0.680  0.528- 164 0.97
  38  0.755  0.889  0.212- 110 1.35  39 1.40  41 1.43
  39  0.641  0.848  0.165-  19 1.09  38 1.40  57 1.40
  40  0.090  0.913  0.261- 112 1.27 111 1.29  41 1.48
  41  0.954  0.874  0.213-  61 1.40  38 1.43  40 1.48
  42  0.425  0.555  0.545- 113 1.35  43 1.40  77 1.43
  43  0.309  0.514  0.498-  20 1.09  42 1.40  59 1.40
  44  0.755  0.324  0.111- 114 1.35  45 1.40  47 1.43
  45  0.641  0.318  0.152-  21 1.09  44 1.40  63 1.40
  46  0.091  0.349  0.088- 116 1.27 115 1.29  47 1.48
  47  0.955  0.340  0.126-  67 1.40  44 1.43  46 1.48
  48  0.421  0.990  0.445- 117 1.35  49 1.40  83 1.43
  49  0.306  0.984  0.486-  22 1.09  48 1.40  65 1.40
  50  0.752  0.788  0.677- 118 1.35  51 1.40  53 1.43
  51  0.638  0.835  0.682-  23 1.09  50 1.40  69 1.40
  52  0.085  0.739  0.652- 120 1.28 119 1.28  53 1.48
  53  0.951  0.787  0.661-  73 1.40  50 1.43  52 1.48
  54  0.422  0.456  0.011- 121 1.35  55 1.40  89 1.43
  55  0.308  0.503  0.016-  24 1.09  54 1.40  71 1.40
  56  0.577  0.755  0.072- 123 1.27 122 1.29  57 1.48
  57  0.714  0.794  0.120-  39 1.40  60 1.43  56 1.48
  58  0.244  0.421  0.406- 125 1.27 124 1.29  59 1.48
  59  0.381  0.460  0.454-  43 1.40  96 1.43  58 1.48
  60  0.913  0.778  0.121- 126 1.35  61 1.40  57 1.43
  61  0.026  0.820  0.168-  25 1.09  60 1.40  41 1.40
  62  0.577  0.319  0.246- 128 1.27 127 1.29  63 1.48
  63  0.713  0.328  0.207-  45 1.40  66 1.43  62 1.48
  64  0.241  0.985  0.579- 130 1.27 129 1.29  65 1.48
  65  0.378  0.994  0.540-  49 1.40 102 1.43  64 1.48
  66  0.913  0.344  0.222- 131 1.35  67 1.40  63 1.43
  67  0.026  0.350  0.181-  26 1.09  66 1.40  47 1.40
  68  0.573  0.927  0.682- 133 1.27 132 1.29  69 1.48
  69  0.710  0.880  0.673-  51 1.40  72 1.43  68 1.48
  70  0.244  0.595  0.014- 135 1.27 134 1.29  71 1.48
  71  0.380  0.547  0.006-  55 1.40 108 1.43  70 1.48
  72  0.909  0.879  0.657- 136 1.35  73 1.40  69 1.43
  73  0.024  0.832  0.652-  27 1.09  53 1.40  72 1.40
  74  0.424  0.247  0.927- 138 1.27 137 1.29  75 1.48
  75  0.287  0.208  0.880-  93 1.40  78 1.43  74 1.48
  76  0.759  0.579  0.594- 140 1.27 139 1.29  77 1.48
  77  0.624  0.540  0.546-  97 1.40  42 1.43  76 1.48
  78  0.088  0.223  0.879- 141 1.35  79 1.40  75 1.43
  79  0.974  0.182  0.832-  28 1.09  78 1.40  95 1.40
  80  0.422  0.684  0.754- 143 1.27 142 1.29  81 1.49  14 2.85
  81  0.285  0.675  0.793-  99 1.40  84 1.43  80 1.49
  82  0.757  0.015  0.421- 145 1.27 144 1.29  83 1.48
  83  0.620  0.006  0.460- 103 1.40  48 1.43  82 1.48
  84  0.087  0.658  0.778- 146 1.35  85 1.40  81 1.43
  85  0.974  0.652  0.819-  29 1.09  84 1.40 101 1.40
  86  0.424  0.073  0.319- 148 1.27 147 1.29  87 1.48
  87  0.288  0.120  0.327- 105 1.40  90 1.43  86 1.48
  88  0.758  0.407  0.986- 150 1.27 149 1.29  89 1.48
  89  0.622  0.455  0.994- 109 1.40  54 1.43  88 1.48
  90  0.088  0.121  0.344- 151 1.35  91 1.40  87 1.43
  91  0.974  0.168  0.349-  30 1.09  90 1.40 107 1.40
  92  0.244  0.112  0.788- 152 1.35  93 1.40  95 1.43
  93  0.358  0.153  0.835-  31 1.09  92 1.40  75 1.40
  94  0.908  0.088  0.740- 154 1.27 153 1.29  95 1.48
  95  0.045  0.127  0.787-  79 1.40  92 1.43  94 1.48
  96  0.580  0.444  0.455- 155 1.35  97 1.40  59 1.43
  97  0.695  0.486  0.501-  32 1.09  77 1.40  96 1.40
  98  0.245  0.678  0.888- 156 1.35  99 1.40 101 1.43
  99  0.358  0.684  0.847-  33 1.09  98 1.40  81 1.40
 100  0.910  0.652  0.912- 158 1.27 157 1.29 101 1.48
 101  0.046  0.661  0.873-  85 1.40  98 1.43 100 1.48
 102  0.577  0.010  0.556- 159 1.35 103 1.40  65 1.43
 103  0.691  0.016  0.514-  34 1.09 102 1.40  83 1.40
 104  0.245  0.212  0.323- 160 1.35 105 1.40 107 1.43
 105  0.359  0.165  0.317-  35 1.09 104 1.40  87 1.40
 106  0.910  0.260  0.348- 162 1.27 161 1.29 107 1.48
 107  0.046  0.213  0.339-  91 1.40 104 1.43 106 1.48
 108  0.579  0.546  0.990- 163 1.35 109 1.40  71 1.43
 109  0.693  0.499  0.984-  36 1.09 108 1.40  89 1.40
 110  0.672  0.940  0.253-  38 1.35   1 2.02  10 2.03
 111  0.029  0.964  0.301-  40 1.29  13 2.03  10 2.07
 112  0.263  0.896  0.262-  40 1.27   1 2.03
 113  0.342  0.606  0.586-  42 1.35  11 2.02  18 2.04
 114  0.673  0.313  0.060-  44 1.35   2 2.02  12 2.03
 115  0.030  0.337  0.036-  46 1.29   9 2.03  12 2.07
 116  0.264  0.367  0.104-  46 1.27   2 2.03
 117  0.338  0.979  0.393-  48 1.35  13 2.02   1 2.03
 118  0.669  0.748  0.688-  50 1.35  14 2.03  18 2.06
 119  0.021  0.699  0.662-  52 1.28  11 2.01  14 2.09
 120  0.258  0.738  0.633-  52 1.28  18 2.05
 121  0.340  0.415  0.021-  54 1.35   9 2.02   2 2.03
 122  0.639  0.703  0.032-  56 1.29  17 2.03   4 2.07
 123  0.404  0.771  0.070-  56 1.27   5 2.03
 124  0.305  0.369  0.366-  58 1.29   7 2.03  15 2.07
 125  0.071  0.437  0.405-  58 1.27   6 2.03
 126  0.996  0.727  0.080-  60 1.35   5 2.02   4 2.03
 127  0.638  0.330  0.297-  62 1.29  15 2.03   6 2.07
 128  0.404  0.301  0.229-  62 1.27   7 2.03
 129  0.303  0.997  0.631-  64 1.29   3 2.03  16 2.07
 130  0.068  0.967  0.563-  64 1.27   8 2.03
 131  0.995  0.354  0.273-  66 1.35   7 2.02   6 2.03
 132  0.636  0.967  0.670-  68 1.29  16 2.03   8 2.07
 133  0.401  0.929  0.699-  68 1.27   3 2.03
 134  0.305  0.634  0.003-  70 1.29   5 2.03  17 2.07
 135  0.071  0.596  0.032-  70 1.27   4 2.03
 136  0.992  0.920  0.647-  72 1.35   3 2.02   8 2.04
 137  0.363  0.298  0.967-  74 1.29   2 2.03   9 2.07
 138  0.597  0.230  0.929-  74 1.27  12 2.03
 139  0.691  0.628  0.637-  76 1.29  14 2.00  18 2.16
 140  0.935  0.564  0.595-  76 1.27  11 2.05
 141  0.006  0.274  0.920-  78 1.35  12 2.02   9 2.03
 142  0.363  0.672  0.702-  80 1.29  11 2.04  18 2.38
 143  0.594  0.702  0.772-  80 1.27  14 2.00
 144  0.695  0.003  0.370-  82 1.29  10 2.03   1 2.07
 145  0.930  0.033  0.438-  82 1.27  13 2.03
 146  0.004  0.647  0.726-  84 1.35  14 2.01  11 2.02
 147  0.362  0.033  0.330-  86 1.29   1 2.03  13 2.07
 148  0.597  0.072  0.301-  86 1.27  10 2.03
 149  0.696  0.367  0.997-  88 1.29  12 2.03   2 2.07
 150  0.931  0.406  0.968-  88 1.27   9 2.03
 151  0.006  0.081  0.354-  90 1.35  10 2.02  13 2.03
 152  0.326  0.061  0.748-  92 1.35  16 2.02   3 2.03
 153  0.969  0.036  0.700-  94 1.29   8 2.03   3 2.07
 154  0.736  0.104  0.738-  94 1.27  16 2.03
 155  0.662  0.393  0.414-  96 1.35   6 2.02  15 2.03
 156  0.329  0.688  0.939-  98 1.35  17 2.02   5 2.03
 157  0.972  0.664  0.963- 100 1.29   4 2.02   5 2.07
 158  0.738  0.634  0.895- 100 1.27  17 2.03
 159  0.660  0.021  0.607- 102 1.35   8 2.02  16 2.03
 160  0.328  0.253  0.312- 104 1.35  15 2.02   7 2.03
 161  0.971  0.300  0.336- 106 1.29   6 2.03   7 2.07
 162  0.737  0.262  0.365- 106 1.27  15 2.03
 163  0.662  0.587  0.979- 108 1.35   4 2.02  17 2.03
 164  0.617  0.679  0.560-  37 0.97  18 1.84
 

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 =    164
   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  19  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   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.108E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  24.30 55.85  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   2.00  8.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     679.0000    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.               =      24.80       167.37
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.901414  1.703425 11.055376  0.812547
  Thomas-Fermi vector in A             =   2.024492
 
 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           90
 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) 
   0.46989170  0.95406748  0.31458380
   0.47086216  0.36142352  0.04626522
   0.19495585  0.98180335  0.69437321
   0.86425283  0.64849320  0.02647056
   0.19769009  0.71321124  0.01782347
   0.86432433  0.37940751  0.35201268
   0.19703856  0.30623445  0.28700914
   0.86141431  0.97321926  0.62105553
   0.13740213  0.35331174  0.97317389
   0.80334644  0.01899770  0.30640806
   0.14051224  0.62289910  0.64895386
   0.80378015  0.28828336  0.98124616
   0.13657405  0.02725861  0.37957142
   0.79672170  0.69347657  0.71310755
   0.53048568  0.31430719  0.36004074
   0.52850775  0.04647294  0.68581455
   0.53054344  0.63993173  0.95311835
   0.48999663  0.68462432  0.62413172
   0.48962100  0.85844005  0.16276045
   0.15777149  0.52480492  0.49688776
   0.48955407  0.30571628  0.14183781
   0.15466914  0.97179804  0.47524571
   0.48554475  0.83630069  0.69438604
   0.15674263  0.50438984  0.02847448
   0.17818831  0.80928229  0.16959862
   0.17829918  0.36201542  0.19145911
   0.17529662  0.83063507  0.63954004
   0.82211568  0.19232481  0.83003478
   0.82203942  0.63879998  0.80798858
   0.82275690  0.17006391  0.36140085
   0.51019297  0.14275872  0.83685924
   0.84686250  0.47535978  0.50296894
   0.50961557  0.69676352  0.85756301
   0.84309391  0.02837283  0.52518581
   0.51083253  0.16319279  0.30481315
   0.84488592  0.49760676  0.97194775
   0.54648665  0.67964216  0.52777561
   0.75488579  0.88920701  0.21177421
   0.64141089  0.84789139  0.16461624
   0.09040256  0.91273037  0.26059695
   0.95418697  0.87396932  0.21284161
   0.42467784  0.55508003  0.54505211
   0.30948310  0.51402380  0.49846056
   0.75532724  0.32364294  0.11110428
   0.64142056  0.31813737  0.15249457
   0.09137229  0.34874212  0.08761749
   0.95469028  0.34006456  0.12646839
   0.42067589  0.98970702  0.44459088
   0.30646339  0.98427452  0.48599400
   0.75210048  0.78836931  0.67726120
   0.63758368  0.83491339  0.68237579
   0.08495365  0.73895724  0.65172937
   0.95147933  0.78736065  0.66116530
   0.42234095  0.45580521  0.01070584
   0.30845689  0.50258545  0.01598227
   0.57715471  0.75482644  0.07187532
   0.71351765  0.79371872  0.11959971
   0.24399044  0.42072582  0.40610433
   0.38085847  0.45962005  0.45358773
   0.91280712  0.77846337  0.12068922
   0.02636212  0.81982820  0.16779854
   0.57661549  0.31891151  0.24566351
   0.71320625  0.32762289  0.20682278
   0.24113193  0.98538068  0.57937164
   0.37783502  0.99394010  0.54043319
   0.91257939  0.34403335  0.22217760
   0.02645284  0.34956637  0.18080235
   0.57340867  0.92747769  0.68170281
   0.70958624  0.87993690  0.67318660
   0.24355637  0.59469286  0.01447844
   0.38002911  0.54724118  0.00611345
   0.90926049  0.87905981  0.65718134
   0.02355643  0.83222410  0.65192039
   0.42411172  0.24681305  0.92724958
   0.28719547  0.20786186  0.87974805
   0.75915831  0.57910372  0.59426749
   0.62379251  0.54022020  0.54614427
   0.08801542  0.22321477  0.87866517
   0.97382369  0.18167138  0.83183662
   0.42170264  0.68390057  0.75372227
   0.28543679  0.67464980  0.79270229
   0.75691562  0.01479255  0.42111205
   0.61998733  0.00619495  0.46000408
   0.08690006  0.65754925  0.77751858
   0.97369729  0.65153673  0.81867673
   0.42407721  0.07295102  0.31880299
   0.28750703  0.12036909  0.32719496
   0.75806748  0.40724723  0.98569927
   0.62154686  0.45469850  0.99422874
   0.08833355  0.12149563  0.34371004
   0.97448567  0.16825819  0.34892589
   0.24425681  0.11184483  0.78828589
   0.35848197  0.15339803  0.83504678
   0.90821769  0.08809423  0.73974923
   0.04510273  0.12717115  0.78715526
   0.58018154  0.44440411  0.45457996
   0.69503394  0.48599623  0.50133290
   0.24540894  0.67765917  0.88807059
   0.35808477  0.68391110  0.84686955
   0.91039857  0.65202503  0.91166571
   0.04624448  0.66093867  0.87288158
   0.57713789  0.01045147  0.55582737
   0.69132416  0.01586526  0.51443664
   0.24533022  0.21181338  0.32259240
   0.35913147  0.16502011  0.31732438
   0.90969864  0.26041133  0.34762590
   0.04615090  0.21293463  0.33909996
   0.57919425  0.54611250  0.98960010
   0.69315841  0.49937822  0.98441167
   0.67207948  0.94021976  0.25296375
   0.02867000  0.96410919  0.30072086
   0.26306083  0.89637082  0.26206805
   0.34161830  0.60622570  0.58635794
   0.67272742  0.31342596  0.05994643
   0.02976279  0.33724720  0.03615587
   0.26422010  0.36653992  0.10401274
   0.33841793  0.97937356  0.39337025
   0.66918351  0.74765111  0.68791177
   0.02132907  0.69901247  0.66234545
   0.25785034  0.73755860  0.63338193
   0.33977871  0.41494022  0.02114505
   0.63891902  0.70341340  0.03191722
   0.40449638  0.77117592  0.07040245
   0.30536561  0.36928591  0.36601756
   0.07121165  0.43707350  0.40480390
   0.99552478  0.72742841  0.07966195
   0.63832061  0.33037583  0.29711451
   0.40377193  0.30109465  0.22928683
   0.30266731  0.99710809  0.63092346
   0.06827908  0.96746212  0.56304890
   0.99523848  0.35420863  0.27332484
   0.63555281  0.96743677  0.67024439
   0.40053809  0.92888180  0.69941219
   0.30539758  0.63447744  0.00272421
   0.07076893  0.59616656  0.03228245
   0.99183696  0.91987358  0.64691457
   0.36275697  0.29827026  0.96723775
   0.59684825  0.23043431  0.92859511
   0.69145249  0.62832131  0.63665621
   0.93456914  0.56438791  0.59456905
   0.00587227  0.27446003  0.91952176
   0.36280003  0.67240598  0.70221158
   0.59371101  0.70209295  0.77156166
   0.69540032  0.00327394  0.36964292
   0.92980390  0.03256206  0.43750819
   0.00422754  0.64705913  0.72630105
   0.36240972  0.03309018  0.33049134
   0.59687659  0.07153321  0.30104939
   0.69641669  0.36726320  0.99722799
   0.93086253  0.40583337  0.96793903
   0.00578354  0.08073494  0.35427571
   0.32649093  0.06051759  0.74750049
   0.96937108  0.03644924  0.69996756
   0.73557070  0.10439731  0.73821048
   0.66219725  0.39320637  0.41374637
   0.32889101  0.68759028  0.93908208
   0.97231226  0.66366497  0.96316447
   0.73764532  0.63401041  0.89533015
   0.65958489  0.02084593  0.60708647
   0.32794152  0.25262977  0.31211428
   0.97142040  0.30036864  0.33608436
   0.73690072  0.26182940  0.36539454
   0.66157561  0.58682414  0.97899153
   0.61723578  0.67909863  0.55970123
 
 position of ions in cartesian coordinates  (Angst):
   3.19937000 20.79429000  7.11453000
   3.22976000  8.83002000  1.04632000
   1.30379000 16.55572000 15.70373000
   5.92875000 16.58230000  0.59865000
   1.33370000 18.38468000  0.40309000
   5.93974000  5.30437000  7.96101000
   1.34522000  4.24365000  6.49091000
   5.89594000 17.28966000 14.04560000
   0.93206000 -3.49334000 22.00900000
   5.53396000 -3.50782000  6.92963000
   0.94297000  7.78041000 14.67654000
   5.52585000 -5.29631000 22.19156000
   0.93966000 -4.24818000  8.58427000
   5.46128000  8.78448000 16.12742000
   3.64224000  3.50010000  8.14257000
   3.63906000 -7.74819000 15.51017000
   3.62935000  4.25061000 21.55543000
   3.34841000  9.71602000 14.11517000
   3.33919000 20.28187000  3.68094000
   1.06587000  7.20677000 11.23746000
   3.36070000  6.12703000  3.20776000
   1.02675000 19.15781000 10.74801000
   3.31167000 12.75737000 15.70402000
   1.05987000 12.79446000  0.64397000
   1.19543000 18.90931000  3.83559000
   1.21395000  6.94827000  4.32998000
   1.17438000 13.32613000 14.46364000
   5.65608000 -5.82537000 18.77181000
   5.63783000  6.11743000 18.27322000
   5.66166000 -0.28298000  8.17333000
   3.50896000 -7.20841000 18.92615000
   5.81553000  5.83660000 11.37499000
   3.48296000  6.98273000 19.39438000
   5.80731000 -6.12179000 11.87744000
   3.51287000  0.27707000  6.89356000
   5.80075000  0.28934000 21.98127000
   3.73787000 10.84502000 11.93601000
   5.16556000 20.44456000  4.78942000
   4.38541000 19.98226000  3.72291000
   0.58644000 20.42066000  5.89358000
   6.53931000 20.03285000  4.81356000
   2.90357000  7.36772000 12.32673000
   2.11156000  6.90479000 11.27303000
   5.19113000  6.99657000  2.51270000
   4.40653000  6.31202000  3.44877000
   0.61563000  7.95865000  1.98153000
   6.56404000  7.22448000  2.86017000
   2.85879000 20.02586000 10.05473000
   2.07208000 19.34305000 10.99109000
   5.15010000 11.72994000 15.31673000
   4.35925000 12.87809000 15.43240000
   0.55557000 10.77371000 14.73931000
   6.52383000 11.91393000 14.95271000
   2.89173000 11.75839000  0.24212000
   2.10523000 12.91059000  0.36145000
   3.94645000 18.76472000  1.62551000
   4.88439000 19.15636000  2.70483000
   1.66409000  5.67614000  9.18433000
   2.60551000  6.07098000 10.25820000
   6.25806000 18.74390000  2.72947000
   0.14896000 19.20812000  3.79488000
   3.95995000  5.11482000  5.55585000
   4.90071000  5.84974000  4.67744000
   1.62186000 18.15179000 13.10289000
   2.56340000 18.88402000 12.22227000
   6.27369000  6.07748000  5.02470000
   0.16826000  6.76255000  4.08897000
   3.91342000 15.30317000 15.41718000
   4.85355000 14.17345000 15.22458000
   1.65442000 15.33460000  0.32744000
   2.59658000 14.20523000  0.13826000
   6.22931000 14.35969000 14.86261000
   0.12885000 13.20584000 14.74363000
   2.91169000 -5.67329000 20.97039000
   1.96994000 -6.06938000 19.89611000
   5.20709000  7.35175000 13.43977000
   4.27602000  6.96555000 12.35143000
   0.59702000 -5.65446000 19.87162000
   6.70174000 -6.12701000 18.81256000
   2.87783000  8.00381000 17.04595000
   1.93933000  7.25299000 17.92751000
   5.21416000 -5.11639000  9.52374000
   4.27107000 -5.84901000 10.40331000
   0.57214000  7.00500000 17.58412000
   6.68221000  6.31025000 18.51494000
   2.91872000 -2.26139000  7.20995000
   1.97589000 -1.13325000  7.39974000
   5.20617000 -2.24908000 22.29227000
   4.26368000 -1.12187000 22.48517000
   0.60357000 -1.31964000  7.77324000
   6.70712000 -0.16711000  7.89120000
   1.67797000 -7.38069000 17.82763000
   2.46328000 -6.90700000 18.88516000
   6.25350000 -7.36646000 16.72994000
   0.30523000 -6.96584000 17.80206000
   3.97941000  5.66082000 10.28064000
   4.76904000  6.13563000 11.33799000
   1.66337000  6.08540000 20.08433000
   2.43946000  6.78696000 19.15254000
   6.24602000  5.10794000 20.61795000
   0.29184000  5.84740000 19.74082000
   3.97562000 -6.98999000 12.57042000
   4.76215000 -6.30783000 11.63434000
   1.68167000  1.31394000  7.29565000
   2.46760000  0.16129000  7.17651000
   6.25709000  2.25543000  7.86180000
   0.30931000  1.12751000  7.66898000
   3.96825000  1.32487000 22.38049000
   4.75530000  0.17272000 22.26315000
   4.59299000 21.23798000  5.72095000
   0.15905000 21.23756000  6.80101000
   1.77667000 19.97439000  5.92685000
   2.32925000  8.16309000 13.26089000
   4.62247000  7.39833000  1.35573000
   0.19164000  8.33102000  0.81769000
   1.80580000  8.20901000  2.35232000
   2.29249000 20.42540000  8.89634000
   4.58043000 10.52787000 15.55760000
   0.11879000  9.59228000 14.97940000
   1.74686000 10.97694000 14.32437000
   2.32451000 10.55525000  0.47821000
   4.37406000 17.94476000  0.72183000
   2.75622000 19.21075000  1.59220000
   2.08902000  4.85716000  8.27774000
   0.47303000  6.11987000  9.15492000
   6.83002000 17.94778000  1.80161000
   4.38460000  4.74179000  6.71945000
   2.76981000  4.86372000  5.18548000
   2.04533000 17.78431000 14.26877000
   0.43166000 17.89733000 12.73374000
   6.84276000  5.67477000  6.18143000
   4.34000000 16.49598000 15.15804000
   2.72231000 15.10842000 15.81769000
   2.07892000 16.52672000  0.06161000
   0.46388000 15.14043000  0.73009000
   6.79663000 15.55924000 14.63042000
   2.48690000 -4.85257000 21.87475000
   4.10246000 -6.11842000 21.00082000
   4.73863000  8.08264000 14.39842000
   6.41622000  6.96367000 13.44659000
   0.02901000 -4.85062000 20.79562000
   2.47249000  8.37683000 15.88100000
   4.06220000  8.24560000 17.44940000
   4.79082000 -4.74454000  8.35973000
   6.40461000 -4.86678000  9.89455000
   0.00299000  7.40041000 16.42580000
   2.49542000 -3.45464000  7.47429000
   4.10934000 -2.06642000  6.80844000
   4.78299000 -3.44346000 22.55300000
   6.39676000 -2.05392000 21.89061000
   0.03643000 -2.52171000  8.01219000
   2.24661000 -8.18760000 16.90524000
   6.67691000 -8.19478000 15.83025000
   5.06335000 -6.92078000 16.69514000
   4.54654000  4.85792000  9.35716000
   2.23812000  5.67809000 21.23799000
   6.67210000  4.73887000 21.78263000
   5.05651000  4.85114000 20.24851000
   4.54322000 -7.38844000 13.72968000
   2.24923000  2.51632000  7.05868000
   6.68076000  3.44928000  7.60078000
   5.06648000  2.06027000  8.26365000
   4.53423000  2.52622000 22.14057000
   4.22532000 10.41367000 12.65803000
 


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


 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   287595. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      52624. kBytes
   fftplans  :      15911. kBytes
   grid      :      50577. kBytes
   one-center:        528. kBytes
   wavefun   :     137955. kBytes
 
     INWAV:  cpu time   38.4134: real time   38.4301
 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         1014 (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    0.0750: real time    0.0750


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


    POTLOK:  cpu time    5.1315: real time    5.1327
    SETDIJ:  cpu time    0.1706: real time    0.1709
    TRIAL :  cpu time  509.6484: real time  513.7281
    CORREC:  cpu time  115.4586: real time  116.2732
    CHARGE:  cpu time   26.9513: real time   26.9569
    --------------------------------------------
      LOOP:  cpu time  657.4034: real time  662.3049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191805E+04  (-0.1248332E-05)
 number of electron     678.9999974 magnetization       4.9999999
 augmentation part       47.5116040 magnetization       3.2906679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       545.48107105
  Ewald energy   TEWEN  =     30877.09932337
  -Hartree energ DENC   =    -63518.20422081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.72608179
  PAW double counting   =     59173.42029624   -58465.22191226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7208.70718863
  atomic energy  EATOM  =     35597.60138869
  ---------------------------------------------------
  free energy    TOTEN  =     -1191.80516057 eV

  energy without entropy =    -1191.80516057  energy(sigma->0) =    -1191.80516057


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




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


    POTLOK:  cpu time    4.1399: real time    4.1408
    SETDIJ:  cpu time    0.1694: real time    0.1694
    TRIAL :  cpu time  512.9839: real time  517.0577
    CORREC:  cpu time  119.2235: real time  120.0868
    CHARGE:  cpu time   35.5308: real time   35.5376
    --------------------------------------------
      LOOP:  cpu time  672.1022: real time  677.0473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244647E-05  (-0.3128188E-06)
 number of electron     678.9999974 magnetization       4.9999999
 augmentation part       47.5115565 magnetization       3.2906670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       545.48107105
  Ewald energy   TEWEN  =     30877.09932337
  -Hartree energ DENC   =    -63518.21441986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.72608171
  PAW double counting   =     59173.42332382   -58465.22574913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7208.69618146
  atomic energy  EATOM  =     35597.60138869
  ---------------------------------------------------
  free energy    TOTEN  =     -1191.80516181 eV

  energy without entropy =    -1191.80516181  energy(sigma->0) =    -1191.80516181


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




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


    POTLOK:  cpu time    4.1422: real time    4.1430
    SETDIJ:  cpu time    0.1706: real time    0.1706
    TRIAL :  cpu time  509.2227: real time  512.5336
    CORREC:  cpu time  104.1024: real time  104.9456
    CHARGE:  cpu time   34.7210: real time   34.7277
    --------------------------------------------
      LOOP:  cpu time  652.4135: real time  656.5751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3117602E-06  (-0.9194698E-07)
 number of electron     678.9999974 magnetization       4.9999999
 augmentation part       47.5115881 magnetization       3.2906664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       545.48107105
  Ewald energy   TEWEN  =     30877.09932337
  -Hartree energ DENC   =    -63518.20784050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.72615982
  PAW double counting   =     59173.40599559   -58465.20738106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7208.70387908
  atomic energy  EATOM  =     35597.60138869
  ---------------------------------------------------
  free energy    TOTEN  =     -1191.80516212 eV

  energy without entropy =    -1191.80516212  energy(sigma->0) =    -1191.80516212


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


  average scaling for gradient   0.9517


 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 -42.5001       2 -42.4986       3 -42.5704       4 -42.4436       5 -42.4394
       6 -42.5192       7 -42.5118       8 -42.5786       9 -42.5029      10 -42.5018
      11 -42.3475      12 -42.5062      13 -42.5087      14 -42.3409      15 -42.5207
      16 -42.5502      17 -42.4354      18 -52.9197      19 -39.2385      20 -39.2977
      21 -39.2708      22 -39.2924      23 -39.3741      24 -39.2388      25 -39.2370
      26 -39.2705      27 -39.3815      28 -39.2908      29 -39.1572      30 -39.2711
      31 -39.2932      32 -39.2897      33 -39.1242      34 -39.2946      35 -39.2709
      36 -39.2362      37 -41.3823      38 -57.5079      39 -56.0252      40 -59.3075
      41 -56.5179      42 -57.5741      43 -56.1205      44 -57.5369      45 -56.0591
      46 -59.3254      47 -56.5486      48 -57.5563      49 -56.0829      50 -57.6108
      51 -56.1895      52 -59.4326      53 -56.6721      54 -57.5094      55 -56.0264
      56 -59.2729      57 -56.5085      58 -59.3351      59 -56.5644      60 -57.4972
      61 -56.0236      62 -59.3320      63 -56.5509      64 -59.3685      65 -56.5802
      66 -57.5387      67 -56.0589      68 -59.3954      69 -56.6347      70 -59.2778
      71 -56.5108      72 -57.6827      73 -56.1769      74 -59.3348      75 -56.5664
      76 -59.2845      77 -56.5863      78 -57.5558      79 -56.0814      80 -59.0681
      81 -56.3953      82 -59.3380      83 -56.5688      84 -57.3829      85 -55.9315
      86 -59.3250      87 -56.5502      88 -59.3110      89 -56.5213      90 -57.5380
      91 -56.0599      92 -57.5647      93 -56.0806      94 -59.3676      95 -56.5780
      96 -57.5913      97 -56.0860      98 -57.4188      99 -55.9178     100 -59.2284
     101 -56.4194     102 -57.5654     103 -56.0822     104 -57.5399     105 -56.0598
     106 -59.3335     107 -56.5519     108 -57.4979     109 -56.0243     110 -77.2974
     111 -78.0637     112 -77.7290     113 -77.7379     114 -77.3147     115 -78.0765
     116 -77.7443     117 -77.3250     118 -77.7000     119 -78.1646     120 -78.0797
     121 -77.2983     122 -78.0205     123 -77.6913     124 -78.0837     125 -77.7521
     126 -77.2678     127 -78.0843     128 -77.7517     129 -78.1205     130 -77.7892
     131 -77.3211     132 -78.1393     133 -77.8118     134 -78.0229     135 -77.6956
     136 -77.4499     137 -78.0822     138 -77.7537     139 -78.0987     140 -77.7243
     141 -77.3258     142 -77.7646     143 -77.4909     144 -78.0846     145 -77.7551
     146 -77.1949     147 -78.0742     148 -77.7442     149 -78.0654     150 -77.7319
     151 -77.3172     152 -77.3570     153 -78.1231     154 -77.7873     155 -77.3609
     156 -77.2200     157 -77.9912     158 -77.6494     159 -77.3557     160 -77.3211
     161 -78.0843     162 -77.7540     163 -77.2675     164 -76.9672
 
 
 
 E-fermi :  -2.1535     XC(G=0):  -4.5401     alpha+bet : -3.6684


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7210      1.00000
      2     -24.6701      1.00000
      3     -24.6278      1.00000
      4     -24.6185      1.00000
      5     -24.6174      1.00000
      6     -24.5564      1.00000
      7     -24.5370      1.00000
      8     -24.5222      1.00000
      9     -24.5194      1.00000
     10     -24.4890      1.00000
     11     -24.4880      1.00000
     12     -24.4844      1.00000
     13     -24.4840      1.00000
     14     -24.4724      1.00000
     15     -24.4702      1.00000
     16     -24.4275      1.00000
     17     -24.3989      1.00000
     18     -24.2208      1.00000
     19     -22.7501      1.00000
     20     -22.7196      1.00000
     21     -22.5731      1.00000
     22     -22.4837      1.00000
     23     -22.4813      1.00000
     24     -22.4683      1.00000
     25     -22.4539      1.00000
     26     -22.4472      1.00000
     27     -22.4393      1.00000
     28     -22.4276      1.00000
     29     -22.4146      1.00000
     30     -22.4082      1.00000
     31     -22.4056      1.00000
     32     -22.3961      1.00000
     33     -22.3832      1.00000
     34     -22.3724      1.00000
     35     -22.3590      1.00000
     36     -22.3144      1.00000
     37     -22.2366      1.00000
     38     -22.1403      1.00000
     39     -22.1131      1.00000
     40     -22.1080      1.00000
     41     -22.1017      1.00000
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    355       1.5720      0.00000
    356       1.5972      0.00000
    357       1.6110      0.00000
    358       1.6148      0.00000
    359       1.6403      0.00000
    360       1.7578      0.00000
    361       1.8411      0.00000
    362       1.8827      0.00000
    363       1.8951      0.00000
    364       1.9061      0.00000
    365       1.9233      0.00000
    366       1.9376      0.00000
    367       1.9527      0.00000
    368       1.9773      0.00000
    369       2.0547      0.00000
    370       2.1140      0.00000
    371       2.1234      0.00000
    372       2.1942      0.00000
    373       2.2080      0.00000
    374       2.2628      0.00000
    375       2.2703      0.00000
    376       2.3054      0.00000
    377       2.3135      0.00000
    378       2.3965      0.00000
    379       2.4444      0.00000
    380       2.5157      0.00000
    381       2.6309      0.00000
    382       2.7112      0.00000
    383       2.9191      0.00000
    384       2.9363      0.00000
    385       2.9505      0.00000
    386       2.9804      0.00000
    387       2.9893      0.00000
    388       3.0388      0.00000
    389       3.1155      0.00000
    390       3.1363      0.00000
    391       3.1592      0.00000
    392       3.2792      0.00000
    393       3.2904      0.00000
    394       3.3153      0.00000
    395       3.3183      0.00000
    396       3.3797      0.00000
    397       3.4549      0.00000
    398       3.5351      0.00000
    399       3.5515      0.00000
    400       3.5531      0.00000
    401       3.5738      0.00000
    402       3.5866      0.00000
    403       3.6003      0.00000
    404       3.6151      0.00000
    405       3.6500      0.00000
    406       3.6993      0.00000
    407       3.7101      0.00000
    408       3.7338      0.00000
    409       3.7428      0.00000
    410       3.7702      0.00000
    411       3.7907      0.00000
    412       3.8152      0.00000
    413       3.8762      0.00000
    414       3.9118      0.00000
    415       4.1343      0.00000
    416       4.1877      0.00000
    417       4.2033      0.00000
    418       4.2203      0.00000
    419       4.2321      0.00000
    420       4.2574      0.00000
    421       4.2651      0.00000
    422       4.3336      0.00000
    423       4.4230      0.00000
    424       4.4945      0.00000
    425       4.6195      0.00000
    426       4.7016      0.00000
    427       4.7222      0.00000
    428       4.7578      0.00000
    429       4.7798      0.00000
    430       4.8043      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6706      1.00000
      2     -24.6620      1.00000
      3     -24.6278      1.00000
      4     -24.6185      1.00000
      5     -24.6174      1.00000
      6     -24.5564      1.00000
      7     -24.5372      1.00000
      8     -24.5221      1.00000
      9     -24.4892      1.00000
     10     -24.4881      1.00000
     11     -24.4844      1.00000
     12     -24.4840      1.00000
     13     -24.4724      1.00000
     14     -24.4702      1.00000
     15     -24.4665      1.00000
     16     -24.4275      1.00000
     17     -24.3988      1.00000
     18     -24.1992      1.00000
     19     -22.6063      1.00000
     20     -22.5773      1.00000
     21     -22.5518      1.00000
     22     -22.4805      1.00000
     23     -22.4777      1.00000
     24     -22.4683      1.00000
     25     -22.4529      1.00000
     26     -22.4472      1.00000
     27     -22.4382      1.00000
     28     -22.4276      1.00000
     29     -22.4145      1.00000
     30     -22.4080      1.00000
     31     -22.4056      1.00000
     32     -22.3961      1.00000
     33     -22.3830      1.00000
     34     -22.3591      1.00000
     35     -22.3412      1.00000
     36     -22.3043      1.00000
     37     -22.1898      1.00000
     38     -22.1387      1.00000
     39     -22.1129      1.00000
     40     -22.1080      1.00000
     41     -22.0830      1.00000
     42     -22.0811      1.00000
     43     -22.0805      1.00000
     44     -22.0729      1.00000
     45     -22.0714      1.00000
     46     -22.0613      1.00000
     47     -22.0593      1.00000
     48     -22.0534      1.00000
     49     -22.0528      1.00000
     50     -22.0352      1.00000
     51     -22.0136      1.00000
     52     -22.0122      1.00000
     53     -21.9742      1.00000
     54     -21.7982      1.00000
     55     -20.4988      1.00000
     56     -18.4160      1.00000
     57     -18.3597      1.00000
     58     -18.3480      1.00000
     59     -18.3339      1.00000
     60     -18.3193      1.00000
     61     -18.3063      1.00000
     62     -18.2889      1.00000
     63     -18.2715      1.00000
     64     -18.1787      1.00000
     65     -16.5970      1.00000
     66     -16.5339      1.00000
     67     -16.5244      1.00000
     68     -16.5179      1.00000
     69     -16.5004      1.00000
     70     -16.4906      1.00000
     71     -16.4720      1.00000
     72     -16.4552      1.00000
     73     -16.3418      1.00000
     74     -15.1560      1.00000
     75     -15.1071      1.00000
     76     -15.0977      1.00000
     77     -15.0795      1.00000
     78     -15.0493      1.00000
     79     -15.0356      1.00000
     80     -15.0286      1.00000
     81     -14.9941      1.00000
     82     -14.9108      1.00000
     83     -14.0312      1.00000
     84     -13.9695      1.00000
     85     -13.9647      1.00000
     86     -13.9496      1.00000
     87     -13.9460      1.00000
     88     -13.9435      1.00000
     89     -13.9103      1.00000
     90     -13.9074      1.00000
     91     -13.7605      1.00000
     92     -12.2415      1.00000
     93     -12.1889      1.00000
     94     -12.1752      1.00000
     95     -12.1740      1.00000
     96     -12.1528      1.00000
     97     -12.1385      1.00000
     98     -12.1232      1.00000
     99     -12.1047      1.00000
    100     -12.0308      1.00000
    101     -11.9016      1.00000
    102     -11.8635      1.00000
    103     -11.8609      1.00000
    104     -11.8531      1.00000
    105     -11.8001      1.00000
    106     -11.7492      1.00000
    107     -11.7427      1.00000
    108     -11.7137      1.00000
    109     -11.6139      1.00000
    110     -11.5740      1.00000
    111     -11.2022      1.00000
    112     -11.1753      1.00000
    113     -11.1711      1.00000
    114     -11.1084      1.00000
    115     -10.9207      1.00000
    116     -10.8917      1.00000
    117     -10.8209      1.00000
    118     -10.7521      1.00000
    119     -10.4452      1.00000
    120     -10.4399      1.00000
    121     -10.2836      1.00000
    122     -10.2632      1.00000
    123     -10.2544      1.00000
    124     -10.2418      1.00000
    125     -10.1759      1.00000
    126     -10.1661      1.00000
    127     -10.1320      1.00000
    128     -10.1227      1.00000
    129     -10.0602      1.00000
    130      -9.9350      1.00000
    131      -9.8967      1.00000
    132      -9.8845      1.00000
    133      -9.8400      1.00000
    134      -9.8312      1.00000
    135      -9.7885      1.00000
    136      -9.7700      1.00000
    137      -9.7122      1.00000
    138      -9.6332      1.00000
    139      -9.6217      1.00000
    140      -9.5992      1.00000
    141      -9.5920      1.00000
    142      -9.5851      1.00000
    143      -9.5541      1.00000
    144      -9.4912      1.00000
    145      -9.4834      1.00000
    146      -9.4151      1.00000
    147      -9.3625      1.00000
    148      -9.3005      1.00000
    149      -9.2830      1.00000
    150      -9.2778      1.00000
    151      -9.2595      1.00000
    152      -9.2215      1.00000
    153      -9.1976      1.00000
    154      -9.1046      1.00000
    155      -9.0287      1.00000
    156      -8.9954      1.00000
    157      -8.9427      1.00000
    158      -8.9342      1.00000
    159      -8.8986      1.00000
    160      -8.8531      1.00000
    161      -8.8214      1.00000
    162      -8.8174      1.00000
    163      -8.8136      1.00000
    164      -8.7930      1.00000
    165      -8.7739      1.00000
    166      -8.7658      1.00000
    167      -8.7610      1.00000
    168      -8.7550      1.00000
    169      -8.7388      1.00000
    170      -8.7260      1.00000
    171      -8.7064      1.00000
    172      -8.6827      1.00000
    173      -8.6704      1.00000
    174      -8.6479      1.00000
    175      -8.5750      1.00000
    176      -8.5617      1.00000
    177      -8.5545      1.00000
    178      -8.5301      1.00000
    179      -8.5204      1.00000
    180      -8.5030      1.00000
    181      -8.4141      1.00000
    182      -8.3987      1.00000
    183      -8.3628      1.00000
    184      -8.3515      1.00000
    185      -8.3283      1.00000
    186      -8.2936      1.00000
    187      -8.2639      1.00000
    188      -8.2550      1.00000
    189      -8.2152      1.00000
    190      -8.1793      1.00000
    191      -8.1002      1.00000
    192      -7.7044      1.00000
    193      -7.6302      1.00000
    194      -7.6105      1.00000
    195      -7.6041      1.00000
    196      -7.5971      1.00000
    197      -7.5740      1.00000
    198      -7.5587      1.00000
    199      -7.5488      1.00000
    200      -7.5268      1.00000
    201      -7.4725      1.00000
    202      -7.4656      1.00000
    203      -7.4609      1.00000
    204      -7.4484      1.00000
    205      -7.4423      1.00000
    206      -7.4292      1.00000
    207      -7.4108      1.00000
    208      -7.4000      1.00000
    209      -7.3914      1.00000
    210      -7.3585      1.00000
    211      -7.3259      1.00000
    212      -7.3120      1.00000
    213      -7.3080      1.00000
    214      -7.2982      1.00000
    215      -7.2826      1.00000
    216      -7.2646      1.00000
    217      -7.2458      1.00000
    218      -7.1607      1.00000
    219      -7.0832      1.00000
    220      -7.0024      1.00000
    221      -6.9615      1.00000
    222      -6.9332      1.00000
    223      -6.9174      1.00000
    224      -6.8910      1.00000
    225      -6.8759      1.00000
    226      -6.8419      1.00000
    227      -6.7762      1.00000
    228      -6.6065      1.00000
    229      -6.5111      1.00000
    230      -6.5023      1.00000
    231      -6.4929      1.00000
    232      -6.4770      1.00000
    233      -6.4698      1.00000
    234      -6.4454      1.00000
    235      -6.4358      1.00000
    236      -6.3505      1.00000
    237      -5.9442      1.00000
    238      -5.8662      1.00000
    239      -5.8446      1.00000
    240      -5.8287      1.00000
    241      -5.7807      1.00000
    242      -5.7226      1.00000
    243      -5.6910      1.00000
    244      -5.6482      1.00000
    245      -5.5999      1.00000
    246      -5.5865      1.00000
    247      -5.5617      1.00000
    248      -5.5346      1.00000
    249      -5.5153      1.00000
    250      -5.5039      1.00000
    251      -5.4974      1.00000
    252      -5.4684      1.00000
    253      -5.4543      1.00000
    254      -5.3774      1.00000
    255      -5.3181      1.00000
    256      -5.3148      1.00000
    257      -5.2834      1.00000
    258      -5.2707      1.00000
    259      -5.2307      1.00000
    260      -5.2038      1.00000
    261      -5.1973      1.00000
    262      -5.1790      1.00000
    263      -5.1490      1.00000
    264      -5.0948      1.00000
    265      -5.0549      1.00000
    266      -5.0468      1.00000
    267      -4.9435      1.00000
    268      -4.8190      1.00000
    269      -4.7893      1.00000
    270      -4.7670      1.00000
    271      -4.7624      1.00000
    272      -4.7497      1.00000
    273      -4.7385      1.00000
    274      -4.7132      1.00000
    275      -4.7042      1.00000
    276      -4.6873      1.00000
    277      -4.6827      1.00000
    278      -4.6799      1.00000
    279      -4.6607      1.00000
    280      -4.6432      1.00000
    281      -4.6167      1.00000
    282      -4.5292      1.00000
    283      -4.5173      1.00000
    284      -4.5001      1.00000
    285      -4.4697      1.00000
    286      -4.4479      1.00000
    287      -4.4398      1.00000
    288      -4.4252      1.00000
    289      -4.4095      1.00000
    290      -4.4035      1.00000
    291      -4.3955      1.00000
    292      -4.3769      1.00000
    293      -4.3637      1.00000
    294      -4.3362      1.00000
    295      -4.3194      1.00000
    296      -4.3143      1.00000
    297      -4.2984      1.00000
    298      -4.2727      1.00000
    299      -4.2519      1.00000
    300      -4.2240      1.00000
    301      -4.1583      1.00000
    302      -4.0814      1.00000
    303      -3.9989      1.00000
    304      -3.9802      1.00000
    305      -3.9613      1.00000
    306      -3.9458      1.00000
    307      -3.9345      1.00000
    308      -3.9275      1.00000
    309      -3.9203      1.00000
    310      -3.9168      1.00000
    311      -3.9017      1.00000
    312      -3.8835      1.00000
    313      -3.8718      1.00000
    314      -3.8590      1.00000
    315      -3.8401      1.00000
    316      -3.8256      1.00000
    317      -3.8044      1.00000
    318      -3.7485      1.00000
    319      -3.7379      1.00000
    320      -3.7335      1.00000
    321      -3.6713      1.00000
    322      -3.6554      1.00000
    323      -3.6384      1.00000
    324      -3.6142      1.00000
    325      -3.5761      1.00000
    326      -3.5714      1.00000
    327      -3.5387      1.00000
    328      -3.4492      1.00000
    329      -2.6307      1.00000
    330      -2.4175      1.00000
    331      -2.4165      1.00000
    332      -2.3884      1.00000
    333      -2.3695      1.00000
    334      -2.3347      1.00000
    335      -2.3243      1.00000
    336      -2.2882      1.00000
    337      -2.2135      1.00000
    338      -1.4917      0.00000
    339      -1.4382      0.00000
    340      -1.1262      0.00000
    341      -0.5791      0.00000
    342      -0.1999      0.00000
    343      -0.1939      0.00000
    344      -0.1804      0.00000
    345      -0.1747      0.00000
    346      -0.1614      0.00000
    347      -0.1429      0.00000
    348      -0.1357      0.00000
    349      -0.1227      0.00000
    350      -0.0244      0.00000
    351       0.0247      0.00000
    352       1.4946      0.00000
    353       1.4990      0.00000
    354       1.5180      0.00000
    355       1.5212      0.00000
    356       1.5347      0.00000
    357       1.5493      0.00000
    358       1.5615      0.00000
    359       1.5823      0.00000
    360       1.6085      0.00000
    361       1.7004      0.00000
    362       1.7096      0.00000
    363       1.7272      0.00000
    364       1.7500      0.00000
    365       1.7946      0.00000
    366       1.8011      0.00000
    367       1.8204      0.00000
    368       1.8264      0.00000
    369       1.8343      0.00000
    370       1.8490      0.00000
    371       1.8654      0.00000
    372       1.8772      0.00000
    373       1.8842      0.00000
    374       1.9671      0.00000
    375       2.0900      0.00000
    376       2.1585      0.00000
    377       2.1655      0.00000
    378       2.4145      0.00000
    379       2.4280      0.00000
    380       2.4520      0.00000
    381       2.4572      0.00000
    382       2.5167      0.00000
    383       2.5216      0.00000
    384       2.5595      0.00000
    385       2.6019      0.00000
    386       2.8616      0.00000
    387       2.8869      0.00000
    388       3.3103      0.00000
    389       3.3273      0.00000
    390       3.3706      0.00000
    391       3.3861      0.00000
    392       3.4189      0.00000
    393       3.5161      0.00000
    394       3.5293      0.00000
    395       3.5557      0.00000
    396       3.5697      0.00000
    397       3.5773      0.00000
    398       3.6022      0.00000
    399       3.7057      0.00000
    400       3.7982      0.00000
    401       3.8067      0.00000
    402       3.8185      0.00000
    403       3.8345      0.00000
    404       3.8421      0.00000
    405       3.8717      0.00000
    406       3.8841      0.00000
    407       3.9664      0.00000
    408       4.1204      0.00000
    409       4.1294      0.00000
    410       4.1515      0.00000
    411       4.1670      0.00000
    412       4.1810      0.00000
    413       4.1909      0.00000
    414       4.2065      0.00000
    415       4.2226      0.00000
    416       4.2512      0.00000
    417       4.2767      0.00000
    418       4.3085      0.00000
    419       4.3223      0.00000
    420       4.3436      0.00000
    421       4.3842      0.00000
    422       4.4414      0.00000
    423       4.5235      0.00000
    424       4.6214      0.00000
    425       4.6593      0.00000
    426       4.6877      0.00000
    427       4.7416      0.00000
    428       4.7965      0.00000
    429       4.8483      0.00000
    430       4.9049      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -24.6557      1.00000
      2     -24.6521      1.00000
      3     -24.6100      1.00000
      4     -24.6010      1.00000
      5     -24.6000      1.00000
      6     -24.5641      1.00000
      7     -24.5392      1.00000
      8     -24.5222      1.00000
      9     -24.5131      1.00000
     10     -24.5121      1.00000
     11     -24.5077      1.00000
     12     -24.4697      1.00000
     13     -24.4668      1.00000
     14     -24.4571      1.00000
     15     -24.4557      1.00000
     16     -24.4502      1.00000
     17     -24.3887      1.00000
     18     -24.1992      1.00000
     19     -22.6316      1.00000
     20     -22.5906      1.00000
     21     -22.5717      1.00000
     22     -22.5131      1.00000
     23     -22.5018      1.00000
     24     -22.4850      1.00000
     25     -22.4841      1.00000
     26     -22.4712      1.00000
     27     -22.4637      1.00000
     28     -22.4555      1.00000
     29     -22.4413      1.00000
     30     -22.4275      1.00000
     31     -22.4104      1.00000
     32     -22.3987      1.00000
     33     -22.3811      1.00000
     34     -22.3752      1.00000
     35     -22.3404      1.00000
     36     -22.3052      1.00000
     37     -22.1828      1.00000
     38     -22.1244      1.00000
     39     -22.0967      1.00000
     40     -22.0910      1.00000
     41     -22.0678      1.00000
     42     -22.0660      1.00000
     43     -22.0635      1.00000
     44     -22.0574      1.00000
     45     -22.0554      1.00000
     46     -22.0446      1.00000
     47     -22.0423      1.00000
     48     -22.0361      1.00000
     49     -22.0352      1.00000
     50     -22.0218      1.00000
     51     -21.9994      1.00000
     52     -21.9943      1.00000
     53     -21.9569      1.00000
     54     -21.7859      1.00000
     55     -20.4988      1.00000
     56     -18.4105      1.00000
     57     -18.3541      1.00000
     58     -18.3406      1.00000
     59     -18.3297      1.00000
     60     -18.3155      1.00000
     61     -18.3054      1.00000
     62     -18.2830      1.00000
     63     -18.2706      1.00000
     64     -18.1754      1.00000
     65     -16.5914      1.00000
     66     -16.5252      1.00000
     67     -16.5183      1.00000
     68     -16.5135      1.00000
     69     -16.4973      1.00000
     70     -16.4887      1.00000
     71     -16.4661      1.00000
     72     -16.4536      1.00000
     73     -16.3382      1.00000
     74     -15.1575      1.00000
     75     -15.1099      1.00000
     76     -15.1017      1.00000
     77     -15.0811      1.00000
     78     -15.0635      1.00000
     79     -15.0419      1.00000
     80     -15.0384      1.00000
     81     -15.0067      1.00000
     82     -14.9197      1.00000
     83     -14.0205      1.00000
     84     -13.9661      1.00000
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    239      -5.9108      1.00000
    240      -5.8994      1.00000
    241      -5.8563      1.00000
    242      -5.7024      1.00000
    243      -5.6217      1.00000
    244      -5.5434      1.00000
    245      -5.5187      1.00000
    246      -5.4791      1.00000
    247      -5.4744      1.00000
    248      -5.4602      1.00000
    249      -5.4474      1.00000
    250      -5.4395      1.00000
    251      -5.4280      1.00000
    252      -5.4244      1.00000
    253      -5.3804      1.00000
    254      -5.3609      1.00000
    255      -5.3265      1.00000
    256      -5.3104      1.00000
    257      -5.2707      1.00000
    258      -5.2514      1.00000
    259      -5.1985      1.00000
    260      -5.0884      1.00000
    261      -5.0396      1.00000
    262      -5.0228      1.00000
    263      -5.0017      1.00000
    264      -4.9773      1.00000
    265      -4.9651      1.00000
    266      -4.9471      1.00000
    267      -4.9341      1.00000
    268      -4.9328      1.00000
    269      -4.9138      1.00000
    270      -4.9079      1.00000
    271      -4.8817      1.00000
    272      -4.8685      1.00000
    273      -4.8272      1.00000
    274      -4.8119      1.00000
    275      -4.7922      1.00000
    276      -4.7818      1.00000
    277      -4.7670      1.00000
    278      -4.7493      1.00000
    279      -4.7391      1.00000
    280      -4.7367      1.00000
    281      -4.7077      1.00000
    282      -4.6285      1.00000
    283      -4.5970      1.00000
    284      -4.5530      1.00000
    285      -4.4709      1.00000
    286      -4.4691      1.00000
    287      -4.4463      1.00000
    288      -4.4432      1.00000
    289      -4.4256      1.00000
    290      -4.4211      1.00000
    291      -4.4007      1.00000
    292      -4.3494      1.00000
    293      -4.3379      1.00000
    294      -4.3305      1.00000
    295      -4.3177      1.00000
    296      -4.3072      1.00000
    297      -4.2960      1.00000
    298      -4.2733      1.00000
    299      -4.2488      1.00000
    300      -4.1909      1.00000
    301      -4.0647      1.00000
    302      -4.0361      1.00000
    303      -3.9976      1.00000
    304      -3.9966      1.00000
    305      -3.9752      1.00000
    306      -3.9598      1.00000
    307      -3.9528      1.00000
    308      -3.9413      1.00000
    309      -3.9366      1.00000
    310      -3.9245      1.00000
    311      -3.9165      1.00000
    312      -3.8760      1.00000
    313      -3.8729      1.00000
    314      -3.8527      1.00000
    315      -3.8443      1.00000
    316      -3.8360      1.00000
    317      -3.8185      1.00000
    318      -3.7917      1.00000
    319      -3.7683      1.00000
    320      -3.7634      1.00000
    321      -3.7374      1.00000
    322      -3.7243      1.00000
    323      -3.7092      1.00000
    324      -3.7004      1.00000
    325      -3.6858      1.00000
    326      -3.6594      1.00000
    327      -3.6456      1.00000
    328      -3.5424      1.00000
    329      -2.5794      1.00000
    330      -2.3918      1.00000
    331      -2.3660      1.00000
    332      -2.3591      1.00000
    333      -2.3434      1.00000
    334      -2.3368      1.00000
    335      -2.3091      1.00000
    336      -2.3013      1.00000
    337      -2.2195      1.00000
    338      -1.5897      0.00000
    339      -1.4291      0.00000
    340      -1.1147      0.00000
    341      -0.6696      0.00000
    342      -0.2950      0.00000
    343      -0.2553      0.00000
    344      -0.2499      0.00000
    345      -0.2321      0.00000
    346      -0.2093      0.00000
    347      -0.2076      0.00000
    348      -0.1711      0.00000
    349      -0.1411      0.00000
    350      -0.0373      0.00000
    351      -0.0211      0.00000
    352       1.5313      0.00000
    353       1.5643      0.00000
    354       1.5752      0.00000
    355       1.5890      0.00000
    356       1.5992      0.00000
    357       1.6141      0.00000
    358       1.6328      0.00000
    359       1.6542      0.00000
    360       1.7655      0.00000
    361       1.8817      0.00000
    362       1.8980      0.00000
    363       1.9061      0.00000
    364       1.9265      0.00000
    365       1.9373      0.00000
    366       1.9510      0.00000
    367       1.9566      0.00000
    368       1.9781      0.00000
    369       2.0573      0.00000
    370       2.1158      0.00000
    371       2.1277      0.00000
    372       2.1967      0.00000
    373       2.2114      0.00000
    374       2.2637      0.00000
    375       2.2724      0.00000
    376       2.3135      0.00000
    377       2.3178      0.00000
    378       2.3992      0.00000
    379       2.4477      0.00000
    380       2.5238      0.00000
    381       2.6898      0.00000
    382       2.7221      0.00000
    383       2.9330      0.00000
    384       2.9443      0.00000
    385       2.9515      0.00000
    386       2.9835      0.00000
    387       2.9914      0.00000
    388       3.0549      0.00000
    389       3.1205      0.00000
    390       3.1390      0.00000
    391       3.1686      0.00000
    392       3.2834      0.00000
    393       3.2925      0.00000
    394       3.3190      0.00000
    395       3.3221      0.00000
    396       3.4040      0.00000
    397       3.4675      0.00000
    398       3.5468      0.00000
    399       3.5525      0.00000
    400       3.5656      0.00000
    401       3.5809      0.00000
    402       3.5894      0.00000
    403       3.6071      0.00000
    404       3.6226      0.00000
    405       3.6582      0.00000
    406       3.7031      0.00000
    407       3.7130      0.00000
    408       3.7419      0.00000
    409       3.7457      0.00000
    410       3.7877      0.00000
    411       3.7955      0.00000
    412       3.8203      0.00000
    413       3.8795      0.00000
    414       3.9261      0.00000
    415       4.1428      0.00000
    416       4.1855      0.00000
    417       4.2103      0.00000
    418       4.2172      0.00000
    419       4.2246      0.00000
    420       4.2602      0.00000
    421       4.2719      0.00000
    422       4.3244      0.00000
    423       4.4058      0.00000
    424       4.4832      0.00000
    425       4.6854      0.00000
    426       4.7124      0.00000
    427       4.7385      0.00000
    428       4.7644      0.00000
    429       4.7822      0.00000
    430       4.8487      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  3.016   9.728  -0.003  -0.001   0.001  -0.009  -0.002   0.003
  9.728  31.154  -0.016  -0.005   0.006  -0.032  -0.009   0.012
 -0.003  -0.016   6.875  -0.001  -0.002  10.341  -0.001  -0.005
 -0.001  -0.005  -0.001   6.867  -0.000  -0.001  10.324   0.000
  0.001   0.006  -0.002  -0.000   6.872  -0.005   0.000  10.334
 -0.009  -0.032  10.341  -0.001  -0.005  14.609  -0.002  -0.009
 -0.002  -0.009  -0.001  10.324   0.000  -0.002  14.582   0.000
  0.003   0.012  -0.005   0.000  10.334  -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   9.728  -0.003  -0.001   0.001  -0.009  -0.002   0.003
  9.728  31.154  -0.016  -0.005   0.006  -0.032  -0.009   0.012
 -0.003  -0.016   6.875  -0.001  -0.002  10.341  -0.001  -0.005
 -0.001  -0.005  -0.001   6.867  -0.000  -0.001  10.324   0.000
  0.001   0.006  -0.002  -0.000   6.872  -0.005   0.000  10.334
 -0.009  -0.032  10.341  -0.001  -0.005  14.609  -0.002  -0.009
 -0.002  -0.009  -0.001  10.324   0.000  -0.002  14.582   0.000
  0.003   0.012  -0.005   0.000  10.334  -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
  0.952  -0.044   0.047   0.011  -0.019  -0.007  -0.002   0.002   0.030   0.012   0.026  -0.010   0.030
 -0.044   0.002  -0.003  -0.001   0.001   0.000   0.000  -0.000  -0.002  -0.001  -0.001   0.001  -0.001
  0.047  -0.003   0.082   0.006   0.019  -0.009  -0.001  -0.002  -0.021   0.006  -0.017  -0.006  -0.023
  0.011  -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
 -0.007   0.000  -0.009  -0.001  -0.002   0.001   0.000   0.000   0.002  -0.001   0.002   0.001   0.002
 -0.002   0.000  -0.001  -0.014   0.001   0.000   0.002  -0.000   0.001   0.000  -0.001   0.000   0.001
  0.002  -0.000  -0.002   0.001  -0.013   0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001  -0.002
  0.030  -0.002  -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   0.016  -0.007   0.015  -0.001
  0.026  -0.001  -0.017   0.013   0.003   0.002  -0.001  -0.000   0.004  -0.007   0.024  -0.010   0.006
 -0.010   0.001  -0.006   0.000  -0.010   0.001   0.000   0.001   0.007   0.015  -0.010   0.049   0.003
  0.030  -0.001  -0.023  -0.007   0.013   0.002   0.001  -0.002   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   0.369
  4        0.139   0.161   0.070   0.370
  5        0.139   0.160   0.070   0.369
  6        0.139   0.160   0.070   0.369
  7        0.139   0.160   0.070   0.369
  8        0.139   0.160   0.070   0.368
  9        0.139   0.160   0.070   0.369
 10        0.139   0.160   0.070   0.369
 11        0.139   0.162   0.071   0.373
 12        0.139   0.160   0.070   0.369
 13        0.139   0.160   0.070   0.369
 14        0.140   0.163   0.072   0.375
 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   0.369
 18        0.342   0.467   5.885   6.695
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.638   0.048   0.000   0.686
 26        0.638   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.685
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.686
 31        0.638   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.685
 33        0.638   0.048   0.000   0.686
 34        0.638   0.048   0.000   0.686
 35        0.638   0.048   0.000   0.686
 36        0.638   0.048   0.000   0.686
 37        0.619   0.121   0.000   0.740
 38        0.849   1.716   0.000   2.565
 39        0.873   1.780   0.000   2.653
 40        0.861   1.687   0.000   2.549
 41        0.860   1.776   0.000   2.636
 42        0.850   1.721   0.000   2.571
 43        0.873   1.780   0.000   2.653
 44        0.849   1.716   0.000   2.565
 45        0.873   1.780   0.000   2.653
 46        0.861   1.687   0.000   2.548
 47        0.860   1.775   0.000   2.635
 48        0.849   1.716   0.000   2.565
 49        0.873   1.780   0.000   2.652
 50        0.850   1.719   0.000   2.569
 51        0.874   1.778   0.000   2.652
 52        0.862   1.692   0.000   2.554
 53        0.861   1.774   0.000   2.636
 54        0.849   1.716   0.000   2.565
 55        0.873   1.780   0.000   2.653
 56        0.861   1.688   0.000   2.549
 57        0.860   1.775   0.000   2.635
 58        0.861   1.688   0.000   2.549
 59        0.859   1.776   0.000   2.636
 60        0.849   1.716   0.000   2.566
 61        0.873   1.780   0.000   2.653
 62        0.861   1.687   0.000   2.548
 63        0.860   1.775   0.000   2.635
 64        0.861   1.686   0.000   2.547
 65        0.860   1.775   0.000   2.634
 66        0.849   1.716   0.000   2.565
 67        0.873   1.780   0.000   2.653
 68        0.861   1.687   0.000   2.549
 69        0.860   1.776   0.000   2.636
 70        0.861   1.687   0.000   2.548
 71        0.860   1.775   0.000   2.635
 72        0.850   1.714   0.000   2.564
 73        0.873   1.780   0.000   2.653
 74        0.861   1.687   0.000   2.549
 75        0.860   1.775   0.000   2.635
 76        0.862   1.688   0.000   2.550
 77        0.861   1.775   0.000   2.636
 78        0.849   1.716   0.000   2.565
 79        0.873   1.780   0.000   2.653
 80        0.861   1.686   0.000   2.547
 81        0.860   1.771   0.000   2.631
 82        0.861   1.687   0.000   2.548
 83        0.860   1.774   0.000   2.634
 84        0.850   1.720   0.000   2.570
 85        0.873   1.781   0.000   2.654
 86        0.861   1.687   0.000   2.548
 87        0.860   1.775   0.000   2.635
 88        0.861   1.687   0.000   2.548
 89        0.860   1.775   0.000   2.635
 90        0.849   1.716   0.000   2.565
 91        0.873   1.780   0.000   2.653
 92        0.849   1.716   0.000   2.565
 93        0.873   1.781   0.000   2.653
 94        0.861   1.687   0.000   2.548
 95        0.860   1.775   0.000   2.635
 96        0.850   1.714   0.000   2.564
 97        0.873   1.780   0.000   2.653
 98        0.849   1.715   0.000   2.564
 99        0.873   1.779   0.000   2.652
100        0.861   1.687   0.000   2.549
101        0.860   1.778   0.000   2.637
102        0.849   1.716   0.000   2.565
103        0.873   1.780   0.000   2.653
104        0.849   1.716   0.000   2.565
105        0.873   1.780   0.000   2.653
106        0.861   1.687   0.000   2.548
107        0.860   1.775   0.000   2.635
108        0.849   1.717   0.000   2.566
109        0.873   1.780   0.000   2.653
110        1.546   3.612   0.000   5.158
111        1.563   3.639   0.000   5.202
112        1.569   3.593   0.000   5.162
113        1.551   3.581   0.000   5.131
114        1.546   3.612   0.000   5.158
115        1.563   3.639   0.000   5.202
116        1.569   3.592   0.000   5.161
117        1.546   3.612   0.000   5.158
118        1.553   3.571   0.000   5.125
119        1.565   3.642   0.000   5.207
120        1.570   3.566   0.000   5.136
121        1.546   3.612   0.000   5.158
122        1.563   3.638   0.000   5.202
123        1.569   3.592   0.000   5.161
124        1.563   3.639   0.000   5.202
125        1.569   3.593   0.000   5.162
126        1.546   3.612   0.000   5.158
127        1.563   3.639   0.000   5.202
128        1.569   3.592   0.000   5.161
129        1.563   3.639   0.000   5.201
130        1.569   3.592   0.000   5.161
131        1.546   3.612   0.000   5.158
132        1.563   3.638   0.000   5.201
133        1.569   3.592   0.000   5.161
134        1.563   3.638   0.000   5.201
135        1.569   3.592   0.000   5.161
136        1.546   3.612   0.000   5.158
137        1.563   3.639   0.000   5.202
138        1.569   3.592   0.000   5.161
139        1.566   3.618   0.000   5.183
140        1.569   3.589   0.000   5.158
141        1.546   3.612   0.000   5.158
142        1.567   3.602   0.000   5.169
143        1.569   3.597   0.000   5.165
144        1.563   3.639   0.000   5.202
145        1.569   3.592   0.000   5.161
146        1.547   3.615   0.000   5.161
147        1.563   3.639   0.000   5.202
148        1.569   3.592   0.000   5.161
149        1.563   3.639   0.000   5.202
150        1.569   3.592   0.000   5.161
151        1.546   3.612   0.000   5.158
152        1.546   3.612   0.000   5.158
153        1.563   3.639   0.000   5.202
154        1.569   3.592   0.000   5.161
155        1.546   3.612   0.000   5.158
156        1.546   3.612   0.000   5.157
157        1.563   3.640   0.000   5.203
158        1.569   3.593   0.000   5.162
159        1.546   3.612   0.000   5.158
160        1.546   3.612   0.000   5.158
161        1.563   3.639   0.000   5.202
162        1.569   3.592   0.000   5.161
163        1.546   3.612   0.000   5.159
164        1.564   3.508   0.000   5.072
------------------------------------------------
tot      162.568 327.979   7.078 497.625
 


 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   0.001
 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        0.016   0.039   3.873   3.928
 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        0.008   0.005   0.000   0.012
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.001   0.000  -0.001
 43        0.001   0.008   0.000   0.010
 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   0.000   0.000   0.000
 50       -0.000  -0.002   0.000  -0.002
 51        0.001   0.014   0.000   0.015
 52        0.001   0.004   0.000   0.005
 53        0.002   0.014   0.000   0.016
 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   0.000   0.000   0.000
 59        0.000  -0.001   0.000  -0.001
 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   0.000   0.000   0.000
 69       -0.000  -0.003   0.000  -0.004
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.001   0.012   0.000   0.012
 73        0.000   0.002   0.000   0.002
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.001   0.003   0.000   0.004
 77        0.001   0.006   0.000   0.006
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.001   0.000   0.001
 81        0.000   0.002   0.000   0.002
 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   0.005   0.000   0.006
 97        0.000   0.001   0.000   0.001
 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       -0.000   0.000   0.000  -0.000
113        0.008   0.101   0.000   0.109
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        0.000   0.000   0.000   0.000
118        0.007   0.098   0.000   0.105
119        0.000   0.007   0.000   0.008
120        0.007   0.073   0.000   0.080
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  -0.001   0.000  -0.001
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.009   0.000   0.009
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.006   0.049   0.000   0.055
140        0.000   0.016   0.000   0.016
141       -0.000   0.000   0.000   0.000
142        0.004   0.026   0.000   0.030
143        0.000   0.001   0.000   0.001
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.002   0.000   0.002
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   0.000   0.000   0.000
155        0.000   0.004   0.000   0.004
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        0.000   0.000   0.000   0.000
164        0.011   0.271   0.000   0.282
------------------------------------------------
tot        0.075   0.767   3.873   4.715
 
    FORLOC:  cpu time    0.2144: real time    0.2144
    FORNL :  cpu time  100.2318: real time  101.0121
    STRESS:  cpu time  847.4505: real time  852.4648
    FORCOR:  cpu time    3.8224: real time    3.8232
    OFIELD:  cpu time    0.0013: real time    0.0013

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

         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)  -12.50344

 E6    (eV) :    -8.4397
 E8    (eV) :    -4.0637
 % E8        : 32.50
    FORVDW:  cpu time    1.4378: real time    1.4383

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   545.48107   545.48107   545.48107
  Ewald   48058.04720 -7773.22224 -9407.93369   115.91037   675.73481    35.55536
  Hartree 54504.99378  5327.96508  3685.25120    93.78709   693.89703    34.18091
  E(xc)   -2922.64423 -2943.42494 -2943.34946    -0.06213    -0.19111     0.15020
  Local  ************ -6244.63716 -2953.39834  -213.74777 -1378.44096   -63.11205
  n-local -1604.84581 -1553.09464 -1551.62085     0.14669    -0.21691    -0.91534
  augment   390.80882   388.30087   387.66170     0.59536     0.60554    -0.32779
  Kinetic 11963.31909 12255.43780 12241.06841     3.22757     8.68916    -5.35743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.84776    -5.13823    -5.09415     0.02873    -0.06525     0.07076
  -------------------------------------------------------------------------------------
  Total      -2.27955    -2.33239    -1.93413    -0.11408     0.01233     0.24463
  in kB      -0.89792    -0.91874    -0.76186    -0.04494     0.00486     0.09636
  external pressure =       -0.86 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
 -----------------------------------------------------------------------------------------------
   -.632E+01 0.760E+02 0.260E+02   0.575E+01 -.745E+02 -.256E+02   0.666E+00 -.186E+01 -.486E+00
   -.615E+01 -.170E+02 -.778E+02   0.559E+01 0.167E+02 0.763E+02   0.653E+00 0.450E+00 0.189E+01
   0.632E+01 0.494E+02 -.589E+02   -.573E+01 -.483E+02 0.579E+02   -.691E+00 -.145E+01 0.131E+01
   0.608E+01 0.616E+02 -.560E+02   -.552E+01 -.605E+02 0.549E+02   -.658E+00 -.141E+01 0.141E+01
   0.619E+01 -.765E+02 -.282E+02   -.562E+01 0.750E+02 0.277E+02   -.661E+00 0.187E+01 0.562E+00
   0.604E+01 -.701E+02 -.173E+02   -.546E+01 0.686E+02 0.168E+02   -.680E+00 0.187E+01 0.554E+00
   0.618E+01 0.215E+02 0.850E+02   -.562E+01 -.211E+02 -.835E+02   -.655E+00 -.472E+00 -.188E+01
   0.566E+01 0.646E+01 0.784E+02   -.514E+01 -.600E+01 -.769E+02   -.606E+00 -.574E+00 -.186E+01
   -.604E+01 -.607E+02 0.552E+02   0.549E+01 0.597E+02 -.541E+02   0.644E+00 0.137E+01 -.137E+01
   -.600E+01 -.608E+02 0.544E+02   0.544E+01 0.597E+02 -.534E+02   0.646E+00 0.140E+01 -.133E+01
   0.147E+01 0.101E+03 0.136E+02   -.194E+01 -.992E+02 -.129E+02   0.594E+00 -.199E+01 -.918E+00
   -.614E+01 0.765E+02 0.258E+02   0.557E+01 -.750E+02 -.254E+02   0.659E+00 -.188E+01 -.550E+00
   -.604E+01 -.183E+02 -.791E+02   0.549E+01 0.179E+02 0.776E+02   0.644E+00 0.483E+00 0.192E+01
   -.178E+02 -.401E+01 -.106E+03   0.170E+02 0.327E+01 0.105E+03   0.910E+00 0.901E+00 0.157E+01
   0.599E+01 0.671E+02 -.493E+02   -.545E+01 -.660E+02 0.482E+02   -.632E+00 -.138E+01 0.137E+01
   0.611E+01 -.851E+02 -.271E+02   -.556E+01 0.836E+02 0.267E+02   -.648E+00 0.184E+01 0.519E+00
   0.646E+01 0.205E+02 0.763E+02   -.588E+01 -.200E+02 -.749E+02   -.677E+00 -.540E+00 -.184E+01
   0.564E+02 -.176E+03 0.139E+03   -.548E+02 0.177E+03 -.143E+03   -.178E+01 -.113E+01 0.432E+01
   0.540E+02 -.382E+02 0.141E+02   -.597E+02 0.398E+02 -.144E+02   0.567E+01 -.161E+01 0.242E+00
   0.549E+02 -.280E+02 0.214E+02   -.606E+02 0.296E+02 -.216E+02   0.569E+01 -.163E+01 0.204E+00
   0.539E+02 0.323E+02 0.271E+02   -.596E+02 -.333E+02 -.284E+02   0.567E+01 0.101E+01 0.129E+01
   0.539E+02 0.290E+02 0.263E+02   -.595E+02 -.301E+02 -.277E+02   0.567E+01 0.101E+01 0.130E+01
   0.549E+02 -.630E+01 -.492E+02   -.606E+02 0.566E+01 0.507E+02   0.569E+01 0.642E+00 -.147E+01
   0.538E+02 0.626E+01 -.400E+02   -.595E+02 -.687E+01 0.415E+02   0.567E+01 0.610E+00 -.152E+01
   -.540E+02 0.369E+02 -.145E+02   0.597E+02 -.386E+02 0.147E+02   -.568E+01 0.161E+01 -.231E+00
   -.539E+02 -.309E+02 -.227E+02   0.595E+02 0.319E+02 0.240E+02   -.567E+01 -.101E+01 -.129E+01
   -.523E+02 -.175E+02 0.353E+02   0.579E+02 0.181E+02 -.369E+02   -.567E+01 -.641E+00 0.151E+01
   0.538E+02 -.394E+02 0.143E+02   -.595E+02 0.411E+02 -.146E+02   0.567E+01 -.162E+01 0.231E+00
   0.540E+02 0.368E+02 0.204E+02   -.596E+02 -.378E+02 -.217E+02   0.566E+01 0.105E+01 0.129E+01
   0.538E+02 0.730E+01 -.396E+02   -.595E+02 -.791E+01 0.412E+02   0.567E+01 0.611E+00 -.152E+01
   -.539E+02 0.357E+02 -.160E+02   0.595E+02 -.374E+02 0.162E+02   -.567E+01 0.162E+01 -.235E+00
   -.545E+02 0.464E+02 -.110E+02   0.602E+02 -.480E+02 0.112E+02   -.568E+01 0.160E+01 -.211E+00
   -.540E+02 -.292E+02 -.322E+02   0.597E+02 0.303E+02 0.335E+02   -.566E+01 -.107E+01 -.128E+01
   -.539E+02 -.344E+02 -.250E+02   0.595E+02 0.354E+02 0.263E+02   -.567E+01 -.101E+01 -.130E+01
   -.538E+02 -.483E+01 0.412E+02   0.595E+02 0.544E+01 -.428E+02   -.567E+01 -.610E+00 0.153E+01
   -.538E+02 -.527E+01 0.401E+02   0.595E+02 0.589E+01 -.417E+02   -.567E+01 -.617E+00 0.152E+01
   0.362E+02 -.782E+02 0.139E+03   -.402E+02 0.819E+02 -.145E+03   0.400E+01 -.367E+01 0.616E+01
   0.901E+01 0.877E+01 0.863E+02   -.729E+01 -.119E+02 -.902E+02   -.172E+01 0.312E+01 0.393E+01
   0.101E+03 -.675E+02 0.305E+02   -.103E+03 0.684E+02 -.303E+02   0.200E+01 -.982E+00 -.223E+00
   0.249E+02 0.987E+02 0.102E+03   -.283E+02 -.101E+03 -.107E+03   0.338E+01 0.216E+01 0.490E+01
   -.213E+02 0.391E+02 0.374E+02   0.206E+02 -.395E+02 -.382E+02   0.731E+00 0.379E+00 0.791E+00
   0.223E+02 0.845E+02 0.115E+03   -.204E+02 -.878E+02 -.119E+03   -.195E+01 0.334E+01 0.415E+01
   0.108E+03 -.218E+02 0.589E+02   -.111E+03 0.227E+02 -.589E+02   0.216E+01 -.972E+00 -.416E-01
   0.861E+01 0.710E+02 -.468E+02   -.690E+01 -.728E+02 0.514E+02   -.171E+01 0.180E+01 -.466E+01
   0.101E+03 0.632E+02 0.483E+02   -.103E+03 -.635E+02 -.492E+02   0.200E+01 0.287E+00 0.987E+00
   0.252E+02 0.371E+02 -.133E+03   -.285E+02 -.401E+02 0.137E+03   0.338E+01 0.311E+01 -.431E+01
   -.215E+02 0.127E+02 -.473E+02   0.207E+02 -.132E+02 0.480E+02   0.725E+00 0.471E+00 -.701E+00
   0.856E+01 0.620E+02 -.498E+02   -.685E+01 -.638E+02 0.544E+02   -.170E+01 0.178E+01 -.465E+01
   0.101E+03 0.499E+02 0.441E+02   -.103E+03 -.502E+02 -.451E+02   0.199E+01 0.284E+00 0.100E+01
   -.165E+02 -.132E+03 -.926E+02   0.182E+02 0.137E+03 0.917E+02   -.178E+01 -.501E+01 0.946E+00
   0.964E+02 -.476E+02 -.109E+03   -.985E+02 0.469E+02 0.109E+03   0.210E+01 0.689E+00 -.511E+00
   0.332E+02 -.162E+03 0.136E+01   -.366E+02 0.167E+03 -.573E+00   0.343E+01 -.518E+01 -.777E+00
   -.357E+02 -.929E+02 -.212E+02   0.350E+02 0.938E+02 0.212E+02   0.686E+00 -.840E+00 0.437E-02
   0.859E+01 -.798E+02 -.326E+02   -.688E+01 0.847E+02 0.318E+02   -.170E+01 -.496E+01 0.793E+00
   0.101E+03 0.607E+01 -.723E+02   -.103E+03 -.673E+01 0.730E+02   0.200E+01 0.684E+00 -.749E+00
   -.250E+02 -.102E+03 -.105E+03   0.283E+02 0.104E+03 0.110E+03   -.334E+01 -.216E+01 -.483E+01
   0.214E+02 -.436E+02 -.392E+02   -.207E+02 0.440E+02 0.399E+02   -.715E+00 -.365E+00 -.732E+00
   -.244E+02 -.796E+02 -.823E+02   0.278E+02 0.817E+02 0.871E+02   -.336E+01 -.216E+01 -.483E+01
   0.235E+02 -.106E+02 -.158E+02   -.228E+02 0.110E+02 0.164E+02   -.692E+00 -.335E+00 -.697E+00
   -.875E+01 -.132E+02 -.883E+02   0.703E+01 0.162E+02 0.922E+02   0.172E+01 -.311E+01 -.388E+01
   -.101E+03 0.625E+02 -.321E+02   0.103E+03 -.635E+02 0.319E+02   -.200E+01 0.997E+00 0.263E+00
   -.251E+02 -.298E+02 0.149E+03   0.285E+02 0.329E+02 -.153E+03   -.338E+01 -.312E+01 0.432E+01
   0.215E+02 -.652E+01 0.646E+02   -.208E+02 0.700E+01 -.653E+02   -.725E+00 -.480E+00 0.708E+00
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 -----------------------------------------------------------------------------------------------
   0.229E+02 -.482E+01 0.430E+01   -.853E-13 -.341E-12 0.227E-12   -.229E+02 0.482E+01 -.430E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.19937     20.79429      7.11453        -0.000136      0.000212     -0.000139
      3.22976      8.83002      1.04632         0.000179     -0.000284     -0.000183
      1.30379     16.55572     15.70373         0.000201     -0.000456     -0.000878
      5.92875     16.58230      0.59865        -0.000914     -0.000367     -0.000226
      1.33370     18.38468      0.40309        -0.001129     -0.000036      0.001791
      5.93974      5.30437      7.96101         0.000521      0.000003     -0.000472
      1.34522      4.24365      6.49091         0.000151     -0.000169     -0.000113
      5.89594     17.28966     14.04560        -0.000222      0.000319     -0.000855
      0.93206     -3.49334     22.00900        -0.000186      0.000039      0.000158
      5.53396     -3.50782      6.92963         0.000002      0.000068      0.000905
      0.94297      7.78041     14.67654         0.003116      0.001140      0.001023
      5.52585     -5.29631     22.19156        -0.000210     -0.000257     -0.000266
      0.93966     -4.24818      8.58427        -0.000110     -0.000444      0.000579
      5.46128      8.78448     16.12742         0.001337     -0.002715     -0.001361
      3.64224      3.50010      8.14257         0.000283      0.000378     -0.000467
      3.63906     -7.74819     15.51017        -0.000166     -0.000372      0.000691
      3.62935      4.25061     21.55543        -0.000332      0.001636      0.000345
      3.34841      9.71602     14.11517        -0.004308     -0.001954      0.009557
      3.33919     20.28187      3.68094        -0.000624     -0.000327      0.000711
      1.06587      7.20677     11.23746         0.002749      0.002652      0.000157
      3.36070      6.12703      3.20776         0.000458     -0.000803      0.000634
      1.02675     19.15781     10.74801         0.000400     -0.000533      0.000223
      3.31167     12.75737     15.70402         0.001374      0.000131      0.001832
      1.05987     12.79446      0.64397        -0.000201     -0.000038     -0.000296
      1.19543     18.90931      3.83559        -0.000568     -0.000838      0.000553
      1.21395      6.94827      4.32998        -0.000012     -0.000495      0.000206
      1.17438     13.32613     14.46364        -0.000747     -0.002477     -0.003798
      5.65608     -5.82537     18.77181         0.000166     -0.000922     -0.000094
      5.63783      6.11743     18.27322         0.000895     -0.000237      0.000862
      5.66166     -0.28298      8.17333         0.000073     -0.000085      0.001080
      3.50896     -7.20841     18.92615         0.000594     -0.000457      0.001016
      5.81553      5.83660     11.37499         0.001596      0.002548     -0.004389
      3.48296      6.98273     19.39438         0.002030      0.000799     -0.000286
      5.80731     -6.12179     11.87744         0.000584      0.000139     -0.000765
      3.51287      0.27707      6.89356         0.000077     -0.000360      0.000675
      5.80075      0.28934     21.98127        -0.000840      0.000280     -0.000863
      3.73787     10.84502     11.93601        -0.025073     -0.008116     -0.012143
      5.16556     20.44456      4.78942        -0.000428     -0.001590     -0.001462
      4.38541     19.98226      3.72291        -0.000111     -0.000756     -0.000030
      0.58644     20.42066      5.89358         0.001559     -0.000074      0.000514
      6.53931     20.03285      4.81356         0.000764     -0.001071     -0.000457
      2.90357      7.36772     12.32673         0.004535     -0.002241     -0.003826
      2.11156      6.90479     11.27303         0.001548     -0.000940     -0.002331
      5.19113      6.99657      2.51270         0.001399     -0.001249      0.002188
      4.40653      6.31202      3.44877         0.000728     -0.000749      0.001453
      0.61563      7.95865      1.98153         0.002089     -0.000647      0.000387
      6.56404      7.22448      2.86017         0.000753     -0.000911      0.000872
      2.85879     20.02586     10.05473         0.000615     -0.001515      0.001772
      2.07208     19.34305     10.99109         0.000746     -0.000683      0.000675
      5.15010     11.72994     15.31673         0.001252      0.001591     -0.002428
      4.35925     12.87809     15.43240        -0.001622      0.004129      0.001202
      0.55557     10.77371     14.73931        -0.006128     -0.006072      0.005157
      6.52383     11.91393     14.95271         0.000305      0.006471     -0.000929
      2.89173     11.75839      0.24212         0.000602      0.002425     -0.000594
      2.10523     12.91059      0.36145        -0.000269      0.000482     -0.000465
      3.94645     18.76472      1.62551        -0.002434     -0.000613      0.001922
      4.88439     19.15636      2.70483        -0.001677      0.000813      0.002457
      1.66409      5.67614      9.18433         0.003820     -0.002647     -0.000879
      2.60551      6.07098     10.25820         0.000456     -0.000283      0.000071
      6.25806     18.74390      2.72947        -0.001202      0.000551      0.003559
      0.14896     19.20812      3.79488        -0.001909      0.000102      0.000976
      3.95995      5.11482      5.55585        -0.001328     -0.000040      0.001143
      4.90071      5.84974      4.67744        -0.000129      0.000588     -0.000969
      1.62186     18.15179     13.10289        -0.001071     -0.000228      0.000546
      2.56340     18.88402     12.22227        -0.000701      0.000435     -0.000606
      6.27369      6.07748      5.02470        -0.001123      0.001103     -0.001664
      0.16826      6.76255      4.08897         0.000479      0.000216     -0.000478
      3.91342     15.30317     15.41718        -0.005532     -0.002128      0.002243
      4.85355     14.17345     15.22458        -0.000085     -0.001566      0.000667
      1.65442     15.33460      0.32744        -0.002935     -0.001364      0.000135
      2.59658     14.20523      0.13826        -0.001253     -0.000972     -0.000468
      6.22931     14.35969     14.86261        -0.001117     -0.004048     -0.001989
      0.12885     13.20584     14.74363        -0.002250     -0.003267     -0.001070
      2.91169     -5.67329     20.97039         0.002223     -0.000336      0.000586
      1.96994     -6.06938     19.89611         0.000929     -0.001534     -0.000842
      5.20709      7.35175     13.43977         0.004846      0.003615      0.000641
      4.27602      6.96555     12.35143         0.003558     -0.000308     -0.001439
      0.59702     -5.65446     19.87162         0.000744     -0.001682     -0.001401
      6.70174     -6.12701     18.81256         0.001125     -0.001490     -0.000642
      2.87783      8.00381     17.04595        -0.002096     -0.001431     -0.003168
      1.93933      7.25299     17.92751         0.004451     -0.001742      0.007327
      5.21416     -5.11639      9.52374         0.001162     -0.000176     -0.000545
      4.27107     -5.84901     10.40331         0.001103     -0.000835      0.001273
      0.57214      7.00500     17.58412         0.000663     -0.000656     -0.000485
      6.68221      6.31025     18.51494         0.002640     -0.000656      0.002527
      2.91872     -2.26139      7.20995         0.001537     -0.000593      0.001274
      1.97589     -1.13325      7.39974         0.000962      0.001529      0.000510
      5.20617     -2.24908     22.29227        -0.000174     -0.000506     -0.000423
      4.26368     -1.12187     22.48517         0.000417      0.001244     -0.000686
      0.60357     -1.31964      7.77324         0.001266      0.002004      0.000839
      6.70712     -0.16711      7.89120         0.000693      0.001101      0.000536
      1.67797     -7.38069     17.82763         0.000281     -0.000119      0.001727
      2.46328     -6.90700     18.88516        -0.000406     -0.000049      0.001076
      6.25350     -7.36646     16.72994        -0.000571     -0.001851     -0.000919
      0.30523     -6.96584     17.80206        -0.000906     -0.000088      0.000777
      3.97941      5.66082     10.28064        -0.000656      0.001992      0.001678
      4.76904      6.13563     11.33799         0.002302     -0.000950     -0.000842
      1.66337      6.08540     20.08433         0.001302      0.003253     -0.002790
      2.43946      6.78696     19.15254        -0.003036      0.000265     -0.000915
      6.24602      5.10794     20.61795        -0.004276      0.001230     -0.000515
      0.29184      5.84740     19.74082        -0.001213      0.001923     -0.002539
      3.97562     -6.98999     12.57042         0.000493      0.000936     -0.002156
      4.76215     -6.30783     11.63434        -0.000340      0.000045     -0.000950
      1.68167      1.31394      7.29565        -0.000201     -0.002097      0.000713
      2.46760      0.16129      7.17651        -0.000118     -0.001440      0.000598
      6.25709      2.25543      7.86180        -0.000242      0.001290     -0.000220
      0.30931      1.12751      7.66898        -0.000674     -0.001620      0.000322
      3.96825      1.32487     22.38049        -0.001963     -0.002918     -0.000420
      4.75530      0.17272     22.26315        -0.000532     -0.000428     -0.000440
      4.59299     21.23798      5.72095        -0.000752      0.001159      0.001307
      0.15905     21.23756      6.80101        -0.000284      0.000356     -0.000060
      1.77667     19.97439      5.92685        -0.000992      0.000336      0.000095
      2.32925      8.16309     13.26089         0.001108      0.002638      0.000617
      4.62247      7.39833      1.35573        -0.000265     -0.000342     -0.000902
      0.19164      8.33102      0.81769        -0.000167     -0.000719     -0.000038
      1.80580      8.20901      2.35232        -0.000179     -0.001053     -0.000419
      2.29249     20.42540      8.89634        -0.000203     -0.000345     -0.001260
      4.58043     10.52787     15.55760        -0.001167     -0.003005     -0.002291
      0.11879      9.59228     14.97940         0.002328      0.003986      0.002170
      1.74686     10.97694     14.32437         0.004368      0.002006      0.005425
      2.32451     10.55525      0.47821        -0.000760     -0.001237      0.000131
      4.37406     17.94476      0.72183        -0.001176     -0.001094      0.000976
      2.75622     19.21075      1.59220        -0.000912     -0.001375      0.001702
      2.08902      4.85716      8.27774         0.000036      0.001713      0.002582
      0.47303      6.11987      9.15492        -0.002800      0.003479      0.000465
      6.83002     17.94778      1.80161        -0.000227     -0.002441     -0.000518
      4.38460      4.74179      6.71945         0.000271      0.000988      0.000348
      2.76981      4.86372      5.18548         0.000318      0.000498      0.000596
      2.04533     17.78431     14.26877         0.000683      0.000073     -0.000571
      0.43166     17.89733     12.73374         0.000510      0.000867      0.000355
      6.84276      5.67477      6.18143         0.000965      0.000438      0.001216
      4.34000     16.49598     15.15804         0.001695      0.000104     -0.000196
      2.72231     15.10842     15.81769         0.003363      0.001182     -0.001011
      2.07892     16.52672      0.06161        -0.000606      0.000871     -0.001174
      0.46388     15.14043      0.73009        -0.000297      0.000226     -0.001104
      6.79663     15.55924     14.63042        -0.000308     -0.000601     -0.002962
      2.48690     -4.85257     21.87475         0.000292     -0.000474     -0.000279
      4.10246     -6.11842     21.00082        -0.000762      0.000391      0.000711
      4.73863      8.08264     14.39842         0.000217      0.007262     -0.006237
      6.41622      6.96367     13.44659         0.006638     -0.001875     -0.002026
      0.02901     -4.85062     20.79562        -0.000520      0.000510      0.000961
      2.47249      8.37683     15.88100         0.003316     -0.000606      0.001331
      4.06220      8.24560     17.44940         0.006486     -0.002052      0.003508
      4.79082     -4.74454      8.35973         0.000534     -0.000465      0.000563
      6.40461     -4.86678      9.89455        -0.000383     -0.000459     -0.000781
      0.00299      7.40041     16.42580         0.001567     -0.000981     -0.000457
      2.49542     -3.45464      7.47429         0.000067     -0.000049      0.001391
      4.10934     -2.06642      6.80844        -0.000007     -0.000208      0.001501
      4.78299     -3.44346     22.55300         0.000221      0.000470      0.000365
      6.39676     -2.05392     21.89061         0.000619     -0.000082     -0.000514
      0.03643     -2.52171      8.01219        -0.000538     -0.001581      0.001837
      2.24661     -8.18760     16.90524         0.000679     -0.001812     -0.000511
      6.67691     -8.19478     15.83025        -0.000020     -0.000700      0.000190
      5.06335     -6.92078     16.69514         0.000722     -0.001292      0.000364
      4.54654      4.85792      9.35716         0.000361      0.000058     -0.001506
      2.23812      5.67809     21.23799         0.000921      0.001232      0.002889
      6.67210      4.73887     21.78263         0.000117      0.001107      0.003001
      5.05651      4.85114     20.24851         0.001818      0.003847      0.002342
      4.54322     -7.38844     13.72968         0.001327     -0.000151      0.001576
      2.24923      2.51632      7.05868         0.000348      0.000599      0.000046
      6.68076      3.44928      7.60078        -0.000242     -0.000394     -0.001058
      5.06648      2.06027      8.26365        -0.000932      0.000001      0.000060
      4.53423      2.52622     22.14057         0.000000      0.002360     -0.001009
      4.22532     10.41367     12.65803        -0.012040      0.018861     -0.016495
 -----------------------------------------------------------------------------------
    total drift:                                0.002110     -0.002905     -0.000887


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1204.30859806 eV

  energy  without entropy=    -1204.30859806  energy(sigma->0) =    -1204.30859806
 


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


    POTLOK:  cpu time   41.0085: real time   41.0159


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


 stress matrix after NEB project (eV)
     -2.27955     -0.11408      0.24463
     -0.11408     -2.33239      0.01233
      0.24463      0.01233     -1.93413
  FORCES: max atom, RMS     0.029017    0.004353
  FORCE total and by dimension    0.055741    0.025073
  Stress total and by dimension    3.810938    2.332391
 writing wavefunctions
     LOOP+:  cpu time 3068.5756: real time 3088.5047
    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   0.369
  4        0.139   0.161   0.070   0.370
  5        0.139   0.160   0.070   0.369
  6        0.139   0.160   0.070   0.369
  7        0.139   0.160   0.070   0.369
  8        0.139   0.160   0.070   0.368
  9        0.139   0.160   0.070   0.369
 10        0.139   0.160   0.070   0.369
 11        0.139   0.162   0.071   0.373
 12        0.139   0.160   0.070   0.369
 13        0.139   0.160   0.070   0.369
 14        0.140   0.163   0.072   0.375
 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   0.369
 18        0.342   0.467   5.885   6.695
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.638   0.048   0.000   0.686
 26        0.638   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.685
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.686
 31        0.638   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.685
 33        0.638   0.048   0.000   0.686
 34        0.638   0.048   0.000   0.686
 35        0.638   0.048   0.000   0.686
 36        0.638   0.048   0.000   0.686
 37        0.619   0.121   0.000   0.740
 38        0.849   1.716   0.000   2.565
 39        0.873   1.780   0.000   2.653
 40        0.861   1.687   0.000   2.549
 41        0.860   1.776   0.000   2.636
 42        0.850   1.721   0.000   2.571
 43        0.873   1.780   0.000   2.653
 44        0.849   1.716   0.000   2.565
 45        0.873   1.780   0.000   2.653
 46        0.861   1.687   0.000   2.548
 47        0.860   1.775   0.000   2.635
 48        0.849   1.716   0.000   2.565
 49        0.873   1.780   0.000   2.652
 50        0.850   1.719   0.000   2.569
 51        0.874   1.778   0.000   2.652
 52        0.862   1.692   0.000   2.554
 53        0.861   1.774   0.000   2.636
 54        0.849   1.716   0.000   2.565
 55        0.873   1.780   0.000   2.653
 56        0.861   1.688   0.000   2.549
 57        0.860   1.775   0.000   2.635
 58        0.861   1.688   0.000   2.549
 59        0.859   1.776   0.000   2.636
 60        0.849   1.716   0.000   2.566
 61        0.873   1.780   0.000   2.653
 62        0.861   1.687   0.000   2.548
 63        0.860   1.775   0.000   2.635
 64        0.861   1.686   0.000   2.547
 65        0.860   1.775   0.000   2.634
 66        0.849   1.716   0.000   2.565
 67        0.873   1.780   0.000   2.653
 68        0.861   1.687   0.000   2.549
 69        0.860   1.776   0.000   2.636
 70        0.861   1.687   0.000   2.548
 71        0.860   1.775   0.000   2.635
 72        0.850   1.714   0.000   2.564
 73        0.873   1.780   0.000   2.653
 74        0.861   1.687   0.000   2.549
 75        0.860   1.775   0.000   2.635
 76        0.862   1.688   0.000   2.550
 77        0.861   1.775   0.000   2.636
 78        0.849   1.716   0.000   2.565
 79        0.873   1.780   0.000   2.653
 80        0.861   1.686   0.000   2.547
 81        0.860   1.771   0.000   2.631
 82        0.861   1.687   0.000   2.548
 83        0.860   1.774   0.000   2.634
 84        0.850   1.720   0.000   2.570
 85        0.873   1.781   0.000   2.654
 86        0.861   1.687   0.000   2.548
 87        0.860   1.775   0.000   2.635
 88        0.861   1.687   0.000   2.548
 89        0.860   1.775   0.000   2.635
 90        0.849   1.716   0.000   2.565
 91        0.873   1.780   0.000   2.653
 92        0.849   1.716   0.000   2.565
 93        0.873   1.781   0.000   2.653
 94        0.861   1.687   0.000   2.548
 95        0.860   1.775   0.000   2.635
 96        0.850   1.714   0.000   2.564
 97        0.873   1.780   0.000   2.653
 98        0.849   1.715   0.000   2.564
 99        0.873   1.779   0.000   2.652
100        0.861   1.687   0.000   2.549
101        0.860   1.778   0.000   2.637
102        0.849   1.716   0.000   2.565
103        0.873   1.780   0.000   2.653
104        0.849   1.716   0.000   2.565
105        0.873   1.780   0.000   2.653
106        0.861   1.687   0.000   2.548
107        0.860   1.775   0.000   2.635
108        0.849   1.717   0.000   2.566
109        0.873   1.780   0.000   2.653
110        1.546   3.612   0.000   5.158
111        1.563   3.639   0.000   5.202
112        1.569   3.593   0.000   5.162
113        1.551   3.581   0.000   5.131
114        1.546   3.612   0.000   5.158
115        1.563   3.639   0.000   5.202
116        1.569   3.592   0.000   5.161
117        1.546   3.612   0.000   5.158
118        1.553   3.571   0.000   5.125
119        1.565   3.642   0.000   5.207
120        1.570   3.566   0.000   5.136
121        1.546   3.612   0.000   5.158
122        1.563   3.638   0.000   5.202
123        1.569   3.592   0.000   5.161
124        1.563   3.639   0.000   5.202
125        1.569   3.593   0.000   5.162
126        1.546   3.612   0.000   5.158
127        1.563   3.639   0.000   5.202
128        1.569   3.592   0.000   5.161
129        1.563   3.639   0.000   5.201
130        1.569   3.592   0.000   5.161
131        1.546   3.612   0.000   5.158
132        1.563   3.638   0.000   5.201
133        1.569   3.592   0.000   5.161
134        1.563   3.638   0.000   5.201
135        1.569   3.592   0.000   5.161
136        1.546   3.612   0.000   5.158
137        1.563   3.639   0.000   5.202
138        1.569   3.592   0.000   5.161
139        1.566   3.618   0.000   5.183
140        1.569   3.589   0.000   5.158
141        1.546   3.612   0.000   5.158
142        1.567   3.602   0.000   5.169
143        1.569   3.597   0.000   5.165
144        1.563   3.639   0.000   5.202
145        1.569   3.592   0.000   5.161
146        1.547   3.615   0.000   5.161
147        1.563   3.639   0.000   5.202
148        1.569   3.592   0.000   5.161
149        1.563   3.639   0.000   5.202
150        1.569   3.592   0.000   5.161
151        1.546   3.612   0.000   5.158
152        1.546   3.612   0.000   5.158
153        1.563   3.639   0.000   5.202
154        1.569   3.592   0.000   5.161
155        1.546   3.612   0.000   5.158
156        1.546   3.612   0.000   5.157
157        1.563   3.640   0.000   5.203
158        1.569   3.593   0.000   5.162
159        1.546   3.612   0.000   5.158
160        1.546   3.612   0.000   5.158
161        1.563   3.639   0.000   5.202
162        1.569   3.592   0.000   5.161
163        1.546   3.612   0.000   5.159
164        1.564   3.508   0.000   5.072
------------------------------------------------
tot      162.568 327.979   7.078 497.625
 


 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   0.001
 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        0.016   0.039   3.873   3.928
 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        0.008   0.005   0.000   0.012
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.001   0.000  -0.001
 43        0.001   0.008   0.000   0.010
 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   0.000   0.000   0.000
 50       -0.000  -0.002   0.000  -0.002
 51        0.001   0.014   0.000   0.015
 52        0.001   0.004   0.000   0.005
 53        0.002   0.014   0.000   0.016
 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   0.000   0.000   0.000
 59        0.000  -0.001   0.000  -0.001
 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   0.000   0.000   0.000
 69       -0.000  -0.003   0.000  -0.004
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.001   0.012   0.000   0.012
 73        0.000   0.002   0.000   0.002
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.001   0.003   0.000   0.004
 77        0.001   0.006   0.000   0.006
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.001   0.000   0.001
 81        0.000   0.002   0.000   0.002
 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   0.005   0.000   0.006
 97        0.000   0.001   0.000   0.001
 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       -0.000   0.000   0.000  -0.000
113        0.008   0.101   0.000   0.109
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        0.000   0.000   0.000   0.000
118        0.007   0.098   0.000   0.105
119        0.000   0.007   0.000   0.008
120        0.007   0.073   0.000   0.080
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  -0.001   0.000  -0.001
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.009   0.000   0.009
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.006   0.049   0.000   0.055
140        0.000   0.016   0.000   0.016
141       -0.000   0.000   0.000   0.000
142        0.004   0.026   0.000   0.030
143        0.000   0.001   0.000   0.001
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.002   0.000   0.002
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   0.000   0.000   0.000
155        0.000   0.004   0.000   0.004
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        0.000   0.000   0.000   0.000
164        0.011   0.271   0.000   0.282
------------------------------------------------
tot        0.075   0.767   3.873   4.715
 

 total amount of memory used by VASP on root node   287595. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      52624. 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):     3345.723
                            User time (sec):     3339.560
                          System time (sec):        6.163
                         Elapsed time (sec):     3369.510
  
                   Maximum memory used (kb):      628504.
                   Average memory used (kb):           0.
  
                          Minor page faults:       403157
                          Major page faults:            8
                 Voluntary context switches:         9039
