 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.22  17:04:26
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
   VRHFIN =Mn: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2025.2664 eV,  148.8529 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   54.938; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  569.085                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.798    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8287   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -50.4666628     23  2.000                                             
     1     -1.3605826     23  2.000                                             
     2     -3.3744729     23  2.300                                             
     2     -4.7350555     23  2.300                                             
     0     -4.1331431     23  2.300                                             
     0      7.6656591     23  2.300                                             
     3      9.5240782     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      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 Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Mn_pv 02Aug2007               :
 energy of atom  1       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  5       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mn  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.250  0.196  0.304- 109 2.14 119 2.17 123 2.17 147 2.46 145 2.46
   2  0.250  0.804  0.696- 110 2.14 120 2.17 124 2.17 148 2.46 146 2.46
   3  0.402  0.108  0.304- 111 2.13 115 2.17 121 2.17 149 2.46 147 2.46
   4  0.098  0.892  0.696- 112 2.13 116 2.17 122 2.17 150 2.46 148 2.46
   5  0.097  0.196  0.392- 113 2.14 125 2.17 136 2.17 145 2.45 155 2.46
   6  0.403  0.804  0.608- 114 2.14 126 2.17 135 2.17 146 2.45 156 2.46
   7  0.750  0.196  0.304- 127 2.14 137 2.17 141 2.17 153 2.46 151 2.46
   8  0.750  0.804  0.696- 128 2.14 138 2.17 142 2.17 154 2.46 152 2.46
   9  0.902  0.108  0.304- 129 2.13 133 2.17 139 2.17 155 2.46 153 2.46
  10  0.598  0.892  0.696- 130 2.13 134 2.17 140 2.17 156 2.46 154 2.46
  11  0.597  0.196  0.392- 131 2.14 143 2.17 118 2.17 151 2.45 149 2.46
  12  0.903  0.804  0.608- 132 2.14 144 2.17 117 2.17 152 2.45 150 2.46
  13  0.364  0.003  0.385-  49 1.09
  14  0.136  0.997  0.615-  50 1.09
  15  0.111  0.382  0.499-  51 1.09
  16  0.389  0.618  0.501-  52 1.09
  17  0.172  0.115  0.118-  53 1.09
  18  0.328  0.885  0.882-  54 1.09
  19  0.387  0.004  0.118-  55 1.09
  20  0.113  0.996  0.882-  56 1.09
  21  0.329  0.382  0.383-  58 1.09
  22  0.171  0.618  0.617-  57 1.09
  23  0.134  0.113  0.495-  59 1.09
  24  0.366  0.887  0.505-  60 1.09
  25  0.864  0.003  0.385-  85 1.09
  26  0.636  0.997  0.615-  86 1.09
  27  0.611  0.382  0.499-  87 1.09
  28  0.889  0.618  0.501-  88 1.09
  29  0.672  0.115  0.118-  89 1.09
  30  0.828  0.885  0.882-  90 1.09
  31  0.887  0.004  0.118-  91 1.09
  32  0.613  0.996  0.882-  92 1.09
  33  0.829  0.382  0.383-  94 1.09
  34  0.671  0.618  0.617-  93 1.09
  35  0.634  0.113  0.495-  95 1.09
  36  0.866  0.887  0.505-  96 1.09
  37  0.281  0.073  0.393- 115 1.37  49 1.40  47 1.42
  38  0.219  0.927  0.607- 116 1.37  50 1.40  48 1.42
  39  0.006  0.680  0.574- 117 1.37  88 1.40  45 1.42
  40  0.494  0.320  0.426- 118 1.37  87 1.40  46 1.42
  41  0.085  0.106  0.180- 119 1.37  53 1.40  43 1.42
  42  0.415  0.894  0.820- 120 1.37  54 1.40  44 1.42
  43  0.005  0.074  0.180- 139 1.37  91 1.40  41 1.42
  44  0.495  0.926  0.820- 140 1.37  92 1.40  42 1.42
  45  0.085  0.680  0.606- 124 1.37  57 1.40  39 1.42
  46  0.415  0.320  0.394- 123 1.37  58 1.40  40 1.42
  47  0.217  0.105  0.425- 125 1.37  59 1.40  37 1.42
  48  0.283  0.895  0.575- 126 1.37  60 1.40  38 1.42
  49  0.315  0.027  0.408-  13 1.09  61 1.38  37 1.40
  50  0.185  0.973  0.592-  14 1.09  62 1.38  38 1.40
  51  0.050  0.381  0.474-  15 1.09  63 1.38  76 1.40
  52  0.450  0.619  0.526-  16 1.09  64 1.38  75 1.40
  53  0.111  0.092  0.119-  17 1.09  65 1.38  41 1.40
  54  0.389  0.908  0.881-  18 1.09  66 1.38  42 1.40
  55  0.449  0.028  0.119-  19 1.09  67 1.38  79 1.40
  56  0.051  0.972  0.881-  20 1.09  68 1.38  80 1.40
  57  0.110  0.619  0.593-  22 1.09  69 1.38  45 1.40
  58  0.390  0.381  0.407-  21 1.09  70 1.38  46 1.40
  59  0.184  0.091  0.471-  23 1.09  71 1.38  47 1.40
  60  0.316  0.909  0.529-  24 1.09  72 1.38  48 1.40
  61  0.282  0.014  0.454- 158 1.38  49 1.38  71 1.43
  62  0.218  0.986  0.546- 157 1.38  50 1.38  72 1.43
  63  0.024  0.440  0.486- 159 1.38  51 1.38 106 1.43
  64  0.476  0.560  0.514- 160 1.38  52 1.38 105 1.43
  65  0.055  0.046  0.060- 161 1.38  53 1.38 103 1.43
  66  0.445  0.954  0.940- 162 1.38  54 1.38 104 1.43
  67  0.475  0.014  0.060- 162 1.38  55 1.38 101 1.43
  68  0.025  0.986  0.940- 161 1.38  56 1.38 102 1.43
  69  0.055  0.560  0.546- 159 1.38  57 1.38 100 1.43
  70  0.445  0.440  0.454- 160 1.38  58 1.38  99 1.43
  71  0.217  0.045  0.485- 157 1.38  59 1.38  61 1.43
  72  0.283  0.955  0.515- 158 1.38  60 1.38  62 1.43
  73  0.781  0.073  0.393- 133 1.37  85 1.40  83 1.42
  74  0.719  0.927  0.607- 134 1.37  86 1.40  84 1.42
  75  0.506  0.680  0.574- 135 1.37  52 1.40  81 1.42
  76  0.994  0.320  0.426- 136 1.37  51 1.40  82 1.42
  77  0.585  0.106  0.180- 137 1.37  89 1.40  79 1.42
  78  0.915  0.894  0.820- 138 1.37  90 1.40  80 1.42
  79  0.505  0.074  0.180- 121 1.37  55 1.40  77 1.42
  80  0.995  0.926  0.820- 122 1.37  56 1.40  78 1.42
  81  0.585  0.680  0.606- 142 1.37  93 1.40  75 1.42
  82  0.915  0.320  0.394- 141 1.37  94 1.40  76 1.42
  83  0.717  0.105  0.425- 143 1.37  95 1.40  73 1.42
  84  0.783  0.895  0.575- 144 1.37  96 1.40  74 1.42
  85  0.815  0.027  0.408-  25 1.09  97 1.38  73 1.40
  86  0.685  0.973  0.592-  26 1.09  98 1.38  74 1.40
  87  0.550  0.381  0.474-  27 1.09  99 1.38  40 1.40
  88  0.950  0.619  0.526-  28 1.09 100 1.38  39 1.40
  89  0.611  0.092  0.119-  29 1.09 101 1.38  77 1.40
  90  0.889  0.908  0.881-  30 1.09 102 1.38  78 1.40
  91  0.949  0.028  0.119-  31 1.09 103 1.38  43 1.40
  92  0.551  0.972  0.881-  32 1.09 104 1.38  44 1.40
  93  0.610  0.619  0.593-  34 1.09 105 1.38  81 1.40
  94  0.890  0.381  0.407-  33 1.09 106 1.38  82 1.40
  95  0.684  0.091  0.471-  35 1.09 107 1.38  83 1.40
  96  0.816  0.909  0.529-  36 1.09 108 1.38  84 1.40
  97  0.782  0.014  0.454- 164 1.38  85 1.38 107 1.43
  98  0.718  0.986  0.546- 163 1.38  86 1.38 108 1.43
  99  0.524  0.440  0.486- 165 1.38  87 1.38  70 1.43
 100  0.976  0.560  0.514- 166 1.38  88 1.38  69 1.43
 101  0.555  0.046  0.060- 167 1.38  89 1.38  67 1.43
 102  0.945  0.954  0.940- 168 1.38  90 1.38  68 1.43
 103  0.975  0.014  0.060- 168 1.38  91 1.38  65 1.43
 104  0.525  0.986  0.940- 167 1.38  92 1.38  66 1.43
 105  0.555  0.560  0.546- 165 1.38  93 1.38  64 1.43
 106  0.945  0.440  0.454- 166 1.38  94 1.38  63 1.43
 107  0.717  0.045  0.485- 163 1.38  95 1.38  97 1.43
 108  0.783  0.955  0.515- 164 1.38  96 1.38  98 1.43
 109  0.249  0.141  0.357- 125 1.34 115 1.34   1 2.14
 110  0.251  0.859  0.643- 126 1.34 116 1.34   2 2.14
 111  0.429  0.216  0.358- 123 1.34 118 1.34   3 2.13
 112  0.071  0.784  0.642- 124 1.34 117 1.34   4 2.13
 113  0.070  0.142  0.284- 139 1.34 119 1.34   5 2.14
 114  0.430  0.858  0.716- 140 1.34 120 1.34   6 2.14
 115  0.299  0.097  0.351- 109 1.34  37 1.37   3 2.17
 116  0.201  0.903  0.649- 110 1.34  38 1.37   4 2.17
 117  0.000  0.746  0.597- 112 1.34  39 1.37  12 2.17
 118  0.500  0.254  0.403- 111 1.34  40 1.37  11 2.17
 119  0.123  0.148  0.246- 113 1.34  41 1.37   1 2.17
 120  0.377  0.852  0.754- 114 1.34  42 1.37   2 2.17
 121  0.499  0.098  0.246- 131 1.34  79 1.37   3 2.17
 122  0.001  0.902  0.754- 132 1.34  80 1.37   4 2.17
 123  0.376  0.254  0.352- 111 1.34  46 1.37   1 2.17
 124  0.124  0.746  0.648- 112 1.34  45 1.37   2 2.17
 125  0.199  0.147  0.401- 109 1.34  47 1.37   5 2.17
 126  0.301  0.853  0.599- 110 1.34  48 1.37   6 2.17
 127  0.749  0.141  0.357- 143 1.34 133 1.34   7 2.14
 128  0.751  0.859  0.643- 144 1.34 134 1.34   8 2.14
 129  0.929  0.216  0.358- 141 1.34 136 1.34   9 2.13
 130  0.571  0.784  0.642- 142 1.34 135 1.34  10 2.13
 131  0.570  0.142  0.284- 121 1.34 137 1.34  11 2.14
 132  0.930  0.858  0.716- 122 1.34 138 1.34  12 2.14
 133  0.799  0.097  0.351- 127 1.34  73 1.37   9 2.17
 134  0.701  0.903  0.649- 128 1.34  74 1.37  10 2.17
 135  0.500  0.746  0.597- 130 1.34  75 1.37   6 2.17
 136  1.000  0.254  0.403- 129 1.34  76 1.37   5 2.17
 137  0.623  0.148  0.246- 131 1.34  77 1.37   7 2.17
 138  0.877  0.852  0.754- 132 1.34  78 1.37   8 2.17
 139  0.999  0.098  0.246- 113 1.34  43 1.37   9 2.17
 140  0.501  0.902  0.754- 114 1.34  44 1.37  10 2.17
 141  0.876  0.254  0.352- 129 1.34  82 1.37   7 2.17
 142  0.624  0.746  0.648- 130 1.34  81 1.37   8 2.17
 143  0.699  0.147  0.401- 127 1.34  83 1.37  11 2.17
 144  0.801  0.853  0.599- 128 1.34  84 1.37  12 2.17
 145  0.197  0.286  0.394-   5 2.45   1 2.46
 146  0.303  0.714  0.606-   6 2.45   2 2.46
 147  0.303  0.107  0.214-   1 2.46   3 2.46
 148  0.197  0.893  0.786-   2 2.46   4 2.46
 149  0.499  0.106  0.392-   3 2.46  11 2.46
 150  0.001  0.894  0.608-   4 2.46  12 2.46
 151  0.697  0.286  0.394-  11 2.45   7 2.46
 152  0.803  0.714  0.606-  12 2.45   8 2.46
 153  0.803  0.107  0.214-   7 2.46   9 2.46
 154  0.697  0.893  0.786-   8 2.46  10 2.46
 155  0.999  0.106  0.392-   9 2.46   5 2.46
 156  0.501  0.894  0.608-  10 2.46   6 2.46
 157  0.186  0.031  0.531-  62 1.38  71 1.38
 158  0.314  0.969  0.469-  61 1.38  72 1.38
 159  0.079  0.500  0.533-  63 1.38  69 1.38
 160  0.421  0.500  0.467-  70 1.38  64 1.38
 161  0.080  0.031  1.000-  65 1.38  68 1.38
 162  0.420  0.969  0.000-  66 1.38  67 1.38
 163  0.686  0.031  0.531-  98 1.38 107 1.38
 164  0.814  0.969  0.469-  97 1.38 108 1.38
 165  0.579  0.500  0.533-  99 1.38 105 1.38
 166  0.921  0.500  0.467- 106 1.38 100 1.38
 167  0.580  0.031  1.000- 101 1.38 104 1.38
 168  0.920  0.969  0.000- 102 1.38 103 1.38
 

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030396  0.003683  0.006311      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    490
   number of dos      NEDOS =    301   number of ions     NIONS =    168
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16913
   dimension x,y,z NGX =   126 NGY =  180 NGZ =  180
   dimension x,y,z NGXF=   252 NGYF=  360 NGZF=  360
   support grid    NGXF=   252 NGYF=  360 NGZF=  360
   ions per type =              12  24  72  36  12  12
 NGX,Y,Z   is equivalent  to a cutoff of  12.73, 13.03, 13.02 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.47, 26.06, 26.04 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   122 NGY =  171 NGZ =  171
 SYSTEM =  unknown system                          
 POSCAR =  Mn  H  C  N Cl  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.  30.58 42.69 42.73*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   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=  -0.618E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  54.94  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  13.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     804.0000    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 =  0.51E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      44.11       297.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.780802  1.475502  8.294812  0.609652
  Thomas-Fermi vector in A             =   1.884188
 
 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           88
 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 :     7410.68
      direct lattice vectors                 reciprocal lattice vectors
    16.449178171 -0.000351964  0.000973973     0.060792721  0.007366407  0.012621302
    -2.761970637 22.795732085 -0.001183436    -0.000000561  0.043869108  0.025330318
    -2.720400070-11.411750846 19.763739196    -0.000002996  0.000002264  0.050598608

  length of vectors
    16.449178204 22.962445090 22.983342249     0.062524524  0.050656921  0.050598608


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7410.68
      direct lattice vectors                 reciprocal lattice vectors
    16.449178171 -0.000351964  0.000973973     0.060792721  0.007366407  0.012621302
    -2.761970637 22.795732085 -0.001183436    -0.000000561  0.043869108  0.025330318
    -2.720400070-11.411750846 19.763739196    -0.000002996  0.000002264  0.050598608

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.03039636  0.00368320  0.00631065       0.500
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000 -0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.24979593  0.19576701  0.30399755
   0.25020587  0.80423288  0.69600180
   0.40157547  0.10802868  0.30375106
   0.09842582  0.89197084  0.69624931
   0.09736224  0.19556563  0.39154618
   0.40263920  0.80443476  0.60845419
   0.74979640  0.19576622  0.30399720
   0.75020540  0.80423322  0.69600195
   0.90157621  0.10802901  0.30375121
   0.59842480  0.89197099  0.69624997
   0.59736286  0.19556572  0.39154583
   0.90263934  0.80443510  0.60845434
   0.36447666  0.00298200  0.38505560
   0.13552202  0.99701745  0.61494375
   0.11131827  0.38180333  0.49863051
   0.38868097  0.61819759  0.50137441
   0.17203576  0.11467959  0.11797353
   0.32796314  0.88532118  0.88202582
   0.38680428  0.00363411  0.11801398
   0.11319572  0.99636496  0.88198638
   0.32929518  0.38195545  0.38339411
   0.17070722  0.61804444  0.61660524
   0.13404204  0.11336783  0.49520759
   0.36595981  0.88663187  0.50479227
   0.86448029  0.00298354  0.38505727
   0.63552191  0.99701728  0.61494289
   0.61131826  0.38180279  0.49863067
   0.88868000  0.61819756  0.50137557
   0.67203509  0.11467923  0.11797318
   0.82796389  0.88532151  0.88202597
   0.88680320  0.00363445  0.11801413
   0.61319654  0.99636574  0.88198654
   0.82929517  0.38195491  0.38339427
   0.67070625  0.61804441  0.61660640
   0.63404112  0.11336697  0.49520622
   0.86595939  0.88663202  0.50479293
   0.28110005  0.07316511  0.39323443
   0.21890014  0.92683609  0.60676492
   0.00579475  0.68009013  0.57366924
   0.49420551  0.31990945  0.42633214
   0.08464101  0.10605240  0.17986743
   0.41535909  0.89394774  0.82013243
   0.00496209  0.07442179  0.17983810
   0.49503922  0.92557834  0.82016176
   0.08478244  0.68004086  0.60610151
   0.41522004  0.31995946  0.39389784
   0.21706608  0.10459845  0.42465104
   0.28293752  0.89540081  0.57534882
   0.31452724  0.02695185  0.40765492
   0.18547732  0.97304691  0.59234393
   0.05019182  0.38051343  0.47353597
   0.44980808  0.61948666  0.52646642
   0.11083142  0.09190618  0.11929629
   0.38916943  0.90809484  0.88070357
   0.44863344  0.02775496  0.11929604
   0.05136927  0.97224525  0.88070483
   0.11026183  0.61939473  0.59279752
   0.38973984  0.38060490  0.40720133
   0.18400987  0.09072111  0.47132114
   0.31599109  0.90927953  0.52867973
   0.28183406  0.01381155  0.45381250
   0.21816602  0.98618797  0.54618787
   0.02445719  0.43990607  0.48648470
   0.47554314  0.56009396  0.51351668
   0.05501326  0.04593952  0.05999830
   0.44498623  0.95406062  0.94000156
   0.47490777  0.01422816  0.05999291
   0.02509190  0.98577205  0.94000796
   0.05467283  0.56004562  0.54646135
   0.44532862  0.43995477  0.45353902
   0.21737603  0.04531643  0.48527213
   0.28262772  0.95468371  0.51472773
   0.78110192  0.07316439  0.39323509
   0.71890006  0.92683511  0.60676507
   0.50579544  0.68009066  0.57366888
   0.99420565  0.31990979  0.42633229
   0.58464132  0.10605281  0.17986860
   0.91535964  0.89394738  0.82013207
   0.50496404  0.07442151  0.17983876
   0.99503701  0.92557705  0.82016040
   0.58478061  0.68004032  0.60610166
   0.91522132  0.31995936  0.39389800
   0.71706507  0.10459923  0.42465119
   0.78293576  0.89540071  0.57534898
   0.81452662  0.02695339  0.40765659
   0.68547393  0.97304750  0.59234459
   0.55019135  0.38051377  0.47353612
   0.94980840  0.61948707  0.52646758
   0.61083197  0.09190582  0.11929594
   0.88916950  0.90809474  0.88070372
   0.94863461  0.02775523  0.11929518
   0.55136610  0.97224445  0.88070448
   0.61026215  0.61939514  0.59279869
   0.88973924  0.38060498  0.40720097
   0.68401090  0.09072051  0.47132028
   0.81598969  0.90927892  0.52867887
   0.78183609  0.01381233  0.45381265
   0.71816659  0.98618824  0.54618701
   0.52445733  0.43990640  0.48648485
   0.97554252  0.56009342  0.51351683
   0.55501313  0.04593873  0.05999795
   0.94498624  0.95406070  0.94000121
   0.97490682  0.01422875  0.05999357
   0.52509361  0.98577188  0.94000710
   0.55467167  0.56004552  0.54646150
   0.94532881  0.43995492  0.45353968
   0.71737407  0.04531564  0.48527178
   0.78262718  0.95468361  0.51472788
   0.24905690  0.14071591  0.35707180
   0.25094407  0.85928266  0.64292755
   0.42858122  0.21617272  0.35833191
   0.07142065  0.78382761  0.64166745
   0.07047428  0.14226797  0.28350757
   0.42952757  0.85773173  0.71649229
   0.29887837  0.09703657  0.35099298
   0.20112414  0.90296294  0.64900739
   0.00016552  0.74624704  0.59739014
   0.49983481  0.25375298  0.40261124
   0.12339532  0.14841803  0.24595475
   0.37660532  0.85158167  0.75404511
   0.49898150  0.09837461  0.24588214
   0.00102108  0.90162534  0.75411823
   0.37629350  0.25384172  0.35160472
   0.12370898  0.74615860  0.64839464
   0.19925084  0.14676385  0.40073336
   0.30075207  0.85323705  0.59926802
   0.74905820  0.14071643  0.35707145
   0.75094299  0.85928300  0.64292771
   0.92858184  0.21617280  0.35833156
   0.57142064  0.78382707  0.64166760
   0.57047495  0.14226787  0.28350773
   0.92952758  0.85773181  0.71649193
   0.79887850  0.09703691  0.35099313
   0.70112233  0.90296303  0.64900703
   0.50016545  0.74624668  0.59738979
   0.99983495  0.25375332  0.40261139
   0.62339654  0.14841812  0.24595439
   0.87660479  0.85158219  0.75404476
   0.99898088  0.09837407  0.24588229
   0.50102036  0.90162517  0.75411737
   0.87629420  0.25384224  0.35160436
   0.62370780  0.74615788  0.64839530
   0.69924979  0.14676274  0.40073149
   0.80075140  0.85323670  0.59926767
   0.19669169  0.28570215  0.39367584
   0.30331058  0.71429748  0.60632301
   0.30338410  0.10724417  0.21378249
   0.19661804  0.89275729  0.78621737
   0.49926613  0.10632918  0.39224357
   0.00073605  0.89367146  0.60775731
   0.69669265  0.28570175  0.39367801
   0.80331072  0.71429782  0.60632317
   0.80338397  0.10724338  0.21378214
   0.69661818  0.89275763  0.78621752
   0.99926619  0.10632908  0.39224372
   0.50073598  0.89367111  0.60775695
   0.18585223  0.03127487  0.53121456
   0.31415032  0.96872589  0.46878480
   0.07858254  0.49995545  0.53286501
   0.42141821  0.50004451  0.46713535
   0.07965992  0.03148288  0.99999092
   0.42034092  0.96851752  0.00000945
   0.68585039  0.03127433  0.53121471
   0.81415125  0.96872630  0.46878596
   0.57858207  0.49995579  0.53286516
   0.92141772  0.50004422  0.46713601
   0.57965896  0.03148347  0.99999157
   0.92034139  0.96851672  0.00000910
 
 position of ions in cartesian coordinates  (Angst):
   2.74124000  0.99342000  6.00814000
   0.00101000 10.39039000 13.75489000
   5.48089000 -1.00388000  6.00352000
  -2.73865000 12.38767000 13.75953000
  -0.00378000 -0.01020000  7.73828000
   2.74602000 11.39401000 12.02477000
  10.96584000  0.99323000  6.00862000
   8.22559000 10.39022000 13.75538000
  13.70549000 -1.00405000  6.00401000
   5.48592000 12.38749000 13.76003000
   8.22082000 -0.01037000  7.73876000
  10.97061000 11.39384000 12.02526000
   4.93960000 -4.32631000  7.61049000
  -2.19740000 15.71011000 12.15254000
  -0.57991000  3.01320000  9.85446000
   3.32210000  8.37057000  9.90868000
   2.19217000  1.26786000  2.33163000
   0.55003000 10.11597000 17.43140000
   6.03153000 -1.26404000  2.33277000
  -3.28931000 12.64782000 17.43028000
   3.31870000  4.33164000  7.57717000
  -0.57644000  7.05217000 12.18586000
   0.54460000 -3.06693000  9.78715000
   2.19765000 14.45073000  9.97589000
  13.16424000 -4.32647000  7.61101000
   6.02719000 15.70994000 12.15301000
   7.64468000  3.01301000  9.85495000
  11.54667000  8.37038000  9.90919000
  10.41675000  1.26768000  2.33211000
   8.77463000 10.11580000 17.43189000
  14.25610000 -1.26421000  2.33326000
   4.93529000 12.64766000 17.43077000
  11.54329000  4.33145000  7.57766000
   7.64813000  7.05198000 12.18637000
   8.76918000 -3.06711000  9.78761000
  10.42223000 14.45055000  9.97639000
   3.35203000 -2.81974000  7.77197000
  -0.60981000 14.20358000 11.99106000
  -3.34368000  8.95658000 11.33705000
   6.08590000  2.42720000  8.42602000
   0.61005000  0.36491000  3.55481000
   2.13217000 11.01890000 16.20823000
  -0.61316000 -0.35577000  3.55419000
   3.35540000 11.73958000 16.20885000
  -2.13249000  8.58532000 11.97811000
   4.87475000  2.79850000  7.78492000
   2.12644000 -2.46169000  8.39278000
   0.61584000 13.84548000 11.37026000
   3.99029000 -4.03778000  8.05706000
  -1.24799000 15.42157000 11.70596000
  -1.51356000  3.27019000  9.35844000
   4.25577000  8.11359000 10.40465000
   1.24471000  0.73365000  2.35774000
   1.49752000 10.65018000 17.40530000
   6.97846000 -0.72884000  2.35814000
  -4.23620000 12.11264000 17.40492000
  -1.50968000  7.35466000 11.71527000
   4.25193000  4.02915000  8.04775000
   1.49406000 -3.31061000  9.31514000
   1.24817000 14.69442000 10.44792000
   3.36324000 -4.86405000  8.96929000
  -0.62102000 16.24784000 10.79376000
  -2.13614000  4.47633000  9.61426000
   4.87836000  6.90746000 10.14881000
   0.61482000  0.36252000  1.18579000
   2.12739000 11.02129000 18.57725000
   7.60934000 -0.36045000  1.18613000
  -4.86713000 11.74425000 18.57693000
  -2.13410000  6.53055000 10.79951000
   4.87634000  4.85326000  8.96354000
   2.13036000 -4.50486000  9.59095000
   0.61192000 15.88867000 10.17209000
  11.57665000 -2.81994000  7.77247000
   7.61478000 14.20338000 11.99155000
   4.88092000  8.95642000 11.33753000
  14.31049000  2.42703000  8.42651000
   8.83464000  0.36473000  3.55532000
  10.35677000 11.01872000 16.20871000
   7.61146000 -0.35596000  3.55469000
  11.57996000 11.73939000 16.20931000
   6.09207000  8.58513000 11.97860000
  13.09936000  2.79832000  7.78541000
  10.35101000 -2.46185000  8.39327000
   8.84040000 13.84530000 11.37075000
  12.21486000 -4.03794000  8.05758000
   6.97654000 15.42140000 11.70646000
   6.71102000  3.27002000  9.35893000
  12.48036000  8.11341000 10.40516000
   9.46931000  0.73347000  2.35822000
   9.72211000 10.65000000 17.40579000
  15.20307000 -0.72900000  2.35861000
   3.98834000 12.11245000 17.40540000
   6.71491000  7.35448000 11.71578000
  12.47651000  4.02898000  8.04823000
   9.71867000 -3.31079000  9.31561000
   9.47274000 14.69424000 10.44839000
  11.58786000 -4.86421000  8.96978000
   7.60358000 16.24768000 10.79423000
   6.08845000  4.47616000  9.61475000
  13.10294000  6.90727000 10.14930000
   8.83941000  0.36233000  1.18627000
  10.35198000 11.02112000 18.57773000
  15.83391000 -0.36062000  1.18663000
   3.35749000 11.74408000 18.57740000
   6.09047000  6.53037000 10.80000000
  13.10093000  4.85308000  8.96404000
  10.35492000 -4.50505000  9.59143000
   8.83650000 15.88849000 10.17258000
   2.73675000 -0.86718000  7.05715000
   0.00549000 12.25096000 12.70588000
   5.47794000  0.83847000  7.08214000
  -2.73569000 10.54535000 12.68089000
  -0.00495000  0.00776000  5.60307000
   2.74720000 11.37604000 14.15997000
   3.69345000 -1.79353000  6.93711000
  -0.95119000 13.17732000 12.82594000
  -3.68353000 10.19398000 11.80578000
   6.42575000  1.18981000  7.95729000
   0.95073000  0.57648000  4.86093000
   1.79150000 10.80732000 14.90211000
   7.26723000 -0.56360000  4.85992000
  -4.52497000 11.94740000 14.90313000
   4.53211000  1.77395000  6.94909000
  -1.78985000  9.60987000 12.81394000
   1.78200000 -1.22755000  7.92001000
   0.96026000 12.61136000 11.84306000
  10.96136000 -0.86734000  7.05763000
   8.23006000 12.25079000 12.70637000
  13.70254000  0.83830000  7.08262000
   5.48890000 10.54516000 12.68138000
   8.21965000  0.00758000  5.60356000
  10.97179000 11.37587000 14.16045000
  11.91804000 -1.79370000  6.93760000
   7.27337000 13.17715000 12.82642000
   4.54106000 10.19380000 11.80626000
  14.65034000  1.18964000  7.95778000
   9.17534000  0.57631000  4.86141000
  10.01608000 10.80716000 14.90259000
  15.49181000 -0.56379000  4.86041000
   3.69961000 11.94723000 14.90360000
  12.75671000  1.77379000  6.94957000
   6.43472000  9.60967000 12.81444000
  10.00658000 -1.22773000  7.92046000
   9.18484000 12.61118000 11.84354000
   1.37536000  2.02019000  7.78036000
   1.36690000  9.36362000 11.98266000
   4.11264000  0.00497000  4.22531000
  -1.37039000 11.37887000 15.53773000
   6.85178000 -2.05251000  7.75256000
  -4.10953000 13.43632000 12.01050000
   9.59996000  2.01998000  7.78089000
   9.59149000  9.36345000 11.98315000
  12.33723000  0.00478000  4.22579000
   6.85420000 11.37870000 15.53822000
  15.07637000 -2.05269000  7.75305000
   4.11506000 13.43614000 12.01098000
   1.52562000 -5.34922000 10.49893000
   1.21664000 16.73305000  9.26410000
  -1.53785000  5.31590000 10.53089000
   4.28008000  6.06790000  9.23216000
  -1.49699000-10.69400000 19.76360000
   4.23922000 22.07781000 -0.00055000
   9.75018000 -5.34941000 10.49942000
   9.44124000 16.73287000  9.26461000
   6.68673000  5.31573000 10.53138000
  12.50466000  6.06771000  9.23266000
   6.72758000-10.69417000 19.76410000
  12.46382000 22.07762000 -0.00007000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  199571
 k-point  2 :   0.5000 0.0000-0.0000  plane waves:  199490

 maximum and minimum number of plane-waves per node :     19985    19934

 maximum number of plane-waves:    199571
 maximum index in each direction: 
   IXMAX=   30   IYMAX=   42   IZMAX=   42
   IXMIN=  -31   IYMIN=  -42   IZMIN=  -42

 NGX is ok and might be reduce to 124
 NGY is ok and might be reduce to 170
 NGZ is ok and might be reduce to 170

 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   410428. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      88143. kBytes
   fftplans  :      25042. kBytes
   grid      :      77523. kBytes
   one-center:        528. kBytes
   wavefun   :     189192. kBytes
 
     INWAV:  cpu time   25.8244: real time   26.0084
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 61   NGY = 85   NGZ = 85
  (NGX  =252   NGY  =360   NGZ  =360)
  gives a total of 440725 points

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


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


 Maximum index for augmentation-charges          799 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.091
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0096: real time    0.0096


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


    POTLOK:  cpu time    1.2364: real time    1.2388
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   44.1624: real time   44.3776
    CORREC:  cpu time   12.9145: real time   12.9395
    CHARGE:  cpu time    3.2769: real time    3.2861
    --------------------------------------------
      LOOP:  cpu time   61.7017: real time   61.9548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1254345E+04  (-0.3319567E-08)
 number of electron     804.0000039 magnetization       0.0000000
 augmentation part       99.6320345 magnetization       0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       441.12411086
  Ewald energy   TEWEN  =     94523.90060942
  -Hartree energ DENC   =   -141628.97962690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3206.74794565
  PAW double counting   =     82795.21112531   -83572.43271444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11845.72878706
  atomic energy  EATOM  =     54825.81209824
  ---------------------------------------------------
  free energy    TOTEN  =     -1254.34523892 eV

  energy without entropy =    -1254.34523892  energy(sigma->0) =    -1254.34523892


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




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


    POTLOK:  cpu time    1.2336: real time    1.2349
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time   44.4554: real time   44.5573
    CORREC:  cpu time   13.0336: real time   13.0581
    CHARGE:  cpu time    3.2826: real time    3.2875
    --------------------------------------------
      LOOP:  cpu time   62.0404: real time   62.1734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6482878E-08  (-0.3086714E-08)
 number of electron     804.0000039 magnetization       0.0000000
 augmentation part       99.6320337 magnetization       0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       441.12411086
  Ewald energy   TEWEN  =     94523.90060942
  -Hartree energ DENC   =   -141628.97933256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3206.74790063
  PAW double counting   =     82795.21681688   -83572.43831463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11845.72912775
  atomic energy  EATOM  =     54825.81209824
  ---------------------------------------------------
  free energy    TOTEN  =     -1254.34523892 eV

  energy without entropy =    -1254.34523892  energy(sigma->0) =    -1254.34523892


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


  average scaling for gradient   1.0207


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -77.2098       2 -77.2098       3 -77.2048       4 -77.2047       5 -77.2042
       6 -77.2042       7 -77.2098       8 -77.2098       9 -77.2048      10 -77.2047
      11 -77.2041      12 -77.2042      13 -40.9465      14 -40.9457      15 -40.9603
      16 -40.9603      17 -40.9504      18 -40.9502      19 -40.9521      20 -40.9524
      21 -40.9635      22 -40.9634      23 -40.9487      24 -40.9483      25 -40.9460
      26 -40.9462      27 -40.9601      28 -40.9602      29 -40.9505      30 -40.9503
      31 -40.9518      32 -40.9519      33 -40.9637      34 -40.9635      35 -40.9484
      36 -40.9484      37 -58.3244      38 -58.3245      39 -58.3276      40 -58.3275
      41 -58.3275      42 -58.3276      43 -58.3264      44 -58.3264      45 -58.3279
      46 -58.3279      47 -58.3224      48 -58.3224      49 -57.6318      50 -57.6319
      51 -57.6399      52 -57.6399      53 -57.6346      54 -57.6347      55 -57.6342
      56 -57.6341      57 -57.6410      58 -57.6410      59 -57.6301      60 -57.6302
      61 -59.2489      62 -59.2489      63 -59.2555      64 -59.2554      65 -59.2522
      66 -59.2522      67 -59.2518      68 -59.2518      69 -59.2559      70 -59.2559
      71 -59.2484      72 -59.2484      73 -58.3245      74 -58.3244      75 -58.3276
      76 -58.3276      77 -58.3275      78 -58.3275      79 -58.3264      80 -58.3264
      81 -58.3279      82 -58.3279      83 -58.3224      84 -58.3224      85 -57.6318
      86 -57.6318      87 -57.6399      88 -57.6399      89 -57.6346      90 -57.6346
      91 -57.6342      92 -57.6342      93 -57.6410      94 -57.6410      95 -57.6301
      96 -57.6302      97 -59.2489      98 -59.2489      99 -59.2554     100 -59.2555
     101 -59.2522     102 -59.2522     103 -59.2518     104 -59.2519     105 -59.2559
     106 -59.2559     107 -59.2484     108 -59.2484     109 -73.7744     110 -73.7745
     111 -73.7771     112 -73.7771     113 -73.7778     114 -73.7779     115 -73.0600
     116 -73.0600     117 -73.0593     118 -73.0593     119 -73.0637     120 -73.0637
     121 -73.0643     122 -73.0644     123 -73.0621     124 -73.0621     125 -73.0585
     126 -73.0585     127 -73.7745     128 -73.7744     129 -73.7771     130 -73.7771
     131 -73.7778     132 -73.7778     133 -73.0601     134 -73.0600     135 -73.0593
     136 -73.0593     137 -73.0637     138 -73.0637     139 -73.0643     140 -73.0644
     141 -73.0621     142 -73.0621     143 -73.0585     144 -73.0585     145 -97.9993
     146 -97.9993     147 -97.9966     148 -97.9966     149 -97.9976     150 -97.9976
     151 -97.9993     152 -97.9993     153 -97.9966     154 -97.9966     155 -97.9976
     156 -97.9976     157 -80.7144     158 -80.7145     159 -80.7215     160 -80.7215
     161 -80.7182     162 -80.7182     163 -80.7145     164 -80.7145     165 -80.7215
     166 -80.7216     167 -80.7182     168 -80.7181
 
 
 
 E-fermi :  -2.7009     XC(G=0):  -2.9770     alpha+bet : -2.2450


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8616      1.00000
      2     -52.8616      1.00000
      3     -52.8575      1.00000
      4     -52.8574      1.00000
      5     -52.8568      1.00000
      6     -52.8568      1.00000
      7     -52.7291      1.00000
      8     -52.7291      1.00000
      9     -52.7242      1.00000
     10     -52.7242      1.00000
     11     -52.7230      1.00000
     12     -52.7229      1.00000
     13     -52.6854      1.00000
     14     -52.6854      1.00000
     15     -52.6794      1.00000
     16     -52.6794      1.00000
     17     -52.6786      1.00000
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    487       2.0055      0.00000
    488       2.0426      0.00000
    489       2.0682      0.00000
    490       2.1266      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8616      1.00000
      2     -52.8616      1.00000
      3     -52.8574      1.00000
      4     -52.8574      1.00000
      5     -52.8568      1.00000
      6     -52.8568      1.00000
      7     -52.7291      1.00000
      8     -52.7291      1.00000
      9     -52.7242      1.00000
     10     -52.7242      1.00000
     11     -52.7229      1.00000
     12     -52.7229      1.00000
     13     -52.6854      1.00000
     14     -52.6854      1.00000
     15     -52.6794      1.00000
     16     -52.6794      1.00000
     17     -52.6786      1.00000
     18     -52.6786      1.00000
     19     -48.1941      1.00000
     20     -48.1941      1.00000
     21     -48.1907      1.00000
     22     -48.1907      1.00000
     23     -48.1903      1.00000
     24     -48.1903      1.00000
     25     -48.0637      1.00000
     26     -48.0637      1.00000
     27     -48.0595      1.00000
     28     -48.0595      1.00000
     29     -48.0572      1.00000
     30     -48.0572      1.00000
     31     -48.0388      1.00000
     32     -48.0388      1.00000
     33     -48.0331      1.00000
     34     -48.0331      1.00000
     35     -48.0322      1.00000
     36     -48.0322      1.00000
     37     -26.6606      1.00000
     38     -26.6606      1.00000
     39     -26.6575      1.00000
     40     -26.6573      1.00000
     41     -26.6556      1.00000
     42     -26.6518      1.00000
     43     -25.9601      1.00000
     44     -25.9589      1.00000
     45     -25.9383      1.00000
     46     -25.9376      1.00000
     47     -25.9348      1.00000
     48     -25.9348      1.00000
     49     -25.9031      1.00000
     50     -25.9020      1.00000
     51     -25.9010      1.00000
     52     -25.8999      1.00000
     53     -25.8914      1.00000
     54     -25.8911      1.00000
     55     -25.7846      1.00000
     56     -25.7845      1.00000
     57     -25.7817      1.00000
     58     -25.7816      1.00000
     59     -25.7799      1.00000
     60     -25.7762      1.00000
     61     -20.7957      1.00000
     62     -20.7940      1.00000
     63     -20.7934      1.00000
     64     -20.7907      1.00000
     65     -20.7707      1.00000
     66     -20.7692      1.00000
     67     -20.7683      1.00000
     68     -20.7679      1.00000
     69     -20.7665      1.00000
     70     -20.7636      1.00000
     71     -20.7316      1.00000
     72     -20.7278      1.00000
     73     -20.5777      1.00000
     74     -20.5746      1.00000
     75     -20.5694      1.00000
     76     -20.5691      1.00000
     77     -20.5674      1.00000
     78     -20.5654      1.00000
     79     -19.9557      1.00000
     80     -19.9496      1.00000
     81     -19.9385      1.00000
     82     -19.9374      1.00000
     83     -19.9362      1.00000
     84     -19.9342      1.00000
     85     -18.3710      1.00000
     86     -18.3612      1.00000
     87     -18.3412      1.00000
     88     -18.3341      1.00000
     89     -18.3316      1.00000
     90     -18.3274      1.00000
     91     -18.0599      1.00000
     92     -18.0561      1.00000
     93     -18.0522      1.00000
     94     -18.0516      1.00000
     95     -18.0508      1.00000
     96     -18.0448      1.00000
     97     -17.6590      1.00000
     98     -17.6388      1.00000
     99     -17.6248      1.00000
    100     -17.6113      1.00000
    101     -17.5963      1.00000
    102     -17.5889      1.00000
    103     -17.5725      1.00000
    104     -17.5707      1.00000
    105     -17.5398      1.00000
    106     -17.5379      1.00000
    107     -17.5370      1.00000
    108     -17.5281      1.00000
    109     -17.3635      1.00000
    110     -17.3374      1.00000
    111     -17.3292      1.00000
    112     -17.3249      1.00000
    113     -17.3013      1.00000
    114     -17.2991      1.00000
    115     -17.0641      1.00000
    116     -17.0603      1.00000
    117     -17.0587      1.00000
    118     -17.0521      1.00000
    119     -17.0437      1.00000
    120     -17.0419      1.00000
    121     -15.1923      1.00000
    122     -15.1894      1.00000
    123     -15.1837      1.00000
    124     -15.1823      1.00000
    125     -15.1795      1.00000
    126     -15.1569      1.00000
    127     -15.1333      1.00000
    128     -15.1136      1.00000
    129     -15.1037      1.00000
    130     -15.1035      1.00000
    131     -15.1028      1.00000
    132     -15.0971      1.00000
    133     -14.9089      1.00000
    134     -14.9088      1.00000
    135     -14.9004      1.00000
    136     -14.8990      1.00000
    137     -14.8979      1.00000
    138     -14.8939      1.00000
    139     -13.6590      1.00000
    140     -13.6569      1.00000
    141     -13.6481      1.00000
    142     -13.6278      1.00000
    143     -13.6148      1.00000
    144     -13.5739      1.00000
    145     -13.5458      1.00000
    146     -13.5392      1.00000
    147     -13.5354      1.00000
    148     -13.5319      1.00000
    149     -13.5235      1.00000
    150     -13.5184      1.00000
    151     -13.2295      1.00000
    152     -13.2053      1.00000
    153     -13.1845      1.00000
    154     -13.1797      1.00000
    155     -13.1716      1.00000
    156     -13.1706      1.00000
    157     -12.6635      1.00000
    158     -12.6615      1.00000
    159     -12.6582      1.00000
    160     -12.6331      1.00000
    161     -12.6177      1.00000
    162     -12.5805      1.00000
    163     -12.4413      1.00000
    164     -12.4405      1.00000
    165     -12.4090      1.00000
    166     -12.3896      1.00000
    167     -12.3883      1.00000
    168     -12.3805      1.00000
    169     -11.8825      1.00000
    170     -11.8202      1.00000
    171     -11.7856      1.00000
    172     -11.7525      1.00000
    173     -11.7223      1.00000
    174     -11.7189      1.00000
    175     -10.9245      1.00000
    176     -10.8037      1.00000
    177     -10.7394      1.00000
    178     -10.6835      1.00000
    179     -10.6572      1.00000
    180     -10.6539      1.00000
    181     -10.5199      1.00000
    182     -10.4949      1.00000
    183     -10.4876      1.00000
    184     -10.4849      1.00000
    185     -10.4666      1.00000
    186     -10.4419      1.00000
    187     -10.4220      1.00000
    188     -10.3492      1.00000
    189     -10.3463      1.00000
    190     -10.3400      1.00000
    191     -10.2881      1.00000
    192     -10.2761      1.00000
    193     -10.2655      1.00000
    194     -10.2501      1.00000
    195     -10.2017      1.00000
    196     -10.1982      1.00000
    197     -10.1805      1.00000
    198     -10.1700      1.00000
    199     -10.1670      1.00000
    200     -10.1641      1.00000
    201     -10.1577      1.00000
    202     -10.1569      1.00000
    203     -10.0888      1.00000
    204     -10.0597      1.00000
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    299      -6.6963      1.00000
    300      -6.6912      1.00000
    301      -6.6476      1.00000
    302      -6.6396      1.00000
    303      -6.6282      1.00000
    304      -6.6229      1.00000
    305      -6.5794      1.00000
    306      -6.5613      1.00000
    307      -6.5451      1.00000
    308      -6.5356      1.00000
    309      -6.5239      1.00000
    310      -6.5040      1.00000
    311      -6.4914      1.00000
    312      -6.4641      1.00000
    313      -6.4615      1.00000
    314      -6.4517      1.00000
    315      -6.4461      1.00000
    316      -6.4448      1.00000
    317      -6.4209      1.00000
    318      -6.4039      1.00000
    319      -6.3566      1.00000
    320      -6.3548      1.00000
    321      -6.3433      1.00000
    322      -6.3299      1.00000
    323      -6.2827      1.00000
    324      -6.2534      1.00000
    325      -6.1152      1.00000
    326      -6.0997      1.00000
    327      -6.0908      1.00000
    328      -6.0884      1.00000
    329      -6.0708      1.00000
    330      -6.0644      1.00000
    331      -6.0255      1.00000
    332      -6.0065      1.00000
    333      -5.9941      1.00000
    334      -5.9838      1.00000
    335      -5.9809      1.00000
    336      -5.9740      1.00000
    337      -5.6539      1.00000
    338      -5.6498      1.00000
    339      -5.6109      1.00000
    340      -5.6090      1.00000
    341      -5.5738      1.00000
    342      -5.5509      1.00000
    343      -5.5177      1.00000
    344      -5.5136      1.00000
    345      -5.5093      1.00000
    346      -5.4855      1.00000
    347      -5.4451      1.00000
    348      -5.4058      1.00000
    349      -5.3438      1.00000
    350      -5.3148      1.00000
    351      -5.2644      1.00000
    352      -5.2296      1.00000
    353      -5.0876      1.00000
    354      -5.0289      1.00000
    355      -4.9762      1.00000
    356      -4.9069      1.00000
    357      -4.8729      1.00000
    358      -4.8515      1.00000
    359      -4.8406      1.00000
    360      -4.7888      1.00000
    361      -4.7823      1.00000
    362      -4.7155      1.00000
    363      -4.7061      1.00000
    364      -4.6763      1.00000
    365      -4.6651      1.00000
    366      -4.6591      1.00000
    367      -4.6454      1.00000
    368      -4.6392      1.00000
    369      -4.6391      1.00000
    370      -4.6339      1.00000
    371      -4.6220      1.00000
    372      -4.5499      1.00000
    373      -4.5276      1.00000
    374      -4.5233      1.00000
    375      -4.4962      1.00000
    376      -4.4709      1.00000
    377      -4.4696      1.00000
    378      -4.4079      1.00000
    379      -4.0429      1.00000
    380      -4.0348      1.00000
    381      -4.0130      1.00000
    382      -4.0072      1.00000
    383      -3.9567      1.00000
    384      -3.9105      1.00000
    385      -3.7653      1.00000
    386      -3.7635      1.00000
    387      -3.6786      1.00000
    388      -3.6738      1.00000
    389      -3.6586      1.00000
    390      -3.6390      1.00000
    391      -3.6159      1.00000
    392      -3.6083      1.00000
    393      -3.6018      1.00000
    394      -3.5790      1.00000
    395      -3.5543      1.00000
    396      -3.5293      1.00000
    397      -2.8610      1.00000
    398      -2.8585      1.00000
    399      -2.8566      1.00000
    400      -2.8483      1.00000
    401      -2.7946      1.00000
    402      -2.7911      1.00000
    403      -1.3782      0.00000
    404      -1.3651      0.00000
    405      -1.3124      0.00000
    406      -1.2740      0.00000
    407      -1.2271      0.00000
    408      -1.2043      0.00000
    409      -1.1985      0.00000
    410      -1.1648      0.00000
    411      -0.9734      0.00000
    412      -0.9712      0.00000
    413      -0.9624      0.00000
    414      -0.9617      0.00000
    415      -0.8918      0.00000
    416      -0.8895      0.00000
    417      -0.8318      0.00000
    418      -0.8294      0.00000
    419      -0.8285      0.00000
    420      -0.8258      0.00000
    421      -0.6214      0.00000
    422      -0.6196      0.00000
    423      -0.6101      0.00000
    424      -0.6043      0.00000
    425      -0.5069      0.00000
    426      -0.4988      0.00000
    427      -0.3615      0.00000
    428      -0.3458      0.00000
    429      -0.3138      0.00000
    430      -0.3122      0.00000
    431      -0.2992      0.00000
    432      -0.2948      0.00000
    433      -0.2914      0.00000
    434      -0.2875      0.00000
    435      -0.2850      0.00000
    436      -0.2712      0.00000
    437      -0.2664      0.00000
    438      -0.2622      0.00000
    439       0.2748      0.00000
    440       0.2769      0.00000
    441       0.3131      0.00000
    442       0.3403      0.00000
    443       0.3471      0.00000
    444       0.3476      0.00000
    445       0.5038      0.00000
    446       0.5186      0.00000
    447       0.5246      0.00000
    448       0.5473      0.00000
    449       0.5611      0.00000
    450       0.5871      0.00000
    451       0.8301      0.00000
    452       0.8516      0.00000
    453       0.8671      0.00000
    454       0.8703      0.00000
    455       0.8758      0.00000
    456       0.9125      0.00000
    457       0.9236      0.00000
    458       0.9441      0.00000
    459       1.0024      0.00000
    460       1.0186      0.00000
    461       1.0647      0.00000
    462       1.0821      0.00000
    463       1.1477      0.00000
    464       1.1649      0.00000
    465       1.1921      0.00000
    466       1.2070      0.00000
    467       1.2269      0.00000
    468       1.2809      0.00000
    469       1.2832      0.00000
    470       1.3009      0.00000
    471       1.3962      0.00000
    472       1.4118      0.00000
    473       1.5060      0.00000
    474       1.5149      0.00000
    475       1.6436      0.00000
    476       1.6571      0.00000
    477       1.6944      0.00000
    478       1.7051      0.00000
    479       1.7188      0.00000
    480       1.7399      0.00000
    481       1.7447      0.00000
    482       1.7555      0.00000
    483       1.7844      0.00000
    484       1.8155      0.00000
    485       1.8393      0.00000
    486       1.9002      0.00000
    487       2.0211      0.00000
    488       2.0469      0.00000
    489       2.0900      0.00000
    490       2.1638      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
-46.819   0.056   0.005   9.872  -0.023  -0.001   0.007   0.066
  0.056 -46.754   0.007  -0.023   9.845  -0.001   0.004  -0.073
  0.005   0.007 -46.730  -0.001  -0.001   9.836  -0.035   0.004
  9.872  -0.023  -0.001   4.702   0.008   0.001  -0.003  -0.025
 -0.023   9.845  -0.001   0.008   4.712   0.001  -0.002   0.026
 -0.001  -0.001   9.836   0.001   0.001   4.717   0.012  -0.002
  0.007   0.004  -0.035  -0.003  -0.002   0.012  -6.666   0.005
  0.066  -0.073   0.004  -0.025   0.026  -0.002   0.005  -6.691
  0.032   0.030  -0.006  -0.011  -0.010   0.002  -0.002   0.014
  0.004  -0.007   0.018  -0.002   0.003  -0.006   0.015   0.003
  0.093  -0.024  -0.004  -0.034   0.009   0.001  -0.006  -0.047
  0.007   0.004  -0.035  -0.003  -0.002   0.012  -7.100   0.005
  0.065  -0.071   0.004  -0.025   0.026  -0.002   0.005  -7.124
  0.031   0.030  -0.006  -0.011  -0.010   0.002  -0.002   0.014
  0.004  -0.007   0.018  -0.002   0.003  -0.006   0.014   0.003
  0.091  -0.024  -0.004  -0.033   0.009   0.001  -0.006  -0.047
  0.023  -0.013   0.000  -0.006   0.003   0.000  -0.000  -0.012
  0.047  -0.025   0.000  -0.011   0.006   0.000  -0.000  -0.023
 pseudopotential strength for first ion, spin component:           2
-49.947   0.051   0.004  11.300  -0.020  -0.000  -0.000   0.019
  0.051 -49.887   0.005  -0.020  11.277  -0.000  -0.000  -0.040
  0.004   0.005 -49.878  -0.000  -0.000  11.276  -0.038  -0.000
 11.300  -0.020  -0.000   4.215   0.005   0.000   0.001  -0.000
 -0.020  11.277  -0.000   0.005   4.221  -0.000   0.001   0.008
 -0.000  -0.000  11.276   0.000  -0.000   4.222   0.013   0.001
 -0.000  -0.000  -0.038   0.001   0.001   0.013  -9.526   0.001
  0.019  -0.040  -0.000  -0.000   0.008   0.001   0.001  -9.518
  0.022   0.027   0.000  -0.006  -0.008  -0.001  -0.007   0.021
 -0.000   0.000   0.021   0.001  -0.001  -0.007   0.048  -0.001
  0.040   0.001   0.000  -0.006  -0.004  -0.001   0.006  -0.013
 -0.000  -0.000  -0.037   0.001   0.001   0.013  -9.921   0.001
  0.019  -0.039  -0.000  -0.000   0.008   0.001   0.001  -9.913
  0.022   0.027   0.000  -0.006  -0.008  -0.001  -0.007   0.021
 -0.000   0.000   0.020   0.001  -0.001  -0.007   0.048  -0.001
  0.040   0.001   0.000  -0.006  -0.003  -0.000   0.006  -0.013
  0.010  -0.005   0.000  -0.001   0.001  -0.000   0.000  -0.009
  0.019  -0.010   0.000  -0.003   0.001  -0.000   0.001  -0.018
 total augmentation occupancy for first ion, spin component:           1
  1.994  -0.000  -0.000  -0.025  -0.001  -0.001  -0.001  -0.011  -0.006  -0.001  -0.012   0.001   0.005   0.005   0.001   0.006
 -0.000   1.994  -0.000  -0.001  -0.025  -0.001  -0.000   0.012  -0.004   0.001   0.003   0.000  -0.007   0.003  -0.000   0.000
 -0.000  -0.000   1.994  -0.001  -0.001  -0.026   0.011  -0.001   0.001  -0.006   0.000  -0.011   0.000  -0.000   0.006  -0.000
 -0.025  -0.001  -0.001   0.110   0.008   0.007  -0.077  -0.382  -0.025  -0.069  -0.383   0.068   0.354   0.026   0.059   0.349
 -0.001  -0.025  -0.001   0.008   0.120   0.011  -0.025   0.199   0.041   0.075   0.234   0.024  -0.184  -0.040  -0.066  -0.214
 -0.001  -0.001  -0.026   0.007   0.011   0.134  -0.092  -0.034   0.050   0.059   0.029   0.083   0.033  -0.047  -0.053  -0.028
 -0.001  -0.000   0.011  -0.077  -0.025  -0.092   4.398  -0.286  -0.683   2.136   0.641  -2.751   0.250   0.654  -2.076  -0.641
 -0.011   0.012  -0.001  -0.382   0.199  -0.034  -0.286   5.094   0.556  -0.585   1.381   0.249  -3.481  -0.539   0.519  -1.417
 -0.006  -0.004   0.001  -0.025   0.041   0.050  -0.683   0.556   3.582  -1.053  -0.060   0.654  -0.540  -1.946   1.008   0.057
 -0.001   0.001  -0.006  -0.069   0.075   0.059   2.136  -0.585  -1.053   6.923   1.212  -2.076   0.520   1.008  -5.202  -1.207
 -0.012   0.003   0.000  -0.383   0.234   0.029   0.641   1.381  -0.060   1.212   4.929  -0.641  -1.416   0.058  -1.208  -3.343
  0.001   0.000  -0.011   0.068   0.024   0.083  -2.751   0.249   0.654  -2.076  -0.641   2.224  -0.231  -0.640   2.064   0.651
  0.005  -0.007   0.000   0.354  -0.184   0.033   0.250  -3.481  -0.540   0.520  -1.416  -0.231   3.006   0.539  -0.483   1.472
  0.005   0.003  -0.000   0.026  -0.040  -0.047   0.654  -0.539  -1.946   1.008   0.058  -0.640   0.539   1.422  -0.994  -0.054
  0.001  -0.000   0.006   0.059  -0.066  -0.053  -2.076   0.519   1.008  -5.202  -1.208   2.064  -0.483  -0.994   4.661   1.219
  0.006   0.000  -0.000   0.349  -0.214  -0.028  -0.641  -1.417   0.057  -1.207  -3.343   0.651   1.472  -0.054   1.219   2.881
 -0.050   0.027  -0.000  -0.073   0.040   0.000  -0.179  -0.101   0.093  -0.306  -0.271   0.176   0.171  -0.067   0.299   0.308
  0.027  -0.014   0.000   0.016  -0.009  -0.000  -0.009  -0.069  -0.022  -0.014  -0.044  -0.006   0.019   0.013  -0.011   0.002
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.000   0.000   0.010   0.001   0.000  -0.002  -0.014  -0.004  -0.001  -0.016   0.002   0.013   0.003   0.001   0.014
  0.000   0.003   0.000   0.001   0.011   0.000  -0.001   0.011  -0.002   0.002   0.007   0.001  -0.009   0.001  -0.002  -0.007
  0.000   0.000   0.003   0.000   0.000   0.011  -0.000  -0.001   0.002   0.000   0.001   0.001   0.001  -0.001  -0.001  -0.001
  0.010   0.001   0.000  -0.028   0.007  -0.001   0.043   0.181   0.008   0.049   0.192  -0.027  -0.102  -0.005  -0.035  -0.110
  0.001   0.011   0.000   0.007  -0.019  -0.001   0.004  -0.097  -0.014  -0.043  -0.115   0.001   0.055   0.007   0.027   0.065
  0.000   0.000   0.011  -0.001  -0.001  -0.017   0.037   0.013  -0.018  -0.024  -0.011  -0.013  -0.006   0.008   0.009   0.005
 -0.002  -0.001  -0.000   0.043   0.004   0.037  -3.497   0.236   0.403  -1.222  -0.309   1.601  -0.175  -0.303   0.926   0.235
 -0.014   0.011  -0.001   0.181  -0.097   0.013   0.236  -3.727  -0.313   0.456  -0.547  -0.174   1.746   0.230  -0.337   0.393
 -0.004  -0.002   0.002   0.008  -0.014  -0.018   0.403  -0.313  -3.068   0.628   0.030  -0.303   0.230   1.271  -0.472  -0.026
 -0.001   0.002   0.000   0.049  -0.043  -0.024  -1.222   0.456   0.628  -4.942  -0.590   0.926  -0.339  -0.472   2.696   0.448
 -0.016   0.007   0.001   0.192  -0.115  -0.011  -0.309  -0.547   0.030  -0.590  -3.548   0.236   0.393  -0.026   0.449   1.617
  0.002   0.001   0.001  -0.027   0.001  -0.013   1.601  -0.174  -0.303   0.926   0.236  -0.743   0.117   0.199  -0.609  -0.153
  0.013  -0.009   0.001  -0.102   0.055  -0.006  -0.175   1.746   0.230  -0.339   0.393   0.117  -0.780  -0.143   0.226  -0.215
  0.003   0.001  -0.001  -0.005   0.007   0.008  -0.303   0.230   1.271  -0.472  -0.026   0.199  -0.143  -0.514   0.311   0.023
  0.001  -0.002  -0.001  -0.035   0.027   0.009   0.926  -0.337  -0.472   2.696   0.449  -0.609   0.226   0.311  -1.462  -0.290
  0.014  -0.007  -0.001  -0.110   0.065   0.005   0.235   0.393  -0.026   0.448   1.617  -0.153  -0.215   0.023  -0.290  -0.702
 -0.005   0.003  -0.000  -0.008   0.005   0.000   0.040  -0.061  -0.054   0.073   0.022  -0.024   0.045   0.032  -0.044  -0.002
  0.002  -0.001   0.000  -0.003   0.002  -0.000   0.034   0.097   0.014   0.056   0.089  -0.022  -0.056  -0.005  -0.038  -0.057


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.225   6.205   4.917  11.347
  2        0.225   6.205   4.917  11.347
  3        0.226   6.205   4.917  11.348
  4        0.226   6.205   4.917  11.348
  5        0.225   6.205   4.917  11.347
  6        0.225   6.205   4.917  11.347
  7        0.225   6.205   4.917  11.347
  8        0.225   6.205   4.917  11.347
  9        0.226   6.205   4.917  11.348
 10        0.226   6.205   4.917  11.348
 11        0.225   6.205   4.917  11.347
 12        0.225   6.205   4.917  11.347
 13        0.633   0.048   0.000   0.680
 14        0.633   0.048   0.000   0.680
 15        0.633   0.048   0.000   0.680
 16        0.633   0.048   0.000   0.680
 17        0.633   0.048   0.000   0.680
 18        0.633   0.048   0.000   0.680
 19        0.633   0.048   0.000   0.680
 20        0.633   0.048   0.000   0.680
 21        0.633   0.048   0.000   0.680
 22        0.633   0.048   0.000   0.680
 23        0.633   0.048   0.000   0.680
 24        0.633   0.048   0.000   0.680
 25        0.633   0.048   0.000   0.680
 26        0.633   0.048   0.000   0.680
 27        0.633   0.048   0.000   0.680
 28        0.633   0.048   0.000   0.680
 29        0.633   0.048   0.000   0.680
 30        0.633   0.048   0.000   0.680
 31        0.633   0.048   0.000   0.680
 32        0.633   0.048   0.000   0.680
 33        0.633   0.048   0.000   0.680
 34        0.633   0.048   0.000   0.680
 35        0.633   0.048   0.000   0.680
 36        0.633   0.048   0.000   0.680
 37        0.868   1.798   0.000   2.665
 38        0.868   1.798   0.000   2.665
 39        0.868   1.798   0.000   2.666
 40        0.868   1.798   0.000   2.666
 41        0.868   1.798   0.000   2.665
 42        0.868   1.798   0.000   2.665
 43        0.868   1.798   0.000   2.666
 44        0.868   1.798   0.000   2.666
 45        0.868   1.798   0.000   2.666
 46        0.868   1.798   0.000   2.666
 47        0.868   1.798   0.000   2.666
 48        0.868   1.798   0.000   2.666
 49        0.863   1.799   0.000   2.662
 50        0.863   1.799   0.000   2.662
 51        0.863   1.799   0.000   2.662
 52        0.863   1.799   0.000   2.662
 53        0.863   1.799   0.000   2.662
 54        0.863   1.799   0.000   2.662
 55        0.863   1.799   0.000   2.662
 56        0.863   1.799   0.000   2.662
 57        0.863   1.799   0.000   2.662
 58        0.863   1.799   0.000   2.662
 59        0.863   1.799   0.000   2.662
 60        0.863   1.799   0.000   2.663
 61        0.852   1.738   0.000   2.589
 62        0.852   1.738   0.000   2.589
 63        0.852   1.738   0.000   2.589
 64        0.852   1.738   0.000   2.589
 65        0.852   1.738   0.000   2.589
 66        0.852   1.738   0.000   2.589
 67        0.852   1.738   0.000   2.590
 68        0.852   1.738   0.000   2.590
 69        0.852   1.738   0.000   2.589
 70        0.852   1.738   0.000   2.589
 71        0.852   1.738   0.000   2.590
 72        0.852   1.738   0.000   2.590
 73        0.868   1.798   0.000   2.665
 74        0.868   1.798   0.000   2.665
 75        0.868   1.798   0.000   2.666
 76        0.868   1.798   0.000   2.666
 77        0.868   1.798   0.000   2.665
 78        0.868   1.798   0.000   2.665
 79        0.868   1.798   0.000   2.666
 80        0.868   1.798   0.000   2.666
 81        0.868   1.798   0.000   2.666
 82        0.868   1.798   0.000   2.666
 83        0.868   1.798   0.000   2.666
 84        0.868   1.798   0.000   2.666
 85        0.863   1.799   0.000   2.662
 86        0.863   1.799   0.000   2.662
 87        0.863   1.799   0.000   2.662
 88        0.863   1.799   0.000   2.662
 89        0.863   1.799   0.000   2.662
 90        0.863   1.799   0.000   2.662
 91        0.863   1.799   0.000   2.662
 92        0.863   1.799   0.000   2.662
 93        0.863   1.799   0.000   2.662
 94        0.863   1.799   0.000   2.662
 95        0.863   1.799   0.000   2.663
 96        0.863   1.799   0.000   2.663
 97        0.852   1.738   0.000   2.589
 98        0.852   1.738   0.000   2.589
 99        0.852   1.738   0.000   2.589
100        0.852   1.738   0.000   2.589
101        0.852   1.738   0.000   2.589
102        0.852   1.738   0.000   2.589
103        0.852   1.738   0.000   2.590
104        0.852   1.738   0.000   2.590
105        0.852   1.738   0.000   2.589
106        0.852   1.738   0.000   2.589
107        0.852   1.738   0.000   2.590
108        0.852   1.738   0.000   2.590
109        1.258   2.567   0.000   3.825
110        1.258   2.567   0.000   3.825
111        1.258   2.567   0.000   3.825
112        1.258   2.567   0.000   3.825
113        1.258   2.567   0.000   3.825
114        1.258   2.567   0.000   3.825
115        1.250   2.610   0.000   3.860
116        1.250   2.610   0.000   3.860
117        1.250   2.610   0.000   3.859
118        1.250   2.610   0.000   3.859
119        1.250   2.610   0.000   3.860
120        1.250   2.610   0.000   3.860
121        1.250   2.611   0.000   3.861
122        1.250   2.611   0.000   3.861
123        1.250   2.610   0.000   3.860
124        1.250   2.610   0.000   3.860
125        1.250   2.611   0.000   3.861
126        1.250   2.611   0.000   3.861
127        1.258   2.567   0.000   3.825
128        1.258   2.567   0.000   3.825
129        1.258   2.567   0.000   3.825
130        1.258   2.567   0.000   3.825
131        1.258   2.567   0.000   3.825
132        1.258   2.567   0.000   3.825
133        1.250   2.610   0.000   3.860
134        1.250   2.610   0.000   3.860
135        1.250   2.610   0.000   3.859
136        1.250   2.610   0.000   3.859
137        1.250   2.610   0.000   3.860
138        1.250   2.610   0.000   3.860
139        1.250   2.611   0.000   3.861
140        1.250   2.611   0.000   3.861
141        1.250   2.610   0.000   3.860
142        1.250   2.610   0.000   3.860
143        1.250   2.611   0.000   3.861
144        1.250   2.611   0.000   3.861
145        1.596   3.541   0.000   5.137
146        1.596   3.541   0.000   5.137
147        1.596   3.541   0.000   5.138
148        1.596   3.541   0.000   5.138
149        1.596   3.542   0.000   5.138
150        1.596   3.542   0.000   5.138
151        1.596   3.541   0.000   5.137
152        1.596   3.541   0.000   5.137
153        1.596   3.541   0.000   5.138
154        1.596   3.541   0.000   5.138
155        1.596   3.542   0.000   5.138
156        1.596   3.542   0.000   5.138
157        1.560   3.586   0.000   5.146
158        1.560   3.586   0.000   5.146
159        1.560   3.586   0.000   5.146
160        1.560   3.586   0.000   5.146
161        1.560   3.586   0.000   5.146
162        1.560   3.586   0.000   5.146
163        1.560   3.586   0.000   5.146
164        1.560   3.586   0.000   5.146
165        1.560   3.586   0.000   5.146
166        1.560   3.586   0.000   5.146
167        1.560   3.586   0.000   5.146
168        1.560   3.586   0.000   5.146
------------------------------------------------
tot      162.837 382.608  59.005 604.450
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.039  -4.265  -4.333
  2       -0.029  -0.039  -4.265  -4.333
  3        0.029   0.039   4.264   4.332
  4        0.029   0.039   4.264   4.332
  5        0.029   0.039   4.265   4.333
  6        0.029   0.039   4.265   4.333
  7        0.029   0.039   4.265   4.333
  8        0.029   0.039   4.265   4.333
  9       -0.029  -0.039  -4.264  -4.332
 10       -0.029  -0.039  -4.264  -4.332
 11       -0.029  -0.039  -4.265  -4.333
 12       -0.029  -0.039  -4.265  -4.333
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.002   0.000   0.002
 38        0.000   0.002   0.000   0.002
 39       -0.000  -0.002   0.000  -0.002
 40       -0.000  -0.002   0.000  -0.002
 41       -0.000  -0.002   0.000  -0.002
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.002   0.000  -0.002
 44       -0.000  -0.002   0.000  -0.002
 45       -0.000  -0.002   0.000  -0.002
 46       -0.000  -0.002   0.000  -0.002
 47        0.000   0.001   0.000   0.002
 48        0.000   0.001   0.000   0.002
 49       -0.000   0.001   0.000   0.001
 50       -0.000   0.001   0.000   0.001
 51       -0.000   0.001   0.000   0.001
 52       -0.000   0.001   0.000   0.001
 53        0.000  -0.001   0.000  -0.001
 54        0.000  -0.001   0.000  -0.001
 55       -0.000   0.001   0.000   0.001
 56       -0.000   0.001   0.000   0.001
 57        0.000  -0.001   0.000  -0.001
 58        0.000  -0.001   0.000  -0.001
 59       -0.000   0.001   0.000   0.001
 60       -0.000   0.001   0.000   0.001
 61       -0.000  -0.001   0.000  -0.002
 62       -0.000  -0.001   0.000  -0.002
 63       -0.000  -0.002   0.000  -0.002
 64       -0.000  -0.002   0.000  -0.002
 65        0.000   0.002   0.000   0.002
 66        0.000   0.002   0.000   0.002
 67       -0.000  -0.002   0.000  -0.002
 68       -0.000  -0.002   0.000  -0.002
 69        0.000   0.002   0.000   0.002
 70        0.000   0.002   0.000   0.002
 71       -0.000  -0.002   0.000  -0.002
 72       -0.000  -0.002   0.000  -0.002
 73       -0.000  -0.002   0.000  -0.002
 74       -0.000  -0.002   0.000  -0.002
 75        0.000   0.002   0.000   0.002
 76        0.000   0.002   0.000   0.002
 77        0.000   0.002   0.000   0.002
 78        0.000   0.002   0.000   0.002
 79        0.000   0.002   0.000   0.002
 80        0.000   0.002   0.000   0.002
 81        0.000   0.002   0.000   0.002
 82        0.000   0.002   0.000   0.002
 83       -0.000  -0.001   0.000  -0.002
 84       -0.000  -0.001   0.000  -0.002
 85        0.000  -0.001   0.000  -0.001
 86        0.000  -0.001   0.000  -0.001
 87        0.000  -0.001   0.000  -0.001
 88        0.000  -0.001   0.000  -0.001
 89       -0.000   0.001   0.000   0.001
 90       -0.000   0.001   0.000   0.001
 91        0.000  -0.001   0.000  -0.001
 92        0.000  -0.001   0.000  -0.001
 93       -0.000   0.001   0.000   0.001
 94       -0.000   0.001   0.000   0.001
 95        0.000  -0.001   0.000  -0.001
 96        0.000  -0.001   0.000  -0.001
 97        0.000   0.001   0.000   0.002
 98        0.000   0.001   0.000   0.002
 99        0.000   0.002   0.000   0.002
100        0.000   0.002   0.000   0.002
101       -0.000  -0.002   0.000  -0.002
102       -0.000  -0.002   0.000  -0.002
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105       -0.000  -0.002   0.000  -0.002
106       -0.000  -0.002   0.000  -0.002
107        0.000   0.002   0.000   0.002
108        0.000   0.002   0.000   0.002
109       -0.007   0.002   0.000  -0.005
110       -0.007   0.002   0.000  -0.005
111        0.007  -0.003   0.000   0.004
112        0.007  -0.003   0.000   0.004
113        0.007  -0.003   0.000   0.004
114        0.007  -0.003   0.000   0.004
115        0.003   0.005   0.000   0.008
116        0.003   0.005   0.000   0.008
117       -0.003  -0.005   0.000  -0.008
118       -0.003  -0.005   0.000  -0.008
119       -0.003  -0.005   0.000  -0.008
120       -0.003  -0.005   0.000  -0.008
121        0.003   0.005   0.000   0.008
122        0.003   0.005   0.000   0.008
123       -0.003  -0.005   0.000  -0.008
124       -0.003  -0.005   0.000  -0.008
125        0.003   0.006   0.000   0.009
126        0.003   0.006   0.000   0.009
127        0.007  -0.002   0.000   0.005
128        0.007  -0.002   0.000   0.005
129       -0.007   0.003   0.000  -0.004
130       -0.007   0.003   0.000  -0.004
131       -0.007   0.003   0.000  -0.004
132       -0.007   0.003   0.000  -0.004
133       -0.003  -0.005   0.000  -0.008
134       -0.003  -0.005   0.000  -0.008
135        0.003   0.005   0.000   0.008
136        0.003   0.005   0.000   0.008
137        0.003   0.005   0.000   0.008
138        0.003   0.005   0.000   0.008
139       -0.003  -0.005   0.000  -0.008
140       -0.003  -0.005   0.000  -0.008
141        0.003   0.005   0.000   0.008
142        0.003   0.005   0.000   0.008
143       -0.003  -0.006   0.000  -0.009
144       -0.003  -0.006   0.000  -0.009
145       -0.000   0.001   0.000   0.001
146       -0.000   0.001   0.000   0.001
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  -0.001   0.000  -0.001
152        0.000  -0.001   0.000  -0.001
153       -0.000   0.000   0.000   0.000
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.002   0.000  -0.003
158       -0.000  -0.002   0.000  -0.003
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   0.002   0.000   0.003
164        0.000   0.002   0.000   0.003
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot       -0.000  -0.000   0.000   0.000
 
    FORLOC:  cpu time    0.3038: real time    0.3041
    FORNL :  cpu time   49.9788: real time   50.0649
    STRESS:  cpu time   71.2277: real time   71.3552
    FORCOR:  cpu time    1.4162: real time    1.4218
    OFIELD:  cpu time    0.0031: real time    0.0031

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

         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)  -12.41201

 E6    (eV) :    -8.2831
 E8    (eV) :    -4.1289
 % E8        : 33.27
    FORVDW:  cpu time    1.0908: real time    1.0978

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   441.12411   441.12411   441.12411
  Ewald  108100.16242 -7066.08265 -6510.44073   -55.43815  -268.16554   111.31307
  Hartree120638.20910 10256.88692 10733.88327   -36.04205  -219.06592    69.14647
  E(xc)   -3544.54450 -3550.42101 -3550.11803    -0.09613    -0.20770     0.19904
  Local  ************-13483.74753-14508.76265    88.92717   482.56024  -175.54427
  n-local  -546.31807  -516.43603  -516.32613     0.08530     0.03171    -0.03324
  augment  1041.17919  1030.91210  1030.65607     0.13696     0.09355    -0.19582
  Kinetic 12904.35869 12892.86425 12885.10831     2.40332     4.72829    -4.86299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.17355    -4.99966    -5.00354     0.00081     0.00669     0.00149
  -------------------------------------------------------------------------------------
  Total       0.43192     0.10050     0.12070    -0.02278    -0.01868     0.02375
  in kB       0.09338     0.02173     0.02609    -0.00493    -0.00404     0.00514
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7410.68
      direct lattice vectors                 reciprocal lattice vectors
    16.449178171 -0.000351964  0.000973973     0.060792721  0.007366407  0.012621302
    -2.761970637 22.795732085 -0.001183436    -0.000000561  0.043869108  0.025330318
    -2.720400070-11.411750846 19.763739196    -0.000002996  0.000002264  0.050598608

  length of vectors
    16.449178204 22.962445090 22.983342249     0.062524524  0.050656921  0.050598608


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E+01 -.676E+03 0.385E+03   -.145E+01 0.673E+03 -.383E+03   -.252E-02 0.281E+01 -.152E+01
   -.145E+01 0.676E+03 -.385E+03   0.145E+01 -.673E+03 0.383E+03   0.244E-02 -.281E+01 0.152E+01
   -.675E+00 0.673E+03 0.391E+03   0.681E+00 -.670E+03 -.390E+03   -.663E-02 -.275E+01 -.163E+01
   0.670E+00 -.673E+03 -.391E+03   -.676E+00 0.670E+03 0.390E+03   0.645E-02 0.275E+01 0.163E+01
   -.124E+01 0.750E+00 -.779E+03   0.130E+01 -.754E+00 0.776E+03   -.586E-01 0.326E-02 0.322E+01
   0.124E+01 -.756E+00 0.779E+03   -.129E+01 0.760E+00 -.776E+03   0.589E-01 -.327E-02 -.322E+01
   0.146E+01 -.676E+03 0.385E+03   -.145E+01 0.673E+03 -.383E+03   -.242E-02 0.281E+01 -.152E+01
   -.145E+01 0.676E+03 -.385E+03   0.145E+01 -.673E+03 0.383E+03   0.224E-02 -.281E+01 0.152E+01
   -.669E+00 0.673E+03 0.391E+03   0.675E+00 -.670E+03 -.390E+03   -.678E-02 -.275E+01 -.163E+01
   0.660E+00 -.673E+03 -.391E+03   -.666E+00 0.670E+03 0.390E+03   0.703E-02 0.275E+01 0.163E+01
   -.123E+01 0.747E+00 -.779E+03   0.129E+01 -.751E+00 0.776E+03   -.590E-01 0.328E-02 0.322E+01
   0.124E+01 -.760E+00 0.779E+03   -.130E+01 0.764E+00 -.776E+03   0.587E-01 -.314E-02 -.322E+01
   -.632E+02 0.701E+02 0.452E+02   0.684E+02 -.716E+02 -.476E+02   -.516E+01 0.153E+01 0.239E+01
   0.632E+02 -.701E+02 -.452E+02   -.684E+02 0.716E+02 0.476E+02   0.516E+01 -.153E+01 -.239E+01
   -.625E+02 0.589E+01 -.853E+02   0.676E+02 -.726E+01 0.880E+02   -.508E+01 0.138E+01 -.265E+01
   0.625E+02 -.589E+01 0.853E+02   -.676E+02 0.726E+01 -.880E+02   0.508E+01 -.138E+01 0.265E+01
   -.631E+02 -.742E+02 0.380E+02   0.683E+02 0.771E+02 -.381E+02   -.515E+01 -.285E+01 0.130E+00
   0.631E+02 0.742E+02 -.380E+02   -.683E+02 -.771E+02 0.381E+02   0.515E+01 0.285E+01 -.130E+00
   0.631E+02 0.741E+02 0.381E+02   -.683E+02 -.769E+02 -.383E+02   0.515E+01 0.286E+01 0.127E+00
   -.631E+02 -.741E+02 -.381E+02   0.683E+02 0.769E+02 0.383E+02   -.515E+01 -.286E+01 -.127E+00
   0.626E+02 -.710E+02 0.476E+02   -.677E+02 0.726E+02 -.501E+02   0.507E+01 -.161E+01 0.252E+01
   -.626E+02 0.710E+02 -.476E+02   0.677E+02 -.726E+02 0.501E+02   -.507E+01 0.161E+01 -.252E+01
   0.633E+02 -.358E+01 -.824E+02   -.685E+02 0.489E+01 0.849E+02   0.517E+01 -.131E+01 -.252E+01
   -.633E+02 0.358E+01 0.824E+02   0.685E+02 -.488E+01 -.849E+02   -.516E+01 0.131E+01 0.252E+01
   -.632E+02 0.701E+02 0.452E+02   0.684E+02 -.716E+02 -.476E+02   -.516E+01 0.153E+01 0.239E+01
   0.632E+02 -.701E+02 -.452E+02   -.684E+02 0.716E+02 0.476E+02   0.516E+01 -.153E+01 -.239E+01
   -.625E+02 0.589E+01 -.853E+02   0.676E+02 -.726E+01 0.880E+02   -.508E+01 0.138E+01 -.265E+01
   0.625E+02 -.588E+01 0.853E+02   -.676E+02 0.726E+01 -.879E+02   0.508E+01 -.138E+01 0.265E+01
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 -----------------------------------------------------------------------------------------------
   0.477E-02 0.282E-02 -.675E-03   0.171E-12 0.131E-11 -.568E-12   -.432E-02 -.265E-02 0.231E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.74124      0.99342      6.00814        -0.000908     -0.008769      0.005229
      0.00101     10.39039     13.75489         0.000842      0.008618     -0.005384
      5.48089     -1.00388      6.00352        -0.000495      0.008574      0.004656
     -2.73865     12.38767     13.75953         0.000645     -0.008296     -0.004405
     -0.00378     -0.01020      7.73828        -0.000806     -0.000280     -0.010948
      2.74602     11.39401     12.02477         0.001128      0.000276      0.010618
     10.96584      0.99323      6.00862        -0.000793     -0.008374      0.005169
      8.22559     10.39022     13.75538         0.000857      0.008443     -0.005387
     13.70549     -1.00405      6.00401        -0.000667      0.008243      0.004527
      5.48592     12.38749     13.76003         0.001034     -0.008185     -0.004659
      8.22082     -0.01037      7.73876        -0.000950     -0.000253     -0.010617
     10.97061     11.39384     12.02526         0.000811      0.000194      0.010680
      4.93960     -4.32631      7.61049         0.001624      0.000875      0.003640
     -2.19740     15.71011     12.15254         0.001040     -0.001655     -0.004804
     -0.57991      3.01320      9.85446         0.008254      0.005433     -0.006432
      3.32210      8.37057      9.90868        -0.008453     -0.005391      0.006234
      2.19217      1.26786      2.33163         0.002450     -0.000477     -0.002268
      0.55003     10.11597     17.43140        -0.001717      0.000865      0.002283
      6.03153     -1.26404      2.33277        -0.003262      0.002732     -0.002212
     -3.28931     12.64782     17.43028         0.004536     -0.002035      0.002342
      3.31870      4.33164      7.57717        -0.007935     -0.003241      0.009573
     -0.57644      7.05217     12.18586         0.007592      0.003335     -0.009818
      0.54460     -3.06693      9.78715        -0.002803     -0.001401      0.003303
      2.19765     14.45073      9.97589         0.002085      0.001608     -0.002921
     13.16424     -4.32647      7.61101        -0.000103      0.001364      0.004418
      6.02719     15.70994     12.15301        -0.000773     -0.001177     -0.003957
      7.64468      3.01301      9.85495         0.007882      0.005601     -0.006588
     11.54667      8.37038      9.90919        -0.008053     -0.005450      0.006479
     10.41675      1.26768      2.33211         0.002935     -0.000200     -0.002307
      8.77463     10.11580     17.43189        -0.002084      0.000633      0.002294
     14.25610     -1.26421      2.33326        -0.002150      0.003303     -0.002309
      4.93529     12.64766     17.43077         0.002679     -0.003046      0.002256
     11.54329      4.33145      7.57766        -0.008417     -0.003051      0.009319
      7.64813      7.05198     12.18637         0.007964      0.003281     -0.009597
      8.76918     -3.06711      9.78761        -0.002239     -0.001565      0.003066
     10.42223     14.45055      9.97639         0.002156      0.001591     -0.003034
      3.35203     -2.81974      7.77197         0.004448     -0.007837      0.010180
     -0.60981     14.20358     11.99106        -0.000853      0.003007     -0.009486
     -3.34368      8.95658     11.33705        -0.004485     -0.008647     -0.000708
      6.08590      2.42720      8.42602         0.004997      0.009603      0.001472
      0.61005      0.36491      3.55481         0.003480     -0.001811     -0.010750
      2.13217     11.01890     16.20823        -0.002680      0.002254      0.010490
     -0.61316     -0.35577      3.55419        -0.005141      0.000956     -0.011829
      3.35540     11.73958     16.20885         0.004493     -0.001380      0.011642
     -2.13249      8.58532     11.97811         0.006050     -0.011766     -0.009119
      4.87475      2.79850      7.78492        -0.006306      0.011402      0.009122
      2.12644     -2.46169      8.39278        -0.006355     -0.009158      0.008266
      0.61584     13.84548     11.37026         0.003718      0.009945     -0.006853
      3.99029     -4.03778      8.05706        -0.008154     -0.012726      0.014607
     -1.24799     15.42157     11.70596         0.002162      0.014829     -0.012214
     -1.51356      3.27019      9.35844        -0.003706      0.023344      0.002830
      4.25577      8.11359     10.40465         0.003963     -0.023179     -0.002569
      1.24471      0.73365      2.35774        -0.006490     -0.003585     -0.021967
      1.49752     10.65018     17.40530         0.005025      0.002742      0.021811
      6.97846     -0.72884      2.35814         0.007981      0.004530     -0.020438
     -4.23620     12.11264     17.40492        -0.010730     -0.006042      0.019745
     -1.50968      7.35466     11.71527        -0.002147     -0.011188     -0.017288
      4.25193      4.02915      8.04775         0.002773      0.011700      0.018059
      1.49406     -3.31061      9.31514         0.007618     -0.019922      0.008813
      1.24817     14.69442     10.44792        -0.005157      0.019459     -0.010070
      3.36324     -4.86405      8.96929         0.004421     -0.013390      0.005637
     -0.62102     16.24784     10.79376        -0.001338      0.015230     -0.008336
     -2.13614      4.47633      9.61426         0.005032      0.014368      0.009285
      4.87836      6.90746     10.14881        -0.005158     -0.014200     -0.009294
      0.61482      0.36252      1.18579         0.001707      0.003971     -0.016141
      2.12739     11.02129     18.57725        -0.000723     -0.003394      0.016954
      7.60934     -0.36045      1.18613        -0.004371     -0.002283     -0.015468
     -4.86713     11.74425     18.57693         0.005557      0.002835      0.014257
     -2.13410      6.53055     10.79951         0.004281     -0.015616     -0.008146
      4.87634      4.85326      8.96354        -0.004782      0.014987      0.007530
      2.13036     -4.50486      9.59095        -0.002533     -0.012280      0.010845
      0.61192     15.88867     10.17209         0.000444      0.013131     -0.010259
     11.57665     -2.81994      7.77247         0.001703     -0.004426      0.009949
      7.61478     14.20338     11.99155        -0.003152      0.005817     -0.009766
      4.88092      8.95642     11.33753        -0.005569     -0.009740     -0.001753
     14.31049      2.42703      8.42651         0.005454      0.009145      0.001511
      8.83464      0.36473      3.55532         0.004745     -0.001329     -0.012850
     10.35677     11.01872     16.20871        -0.004049      0.001746      0.010780
      7.61146     -0.35596      3.55469        -0.006554      0.000594     -0.012785
     11.57996     11.73939     16.20931         0.007451      0.000071      0.015001
      6.09207      8.58513     11.97860         0.007148     -0.011830     -0.008636
     13.09936      2.79832      7.78541        -0.007488      0.012550      0.008922
     10.35101     -2.46185      8.39327        -0.004257     -0.009712      0.006989
      8.84040     13.84530     11.37075         0.004987      0.010030     -0.007780
     12.21486     -4.03794      8.05758        -0.004139     -0.013996      0.012876
      6.97654     15.42140     11.70646         0.006774      0.013914     -0.014564
      6.71102      3.27002      9.35893        -0.003214      0.022780      0.002802
     12.48036      8.11341     10.40516         0.003151     -0.023896     -0.003459
      9.46931      0.73347      2.35822        -0.007653     -0.004234     -0.021211
      9.72211     10.65000     17.40579         0.005555      0.003089      0.021206
     15.20307     -0.72900      2.35861         0.005052      0.003086     -0.019315
      3.98834     12.11245     17.40540        -0.005673     -0.003332      0.020333
      6.71491      7.35448     11.71578        -0.003450     -0.011595     -0.018289
     12.47651      4.02898      8.04823         0.004114      0.011039      0.018711
      9.71867     -3.31079      9.31561         0.005614     -0.019631      0.009695
      9.47274     14.69424     10.44839        -0.005512      0.018864     -0.009258
     11.58786     -4.86421      8.96978         0.002061     -0.014835      0.007690
      7.60358     16.24768     10.79423        -0.003649      0.013389     -0.005927
      6.08845      4.47616      9.61475         0.004649      0.014379      0.009028
     13.10294      6.90727     10.14930        -0.004642     -0.013819     -0.008811
      8.83941      0.36233      1.18627         0.002009      0.004209     -0.015474
     10.35198     11.02112     18.57773        -0.001397     -0.003842      0.017429
     15.83391     -0.36062      1.18663        -0.002698     -0.001460     -0.017550
      3.35749     11.74408     18.57740         0.002693      0.001368      0.016535
      6.09047      6.53037     10.80000         0.005379     -0.015078     -0.007230
     13.10093      4.85308      8.96404        -0.005346      0.014650      0.006833
     10.35492     -4.50505      9.59143        -0.000958     -0.012504      0.010411
      8.83650     15.88849     10.17258         0.000737      0.013462     -0.010625
      2.73675     -0.86718      7.05715         0.000672     -0.011062      0.009881
      0.00549     12.25096     12.70588        -0.000663      0.012141     -0.009868
      5.47794      0.83847      7.08214         0.001365      0.012237      0.005519
     -2.73569     10.54535     12.68089        -0.001464     -0.012666     -0.005507
     -0.00495      0.00776      5.60307         0.000663     -0.003038     -0.015132
      2.74720     11.37604     14.15997        -0.001223      0.002672      0.015173
      3.69345     -1.79353      6.93711         0.003248     -0.009877      0.008619
     -0.95119     13.17732     12.82594        -0.003961      0.011019     -0.009325
     -3.68353     10.19398     11.80578        -0.006250     -0.010361     -0.004330
      6.42575      1.18981      7.95729         0.006542      0.010269      0.004297
      0.95073      0.57648      4.86093         0.004197     -0.000967     -0.014626
      1.79150     10.80732     14.90211        -0.003881      0.001193      0.014480
      7.26723     -0.56360      4.85992        -0.005388     -0.001776     -0.012223
     -4.52497     11.94740     14.90313         0.005110      0.001492      0.011851
      4.53211      1.77395      6.94909        -0.003537      0.011152      0.006784
     -1.78985      9.60987     12.81394         0.003397     -0.011037     -0.007091
      1.78200     -1.22755      7.92001        -0.003527     -0.009549      0.009420
      0.96026     12.61136     11.84306         0.003909      0.009195     -0.010028
     10.96136     -0.86734      7.05763         0.000272     -0.012011      0.010228
      8.23006     12.25079     12.70637        -0.000486      0.011716     -0.009885
     13.70254      0.83830      7.08262         0.001232      0.012424      0.005561
      5.48890     10.54516     12.68138        -0.001673     -0.012357     -0.005330
      8.21965      0.00758      5.60356         0.000849     -0.002700     -0.015060
     10.97179     11.37587     14.16045        -0.001150      0.002753      0.015310
     11.91804     -1.79370      6.93760         0.004032     -0.010568      0.008826
      7.27337     13.17715     12.82642        -0.003359      0.010235     -0.009079
      4.54106     10.19380     11.80626        -0.006156     -0.009876     -0.004147
     14.65034      1.18964      7.95778         0.006661      0.010065      0.004224
      9.17534      0.57631      4.86141         0.003769     -0.001206     -0.013737
     10.01608     10.80716     14.90259        -0.003697      0.001105      0.014348
     15.49181     -0.56379      4.86041        -0.005416     -0.001498     -0.012865
      3.69961     11.94723     14.90360         0.005507      0.001614      0.013240
     12.75671      1.77379      6.94957        -0.003349      0.010719      0.006714
      6.43472      9.60967     12.81444         0.003480     -0.010907     -0.007037
     10.00658     -1.22773      7.92046        -0.003559     -0.009336      0.009822
      9.18484     12.61118     11.84354         0.003318      0.009282     -0.009623
      1.37536      2.02019      7.78036        -0.001306      0.012551      0.002154
      1.36690      9.36362     11.98266         0.001217     -0.012576     -0.002107
      4.11264      0.00497      4.22531        -0.001225     -0.002790     -0.012287
     -1.37039     11.37887     15.53773         0.001274      0.002709      0.012308
      6.85178     -2.05251      7.75256        -0.000459     -0.012011      0.005433
     -4.10953     13.43632     12.01050         0.000424      0.012037     -0.005461
      9.59996      2.01998      7.78089        -0.001217      0.012625      0.002083
      9.59149      9.36345     11.98315         0.001178     -0.012581     -0.002098
     12.33723      0.00478      4.22579        -0.001216     -0.002775     -0.012276
      6.85420     11.37870     15.53822         0.001242      0.002713      0.012322
     15.07637     -2.05269      7.75305        -0.000424     -0.012006      0.005458
      4.11506     13.43614     12.01098         0.000412      0.012018     -0.005457
      1.52562     -5.34922     10.49893        -0.010834     -0.000654      0.002804
      1.21664     16.73305      9.26410         0.010621     -0.000737     -0.001894
     -1.53785      5.31590     10.53089         0.017286      0.002389     -0.001768
      4.28008      6.06790      9.23216        -0.017178     -0.002296      0.001950
     -1.49699    -10.69400     19.76360         0.010938      0.000641      0.001193
      4.23922     22.07781     -0.00055        -0.011572     -0.000960     -0.001284
      9.75018     -5.34941     10.49942        -0.010363      0.000099      0.002035
      9.44124     16.73287      9.26461         0.010869     -0.000013     -0.002455
      6.68673      5.31573     10.53138         0.017282      0.002274     -0.001798
     12.50466      6.06771      9.23266        -0.017191     -0.002105      0.002056
      6.72758    -10.69417     19.76410         0.011745      0.001012      0.000063
     12.46382     22.07762     -0.00007        -0.011804     -0.000989     -0.000844
 -----------------------------------------------------------------------------------
    total drift:                                0.000451      0.000171     -0.000444


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1266.75724622 eV

  energy  without entropy=    -1266.75724622  energy(sigma->0) =    -1266.75724622
 


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


    POTLOK:  cpu time    1.3556: real time    1.3584


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


 stress matrix after NEB project (eV)
      0.43192     -0.02278      0.02375
     -0.02278      0.10050     -0.01868
      0.02375     -0.01868      0.12070
  FORCES: max atom, RMS     0.024350    0.014848
  FORCE total and by dimension    0.192456    0.023896
  Stress total and by dimension    0.462693    0.431917
 writing wavefunctions
     LOOP+:  cpu time  361.6803: real time  362.8004
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.225   6.205   4.917  11.347
  2        0.225   6.205   4.917  11.347
  3        0.226   6.205   4.917  11.348
  4        0.226   6.205   4.917  11.348
  5        0.225   6.205   4.917  11.347
  6        0.225   6.205   4.917  11.347
  7        0.225   6.205   4.917  11.347
  8        0.225   6.205   4.917  11.347
  9        0.226   6.205   4.917  11.348
 10        0.226   6.205   4.917  11.348
 11        0.225   6.205   4.917  11.347
 12        0.225   6.205   4.917  11.347
 13        0.633   0.048   0.000   0.680
 14        0.633   0.048   0.000   0.680
 15        0.633   0.048   0.000   0.680
 16        0.633   0.048   0.000   0.680
 17        0.633   0.048   0.000   0.680
 18        0.633   0.048   0.000   0.680
 19        0.633   0.048   0.000   0.680
 20        0.633   0.048   0.000   0.680
 21        0.633   0.048   0.000   0.680
 22        0.633   0.048   0.000   0.680
 23        0.633   0.048   0.000   0.680
 24        0.633   0.048   0.000   0.680
 25        0.633   0.048   0.000   0.680
 26        0.633   0.048   0.000   0.680
 27        0.633   0.048   0.000   0.680
 28        0.633   0.048   0.000   0.680
 29        0.633   0.048   0.000   0.680
 30        0.633   0.048   0.000   0.680
 31        0.633   0.048   0.000   0.680
 32        0.633   0.048   0.000   0.680
 33        0.633   0.048   0.000   0.680
 34        0.633   0.048   0.000   0.680
 35        0.633   0.048   0.000   0.680
 36        0.633   0.048   0.000   0.680
 37        0.868   1.798   0.000   2.665
 38        0.868   1.798   0.000   2.665
 39        0.868   1.798   0.000   2.666
 40        0.868   1.798   0.000   2.666
 41        0.868   1.798   0.000   2.665
 42        0.868   1.798   0.000   2.665
 43        0.868   1.798   0.000   2.666
 44        0.868   1.798   0.000   2.666
 45        0.868   1.798   0.000   2.666
 46        0.868   1.798   0.000   2.666
 47        0.868   1.798   0.000   2.666
 48        0.868   1.798   0.000   2.666
 49        0.863   1.799   0.000   2.662
 50        0.863   1.799   0.000   2.662
 51        0.863   1.799   0.000   2.662
 52        0.863   1.799   0.000   2.662
 53        0.863   1.799   0.000   2.662
 54        0.863   1.799   0.000   2.662
 55        0.863   1.799   0.000   2.662
 56        0.863   1.799   0.000   2.662
 57        0.863   1.799   0.000   2.662
 58        0.863   1.799   0.000   2.662
 59        0.863   1.799   0.000   2.662
 60        0.863   1.799   0.000   2.663
 61        0.852   1.738   0.000   2.589
 62        0.852   1.738   0.000   2.589
 63        0.852   1.738   0.000   2.589
 64        0.852   1.738   0.000   2.589
 65        0.852   1.738   0.000   2.589
 66        0.852   1.738   0.000   2.589
 67        0.852   1.738   0.000   2.590
 68        0.852   1.738   0.000   2.590
 69        0.852   1.738   0.000   2.589
 70        0.852   1.738   0.000   2.589
 71        0.852   1.738   0.000   2.590
 72        0.852   1.738   0.000   2.590
 73        0.868   1.798   0.000   2.665
 74        0.868   1.798   0.000   2.665
 75        0.868   1.798   0.000   2.666
 76        0.868   1.798   0.000   2.666
 77        0.868   1.798   0.000   2.665
 78        0.868   1.798   0.000   2.665
 79        0.868   1.798   0.000   2.666
 80        0.868   1.798   0.000   2.666
 81        0.868   1.798   0.000   2.666
 82        0.868   1.798   0.000   2.666
 83        0.868   1.798   0.000   2.666
 84        0.868   1.798   0.000   2.666
 85        0.863   1.799   0.000   2.662
 86        0.863   1.799   0.000   2.662
 87        0.863   1.799   0.000   2.662
 88        0.863   1.799   0.000   2.662
 89        0.863   1.799   0.000   2.662
 90        0.863   1.799   0.000   2.662
 91        0.863   1.799   0.000   2.662
 92        0.863   1.799   0.000   2.662
 93        0.863   1.799   0.000   2.662
 94        0.863   1.799   0.000   2.662
 95        0.863   1.799   0.000   2.663
 96        0.863   1.799   0.000   2.663
 97        0.852   1.738   0.000   2.589
 98        0.852   1.738   0.000   2.589
 99        0.852   1.738   0.000   2.589
100        0.852   1.738   0.000   2.589
101        0.852   1.738   0.000   2.589
102        0.852   1.738   0.000   2.589
103        0.852   1.738   0.000   2.590
104        0.852   1.738   0.000   2.590
105        0.852   1.738   0.000   2.589
106        0.852   1.738   0.000   2.589
107        0.852   1.738   0.000   2.590
108        0.852   1.738   0.000   2.590
109        1.258   2.567   0.000   3.825
110        1.258   2.567   0.000   3.825
111        1.258   2.567   0.000   3.825
112        1.258   2.567   0.000   3.825
113        1.258   2.567   0.000   3.825
114        1.258   2.567   0.000   3.825
115        1.250   2.610   0.000   3.860
116        1.250   2.610   0.000   3.860
117        1.250   2.610   0.000   3.859
118        1.250   2.610   0.000   3.859
119        1.250   2.610   0.000   3.860
120        1.250   2.610   0.000   3.860
121        1.250   2.611   0.000   3.861
122        1.250   2.611   0.000   3.861
123        1.250   2.610   0.000   3.860
124        1.250   2.610   0.000   3.860
125        1.250   2.611   0.000   3.861
126        1.250   2.611   0.000   3.861
127        1.258   2.567   0.000   3.825
128        1.258   2.567   0.000   3.825
129        1.258   2.567   0.000   3.825
130        1.258   2.567   0.000   3.825
131        1.258   2.567   0.000   3.825
132        1.258   2.567   0.000   3.825
133        1.250   2.610   0.000   3.860
134        1.250   2.610   0.000   3.860
135        1.250   2.610   0.000   3.859
136        1.250   2.610   0.000   3.859
137        1.250   2.610   0.000   3.860
138        1.250   2.610   0.000   3.860
139        1.250   2.611   0.000   3.861
140        1.250   2.611   0.000   3.861
141        1.250   2.610   0.000   3.860
142        1.250   2.610   0.000   3.860
143        1.250   2.611   0.000   3.861
144        1.250   2.611   0.000   3.861
145        1.596   3.541   0.000   5.137
146        1.596   3.541   0.000   5.137
147        1.596   3.541   0.000   5.138
148        1.596   3.541   0.000   5.138
149        1.596   3.542   0.000   5.138
150        1.596   3.542   0.000   5.138
151        1.596   3.541   0.000   5.137
152        1.596   3.541   0.000   5.137
153        1.596   3.541   0.000   5.138
154        1.596   3.541   0.000   5.138
155        1.596   3.542   0.000   5.138
156        1.596   3.542   0.000   5.138
157        1.560   3.586   0.000   5.146
158        1.560   3.586   0.000   5.146
159        1.560   3.586   0.000   5.146
160        1.560   3.586   0.000   5.146
161        1.560   3.586   0.000   5.146
162        1.560   3.586   0.000   5.146
163        1.560   3.586   0.000   5.146
164        1.560   3.586   0.000   5.146
165        1.560   3.586   0.000   5.146
166        1.560   3.586   0.000   5.146
167        1.560   3.586   0.000   5.146
168        1.560   3.586   0.000   5.146
------------------------------------------------
tot      162.837 382.608  59.005 604.450
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.039  -4.265  -4.333
  2       -0.029  -0.039  -4.265  -4.333
  3        0.029   0.039   4.264   4.332
  4        0.029   0.039   4.264   4.332
  5        0.029   0.039   4.265   4.333
  6        0.029   0.039   4.265   4.333
  7        0.029   0.039   4.265   4.333
  8        0.029   0.039   4.265   4.333
  9       -0.029  -0.039  -4.264  -4.332
 10       -0.029  -0.039  -4.264  -4.332
 11       -0.029  -0.039  -4.265  -4.333
 12       -0.029  -0.039  -4.265  -4.333
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.002   0.000   0.002
 38        0.000   0.002   0.000   0.002
 39       -0.000  -0.002   0.000  -0.002
 40       -0.000  -0.002   0.000  -0.002
 41       -0.000  -0.002   0.000  -0.002
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.002   0.000  -0.002
 44       -0.000  -0.002   0.000  -0.002
 45       -0.000  -0.002   0.000  -0.002
 46       -0.000  -0.002   0.000  -0.002
 47        0.000   0.001   0.000   0.002
 48        0.000   0.001   0.000   0.002
 49       -0.000   0.001   0.000   0.001
 50       -0.000   0.001   0.000   0.001
 51       -0.000   0.001   0.000   0.001
 52       -0.000   0.001   0.000   0.001
 53        0.000  -0.001   0.000  -0.001
 54        0.000  -0.001   0.000  -0.001
 55       -0.000   0.001   0.000   0.001
 56       -0.000   0.001   0.000   0.001
 57        0.000  -0.001   0.000  -0.001
 58        0.000  -0.001   0.000  -0.001
 59       -0.000   0.001   0.000   0.001
 60       -0.000   0.001   0.000   0.001
 61       -0.000  -0.001   0.000  -0.002
 62       -0.000  -0.001   0.000  -0.002
 63       -0.000  -0.002   0.000  -0.002
 64       -0.000  -0.002   0.000  -0.002
 65        0.000   0.002   0.000   0.002
 66        0.000   0.002   0.000   0.002
 67       -0.000  -0.002   0.000  -0.002
 68       -0.000  -0.002   0.000  -0.002
 69        0.000   0.002   0.000   0.002
 70        0.000   0.002   0.000   0.002
 71       -0.000  -0.002   0.000  -0.002
 72       -0.000  -0.002   0.000  -0.002
 73       -0.000  -0.002   0.000  -0.002
 74       -0.000  -0.002   0.000  -0.002
 75        0.000   0.002   0.000   0.002
 76        0.000   0.002   0.000   0.002
 77        0.000   0.002   0.000   0.002
 78        0.000   0.002   0.000   0.002
 79        0.000   0.002   0.000   0.002
 80        0.000   0.002   0.000   0.002
 81        0.000   0.002   0.000   0.002
 82        0.000   0.002   0.000   0.002
 83       -0.000  -0.001   0.000  -0.002
 84       -0.000  -0.001   0.000  -0.002
 85        0.000  -0.001   0.000  -0.001
 86        0.000  -0.001   0.000  -0.001
 87        0.000  -0.001   0.000  -0.001
 88        0.000  -0.001   0.000  -0.001
 89       -0.000   0.001   0.000   0.001
 90       -0.000   0.001   0.000   0.001
 91        0.000  -0.001   0.000  -0.001
 92        0.000  -0.001   0.000  -0.001
 93       -0.000   0.001   0.000   0.001
 94       -0.000   0.001   0.000   0.001
 95        0.000  -0.001   0.000  -0.001
 96        0.000  -0.001   0.000  -0.001
 97        0.000   0.001   0.000   0.002
 98        0.000   0.001   0.000   0.002
 99        0.000   0.002   0.000   0.002
100        0.000   0.002   0.000   0.002
101       -0.000  -0.002   0.000  -0.002
102       -0.000  -0.002   0.000  -0.002
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105       -0.000  -0.002   0.000  -0.002
106       -0.000  -0.002   0.000  -0.002
107        0.000   0.002   0.000   0.002
108        0.000   0.002   0.000   0.002
109       -0.007   0.002   0.000  -0.005
110       -0.007   0.002   0.000  -0.005
111        0.007  -0.003   0.000   0.004
112        0.007  -0.003   0.000   0.004
113        0.007  -0.003   0.000   0.004
114        0.007  -0.003   0.000   0.004
115        0.003   0.005   0.000   0.008
116        0.003   0.005   0.000   0.008
117       -0.003  -0.005   0.000  -0.008
118       -0.003  -0.005   0.000  -0.008
119       -0.003  -0.005   0.000  -0.008
120       -0.003  -0.005   0.000  -0.008
121        0.003   0.005   0.000   0.008
122        0.003   0.005   0.000   0.008
123       -0.003  -0.005   0.000  -0.008
124       -0.003  -0.005   0.000  -0.008
125        0.003   0.006   0.000   0.009
126        0.003   0.006   0.000   0.009
127        0.007  -0.002   0.000   0.005
128        0.007  -0.002   0.000   0.005
129       -0.007   0.003   0.000  -0.004
130       -0.007   0.003   0.000  -0.004
131       -0.007   0.003   0.000  -0.004
132       -0.007   0.003   0.000  -0.004
133       -0.003  -0.005   0.000  -0.008
134       -0.003  -0.005   0.000  -0.008
135        0.003   0.005   0.000   0.008
136        0.003   0.005   0.000   0.008
137        0.003   0.005   0.000   0.008
138        0.003   0.005   0.000   0.008
139       -0.003  -0.005   0.000  -0.008
140       -0.003  -0.005   0.000  -0.008
141        0.003   0.005   0.000   0.008
142        0.003   0.005   0.000   0.008
143       -0.003  -0.006   0.000  -0.009
144       -0.003  -0.006   0.000  -0.009
145       -0.000   0.001   0.000   0.001
146       -0.000   0.001   0.000   0.001
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  -0.001   0.000  -0.001
152        0.000  -0.001   0.000  -0.001
153       -0.000   0.000   0.000   0.000
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.002   0.000  -0.003
158       -0.000  -0.002   0.000  -0.003
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   0.002   0.000   0.003
164        0.000   0.002   0.000   0.003
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot       -0.000  -0.000   0.000   0.000
 

 total amount of memory used by VASP on root node   410428. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      88143. kBytes
   fftplans  :      25042. kBytes
   grid      :      77523. kBytes
   one-center:        528. kBytes
   wavefun   :     189192. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      568.717
                            User time (sec):      562.031
                          System time (sec):        6.686
                         Elapsed time (sec):      572.712
  
                   Maximum memory used (kb):      665196.
                   Average memory used (kb):           0.
  
                          Minor page faults:       148048
                          Major page faults:            9
                 Voluntary context switches:         7380
