 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.05  22:13:58
 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  0.251  0.200  0.299- 174 1.67 128 2.06 124 2.06 114 2.26 152 2.31 150 2.31
   2  0.250  0.805  0.695- 115 2.14 129 2.16 125 2.16 153 2.46 151 2.46
   3  0.403  0.106  0.306- 116 2.11 120 2.14 126 2.16 154 2.42 152 2.48
   4  0.099  0.892  0.696- 117 2.14 127 2.17 121 2.17 155 2.45 153 2.45
   5  0.098  0.195  0.393- 118 2.11 130 2.14 141 2.16 160 2.43 150 2.48
   6  0.402  0.804  0.608- 119 2.14 140 2.18 131 2.18 151 2.45 161 2.45
   7  0.751  0.195  0.305- 132 2.13 146 2.18 142 2.18 156 2.46 158 2.46
   8  0.750  0.804  0.696- 133 2.14 147 2.21 143 2.21 159 2.44 157 2.44
   9  0.904  0.108  0.304- 134 2.13 144 2.18 138 2.19 158 2.45 160 2.46
  10  0.598  0.889  0.695- 135 2.14 139 2.16 145 2.16 161 2.46 159 2.47
  11  0.597  0.195  0.391- 136 2.13 148 2.18 123 2.18 156 2.45 154 2.47
  12  0.903  0.805  0.611- 137 2.14 149 2.16 122 2.16 155 2.46 157 2.47
  13  0.363  0.002  0.383-  53 1.09
  14  0.135  0.997  0.613-  54 1.09
  15  0.116  0.383  0.495-  55 1.09
  16  0.384  0.616  0.502-  56 1.09
  17  0.180  0.116  0.121-  57 1.09
  18  0.327  0.886  0.882-  58 1.09
  19  0.385  0.005  0.118-  59 1.09
  20  0.117  0.998  0.883-  60 1.09
  21  0.323  0.378  0.384-  62 1.09
  22  0.173  0.619  0.614-  61 1.09
  23  0.137  0.117  0.497-  63 1.09
  24  0.366  0.887  0.503-  64 1.09
  25  0.866  0.004  0.387-  89 1.09
  26  0.635  0.995  0.614-  90 1.09
  27  0.610  0.379  0.492-  91 1.09
  28  0.887  0.618  0.505-  92 1.09
  29  0.672  0.113  0.118-  93 1.09
  30  0.831  0.891  0.886-  94 1.09
  31  0.891  0.010  0.121-  95 1.09
  32  0.614  0.995  0.882-  96 1.09
  33  0.829  0.382  0.387-  98 1.09
  34  0.671  0.614  0.609-  97 1.09
  35  0.635  0.113  0.496-  99 1.09
  36  0.866  0.886  0.505- 100 1.09
  37  0.130  0.278  0.244- 113 1.10
  38  0.019  0.249  0.229- 113 1.10
  39  0.060  0.308  0.204- 113 1.10
  40  0.067  0.335  0.292- 113 1.10
  41  0.281  0.074  0.392- 120 1.37  53 1.40  51 1.42
  42  0.218  0.927  0.605- 121 1.37  54 1.41  52 1.42
  43  0.006  0.680  0.575- 122 1.37  92 1.40  49 1.42
  44  0.491  0.317  0.425- 123 1.37  91 1.40  50 1.42
  45  0.093  0.106  0.183- 124 1.37  57 1.41  47 1.42
  46  0.415  0.894  0.820- 125 1.37  58 1.40  48 1.42
  47  0.011  0.077  0.182- 144 1.36  95 1.40  45 1.42
  48  0.495  0.925  0.820- 145 1.37  96 1.40  46 1.42
  49  0.086  0.680  0.606- 129 1.37  61 1.40  43 1.42
  50  0.410  0.316  0.395- 128 1.37  62 1.41  44 1.42
  51  0.219  0.107  0.425- 130 1.37  63 1.41  41 1.42
  52  0.283  0.896  0.574- 131 1.37  64 1.41  42 1.42
  53  0.314  0.027  0.406-  13 1.09  65 1.38  41 1.40
  54  0.185  0.973  0.591-  14 1.09  66 1.38  42 1.41
  55  0.054  0.381  0.471-  15 1.09  67 1.38  80 1.40
  56  0.447  0.617  0.525-  16 1.09  68 1.38  79 1.41
  57  0.118  0.093  0.122-  17 1.09  69 1.39  45 1.41
  58  0.389  0.909  0.881-  18 1.09  70 1.38  46 1.40
  59  0.447  0.028  0.119-  19 1.09  71 1.38  83 1.40
  60  0.055  0.975  0.883-  20 1.09  72 1.38  84 1.41
  61  0.112  0.620  0.591-  22 1.09  73 1.38  49 1.40
  62  0.384  0.377  0.407-  21 1.09  74 1.39  50 1.41
  63  0.186  0.093  0.472-  23 1.09  75 1.38  51 1.41
  64  0.316  0.910  0.527-  24 1.09  76 1.38  52 1.41
  65  0.282  0.015  0.453- 163 1.38  53 1.38  75 1.43
  66  0.218  0.987  0.545- 162 1.38  54 1.38  76 1.43
  67  0.027  0.440  0.485- 164 1.38  55 1.38 110 1.43
  68  0.472  0.557  0.511-  56 1.38 165 1.38 109 1.43
  69  0.061  0.049  0.063- 166 1.38  57 1.39 107 1.43
  70  0.444  0.954  0.940- 167 1.38  58 1.38 108 1.43
  71  0.474  0.015  0.060- 167 1.38  59 1.38 105 1.43
  72  0.029  0.989  0.942-  60 1.38 166 1.38 106 1.43
  73  0.056  0.560  0.546- 164 1.38  61 1.38 104 1.43
  74  0.441  0.437  0.452- 165 1.38  62 1.39 103 1.43
  75  0.218  0.047  0.485- 162 1.38  63 1.38  65 1.43
  76  0.282  0.955  0.513- 163 1.38  64 1.38  66 1.43
  77  0.783  0.074  0.395- 138 1.37  89 1.40  87 1.42
  78  0.718  0.925  0.606- 139 1.37  90 1.40  88 1.42
  79  0.504  0.677  0.572- 140 1.37  56 1.41  85 1.42
  80  0.997  0.320  0.425- 141 1.37  55 1.40  86 1.42
  81  0.584  0.105  0.180- 142 1.37  93 1.40  83 1.42
  82  0.918  0.898  0.823- 143 1.37  94 1.40  84 1.42
  83  0.504  0.074  0.180- 126 1.37  59 1.40  81 1.42
  84  0.998  0.928  0.822- 127 1.37  60 1.41  82 1.42
  85  0.584  0.677  0.602- 147 1.37  97 1.40  79 1.42
  86  0.917  0.320  0.394- 146 1.37  98 1.40  80 1.42
  87  0.718  0.105  0.426- 148 1.37  99 1.40  77 1.42
  88  0.783  0.894  0.575- 149 1.37 100 1.40  78 1.42
  89  0.816  0.028  0.409-  25 1.09 101 1.38  77 1.40
  90  0.685  0.972  0.592-  26 1.09 102 1.38  78 1.40
  91  0.548  0.378  0.469-  27 1.09 103 1.38  44 1.40
  92  0.949  0.619  0.528-  28 1.09 104 1.38  43 1.40
  93  0.611  0.091  0.119-  29 1.09 105 1.38  81 1.40
  94  0.892  0.913  0.884-  30 1.09 106 1.38  82 1.40
  95  0.954  0.032  0.122-  31 1.09 107 1.38  47 1.40
  96  0.552  0.971  0.881-  32 1.09 108 1.38  48 1.40
  97  0.609  0.616  0.587-  34 1.09 109 1.38  85 1.40
  98  0.890  0.381  0.409-  33 1.09 110 1.38  86 1.40
  99  0.685  0.090  0.472-  35 1.09 111 1.38  87 1.40
 100  0.816  0.908  0.529-  36 1.09 112 1.38  88 1.40
 101  0.783  0.014  0.455- 169 1.38  89 1.38 111 1.43
 102  0.718  0.985  0.546- 168 1.38  90 1.38 112 1.43
 103  0.522  0.437  0.483- 170 1.38  91 1.38  74 1.43
 104  0.976  0.560  0.515- 171 1.38  92 1.38  73 1.43
 105  0.555  0.045  0.060- 172 1.38  93 1.38  71 1.43
 106  0.949  0.959  0.943- 173 1.38  94 1.38  72 1.43
 107  0.980  0.019  0.063- 173 1.38  95 1.38  69 1.43
 108  0.525  0.985  0.940- 172 1.38  96 1.38  70 1.43
 109  0.553  0.557  0.542- 170 1.38  97 1.38  68 1.43
 110  0.946  0.440  0.454- 171 1.38  98 1.38  67 1.43
 111  0.718  0.045  0.486- 168 1.38  99 1.38 101 1.43
 112  0.783  0.954  0.515- 169 1.38 100 1.38 102 1.43
 113  0.069  0.293  0.242-  39 1.10  40 1.10  37 1.10  38 1.10
 114  0.250  0.143  0.357- 120 1.34 130 1.34   1 2.26
 115  0.251  0.859  0.641- 131 1.34 121 1.34   2 2.14
 116  0.425  0.213  0.362- 128 1.33 123 1.33   3 2.11
 117  0.071  0.784  0.642- 129 1.34 122 1.34   4 2.14
 118  0.078  0.139  0.286- 124 1.33 144 1.33   5 2.11
 119  0.430  0.858  0.716- 125 1.34 145 1.34   6 2.14
 120  0.299  0.098  0.350- 114 1.34  41 1.37   3 2.14
 121  0.201  0.903  0.647- 115 1.34  42 1.37   4 2.17
 122  1.000  0.746  0.599- 117 1.34  43 1.37  12 2.16
 123  0.497  0.251  0.403- 116 1.33  44 1.37  11 2.18
 124  0.132  0.145  0.250- 118 1.33  45 1.37   1 2.06
 125  0.376  0.852  0.754- 119 1.34  46 1.37   2 2.16
 126  0.498  0.098  0.246- 136 1.34  83 1.37   3 2.16
 127  0.003  0.904  0.756- 137 1.34  84 1.37   4 2.17
 128  0.371  0.249  0.356- 116 1.33  50 1.37   1 2.06
 129  0.124  0.746  0.648- 117 1.34  49 1.37   2 2.16
 130  0.202  0.150  0.401- 114 1.34  51 1.37   5 2.14
 131  0.301  0.853  0.598- 115 1.34  52 1.37   6 2.18
 132  0.751  0.141  0.358- 138 1.34 148 1.34   7 2.13
 133  0.751  0.858  0.643- 149 1.34 139 1.34   8 2.14
 134  0.931  0.216  0.358- 146 1.34 141 1.34   9 2.13
 135  0.570  0.781  0.639- 147 1.34 140 1.34  10 2.14
 136  0.570  0.141  0.284- 142 1.34 126 1.34  11 2.13
 137  0.931  0.860  0.719- 143 1.34 127 1.34  12 2.14
 138  0.801  0.098  0.353- 132 1.34  77 1.37   9 2.19
 139  0.701  0.901  0.648- 133 1.34  78 1.37  10 2.16
 140  0.498  0.744  0.596- 135 1.34  79 1.37   6 2.18
 141  0.003  0.254  0.401- 134 1.34  80 1.37   5 2.16
 142  0.623  0.147  0.246- 136 1.34  81 1.37   7 2.18
 143  0.878  0.855  0.757- 137 1.34  82 1.37   8 2.21
 144  0.004  0.099  0.248- 118 1.33  47 1.36   9 2.18
 145  0.501  0.901  0.754- 119 1.34  48 1.37  10 2.16
 146  0.878  0.254  0.352- 134 1.34  86 1.37   7 2.18
 147  0.623  0.743  0.645- 135 1.34  85 1.37   8 2.21
 148  0.700  0.147  0.402- 132 1.34  87 1.37  11 2.18
 149  0.801  0.852  0.599- 133 1.34  88 1.37  12 2.16
 150  0.200  0.279  0.387-   1 2.31   5 2.48
 151  0.303  0.714  0.606-   6 2.45   2 2.46
 152  0.303  0.112  0.220-   1 2.31   3 2.48
 153  0.198  0.894  0.786-   4 2.45   2 2.46
 154  0.501  0.104  0.392-   3 2.42  11 2.47
 155  0.000  0.894  0.608-   4 2.45  12 2.46
 156  0.696  0.285  0.393-  11 2.45   7 2.46
 157  0.806  0.714  0.611-   8 2.44  12 2.47
 158  0.805  0.107  0.215-   9 2.45   7 2.46
 159  0.695  0.889  0.786-   8 2.44  10 2.47
 160  0.000  0.107  0.394-   5 2.43   9 2.46
 161  0.501  0.892  0.607-   6 2.45  10 2.46
 162  0.186  0.032  0.531-  66 1.38  75 1.38
 163  0.314  0.969  0.467-  76 1.38  65 1.38
 164  0.082  0.500  0.531-  67 1.38  73 1.38
 165  0.417  0.497  0.466-  74 1.38  68 1.38
 166  0.085  0.034  0.002-  69 1.38  72 1.38
 167  0.419  0.969  1.000-  71 1.38  70 1.38
 168  0.686  0.030  0.531- 111 1.38 102 1.38
 169  0.815  0.968  0.469- 101 1.38 112 1.38
 170  0.577  0.497  0.527- 103 1.38 109 1.38
 171  0.921  0.500  0.469- 110 1.38 104 1.38
 172  0.580  0.031  0.000- 105 1.38 108 1.38
 173  0.924  0.974  0.003- 107 1.38 106 1.38
 174  0.253  0.242  0.257-   1 1.67
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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
  0.030397  0.003684  0.006309      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    500
   number of dos      NEDOS =    301   number of ions     NIONS =    174
   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  28  73  36  12  13
 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 =     818.0000    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 =  0.50E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.59       287.41
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.785308  1.484017  8.390829  0.616709
  Thomas-Fermi vector in A             =   1.889617
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           91
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     7410.68
      direct lattice vectors                 reciprocal lattice vectors
    16.449200000  0.000000000  0.000000000     0.060793230  0.007367125  0.012617911
    -2.762449631 22.795628655  0.000000000     0.000000000  0.043868060  0.025332144
    -2.718963867-11.412610457 19.763391332     0.000000000  0.000000000  0.050598603

  length of vectors
    16.449200000 22.962400000 22.983300000     0.062524419  0.050656926  0.050598603


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7410.68
      direct lattice vectors                 reciprocal lattice vectors
    16.449200000  0.000000000  0.000000000     0.060793230  0.007367125  0.012617911
    -2.762449631 22.795628655  0.000000000     0.000000000  0.043868060  0.025332144
    -2.718963867-11.412610457 19.763391332     0.000000000  0.000000000  0.050598603

  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
   0.03039662  0.00368356  0.00630896       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) 
   0.25148214  0.20006402  0.29932110
   0.25044439  0.80505301  0.69522127
   0.40333504  0.10595056  0.30555232
   0.09887125  0.89237725  0.69623425
   0.09808657  0.19457883  0.39290018
   0.40226425  0.80405183  0.60805607
   0.75055736  0.19521543  0.30458487
   0.75042920  0.80361751  0.69644070
   0.90409174  0.10849962  0.30429646
   0.59768104  0.88917473  0.69487669
   0.59713340  0.19474999  0.39136957
   0.90335227  0.80539003  0.61091388
   0.36283737  0.00248946  0.38289127
   0.13518794  0.99708587  0.61348884
   0.11605047  0.38253015  0.49457706
   0.38446551  0.61582659  0.50191183
   0.17968102  0.11576321  0.12145031
   0.32705827  0.88634609  0.88175150
   0.38494912  0.00468663  0.11754056
   0.11700529  0.99761948  0.88322240
   0.32296757  0.37760106  0.38394929
   0.17348725  0.61850092  0.61378484
   0.13701850  0.11662769  0.49677253
   0.36568930  0.88706623  0.50335744
   0.86631227  0.00376296  0.38673879
   0.63502679  0.99549336  0.61429740
   0.61008021  0.37896747  0.49249746
   0.88723417  0.61791794  0.50460216
   0.67217178  0.11296156  0.11809916
   0.83067704  0.89117868  0.88603113
   0.89111460  0.00958180  0.12072726
   0.61388073  0.99517996  0.88230758
   0.82889431  0.38185833  0.38670387
   0.67052888  0.61432106  0.60935443
   0.63461553  0.11282897  0.49570845
   0.86616574  0.88590504  0.50483036
   0.13023505  0.27837422  0.24447828
   0.01941405  0.24922493  0.22893439
   0.05950469  0.30810065  0.20411527
   0.06661321  0.33477173  0.29195091
   0.28122241  0.07424511  0.39249337
   0.21845778  0.92680824  0.60518814
   0.00565284  0.68019621  0.57475460
   0.49052195  0.31696367  0.42478590
   0.09263127  0.10608094  0.18297669
   0.41520822  0.89408140  0.81999186
   0.01125665  0.07653540  0.18239582
   0.49531950  0.92514364  0.82010166
   0.08559518  0.68029682  0.60589500
   0.40959590  0.31622247  0.39450921
   0.21887868  0.10696813  0.42508292
   0.28272937  0.89554705  0.57392022
   0.31379616  0.02731664  0.40623747
   0.18515172  0.97316538  0.59086013
   0.05388864  0.38092165  0.47082203
   0.44652837  0.61675486  0.52521856
   0.11834186  0.09272211  0.12225938
   0.38862855  0.90860717  0.88053663
   0.44717121  0.02845120  0.11912024
   0.05488885  0.97459054  0.88264153
   0.11204554  0.61970808  0.59143746
   0.38398019  0.37690712  0.40747511
   0.18614374  0.09330238  0.47205208
   0.31573001  0.90965573  0.52732144
   0.28169230  0.01452441  0.45281955
   0.21807038  0.98675393  0.54504411
   0.02712649  0.44024859  0.48503568
   0.47228219  0.55700238  0.51091636
   0.06118551  0.04866479  0.06276605
   0.44438936  0.95436014  0.93990498
   0.47377497  0.01458553  0.05983437
   0.02934661  0.98917908  0.94248804
   0.05632735  0.56028274  0.54562953
   0.44082850  0.43656796  0.45176002
   0.21827010  0.04684928  0.48508173
   0.28239384  0.95511907  0.51342150
   0.78283895  0.07384181  0.39470554
   0.71847051  0.92538878  0.60625121
   0.50350342  0.67737040  0.57154007
   0.99738669  0.32017311  0.42472468
   0.58413240  0.10516452  0.17990637
   0.91752556  0.89764142  0.82285473
   0.50378766  0.07440694  0.17979961
   0.99760736  0.92827148  0.82231686
   0.58352674  0.67705452  0.60229896
   0.91701365  0.32004287  0.39417172
   0.71821985  0.10478926  0.42566834
   0.78273817  0.89413911  0.57501771
   0.81613419  0.02754061  0.40909882
   0.68514371  0.97167597  0.59186148
   0.54771537  0.37765579  0.46941944
   0.94931198  0.61942473  0.52836782
   0.61056334  0.09079246  0.11935755
   0.89205698  0.91293586  0.88395963
   0.95377882  0.03214829  0.12191430
   0.55168043  0.97148976  0.88080986
   0.60917663  0.61604867  0.58733948
   0.89049768  0.38062682  0.40877043
   0.68483649  0.09047648  0.47199440
   0.81602456  0.90835287  0.52859551
   0.78288985  0.01379315  0.45469119
   0.71817897  0.98520944  0.54607126
   0.52162420  0.43685290  0.48250980
   0.97587430  0.56013459  0.51455187
   0.55453342  0.04545533  0.05997250
   0.94868678  0.95869206  0.94286652
   0.98005982  0.01850120  0.06271191
   0.52498297  0.98537570  0.94004160
   0.55278640  0.55688512  0.54171624
   0.94641463  0.44008909  0.45424643
   0.71805600  0.04497484  0.48585639
   0.78287153  0.95393191  0.51481802
   0.06906537  0.29258302  0.24232177
   0.25040388  0.14274513  0.35656127
   0.25072734  0.85942909  0.64149972
   0.42452718  0.21279664  0.36169754
   0.07140324  0.78402602  0.64228653
   0.07753343  0.13914177  0.28631523
   0.42963289  0.85764277  0.71637300
   0.29864795  0.09789088  0.34995360
   0.20068081  0.90293340  0.64744910
   0.99965405  0.74634806  0.59882385
   0.49726706  0.25129058  0.40265255
   0.13191478  0.14474322  0.24971524
   0.37642456  0.85188135  0.75387669
   0.49787111  0.09818036  0.24584849
   0.00294809  0.90368510  0.75601195
   0.37052164  0.24936448  0.35559788
   0.12442478  0.74646598  0.64809373
   0.20190264  0.14953162  0.40132687
   0.30068349  0.85342993  0.59792471
   0.75056470  0.14115811  0.35835955
   0.75062077  0.85796260  0.64255824
   0.93112399  0.21635923  0.35791327
   0.57007582  0.78096301  0.63942012
   0.57005982  0.14122333  0.28350347
   0.93079632  0.86033820  0.71895910
   0.80092405  0.09793104  0.35267125
   0.70061512  0.90146419  0.64846715
   0.49801999  0.74373000  0.59604092
   0.00335976  0.25406881  0.40080824
   0.62328912  0.14688866  0.24599624
   0.87796922  0.85508260  0.75692019
   0.00446760  0.09877412  0.24798780
   0.50144174  0.90106381  0.75402697
   0.87785536  0.25388097  0.35246329
   0.62292362  0.74311202  0.64478812
   0.70017991  0.14681242  0.40160061
   0.80060631  0.85200908  0.59902270
   0.19978393  0.27932724  0.38668718
   0.30273163  0.71428967  0.60589399
   0.30269050  0.11209172  0.22044749
   0.19801223  0.89405584  0.78590915
   0.50075669  0.10390536  0.39208453
   0.00033263  0.89404060  0.60836016
   0.69568628  0.28473816  0.39296140
   0.80613394  0.71441303  0.61055918
   0.80520697  0.10677358  0.21480018
   0.69460310  0.88923951  0.78564705
   0.00037310  0.10698437  0.39398400
   0.50086418  0.89235044  0.60681640
   0.18629771  0.03244196  0.53070548
   0.31372282  0.96902462  0.46733528
   0.08155436  0.50029797  0.53063818
   0.41716941  0.49690261  0.46551727
   0.08480343  0.03448846  0.00235233
   0.41908527  0.96937597  0.99984965
   0.68596698  0.03045948  0.53128888
   0.81494384  0.96843935  0.46933291
   0.57739791  0.49671194  0.52650276
   0.92119145  0.49998863  0.46922615
   0.57964030  0.03076516  0.00011840
   0.92410026  0.97441465  0.00309259
   0.25320127  0.24224109  0.25717499
 
 position of ions in cartesian coordinates  (Angst):
   2.77017000  1.14455000  5.91560000
   0.00541000 10.41740000 13.73993000
   5.51107000 -1.07194000  6.03875000
  -2.73183000 12.39645000 13.75995000
   0.00765000 -0.04847000  7.76504000
   2.74249000 11.38936000 12.01725000
  10.97864000  0.97395000  6.01963000
   8.23041000 10.37076000 13.76403000
  13.74449000 -0.99950000  6.01393000
   5.48573000 12.33894000 13.73312000
   8.22026000 -0.02710000  7.73479000
  10.97352000 11.38725000 12.07373000
   4.92044000 -4.31304000  7.56723000
  -2.19872000 15.72769000 12.12462000
  -0.49252000  3.07560000  9.77452000
   3.25828000  8.31003000  9.91948000
   2.30560000  1.25283000  2.40027000
   0.53391000 10.14173000 17.42640000
   5.99957000 -1.23461000  2.32300000
  -3.23268000 12.66149000 17.45547000
   3.22551000  4.22579000  7.58814000
  -0.52371000  7.09423000 12.13047000
   0.58096000 -3.01087000  9.81791000
   2.19621000 14.47661000  9.94805000
  13.18822000 -4.32792000  7.64327000
   6.02543000 15.68216000 12.14060000
   7.64937000  3.01812000  9.73342000
  11.51533000  8.32700000  9.97265000
  10.42353000  1.22721000  2.33404000
   8.79305000 10.20305000 17.51098000
  14.30340000 -1.15939000  2.38598000
   4.94975000 12.61632000 17.43739000
  11.52835000  4.29140000  7.64258000
   7.67582000  7.04951000 12.04291000
   8.77942000 -3.08532000  9.79688000
  10.42785000 14.43333000  9.97716000
   0.70854000  3.55558000  4.83172000
  -0.99159000  3.06850000  4.52452000
  -0.42729000  4.69386000  4.03401000
  -0.62286000  4.29941000  5.76994000
   3.35361000 -2.78691000  7.75700000
  -0.61229000 14.22040000 11.96057000
  -3.34876000  8.94605000 11.35910000
   6.03812000  2.37747000  8.39521000
   0.73316000  0.32994000  3.61624000
   2.13046000 11.02290000 16.20582000
  -0.52219000 -0.33694000  3.60476000
   3.36212000 11.72973000 16.20799000
  -2.11872000  8.59295000 11.97454000
   4.79132000  2.70611000  7.79684000
   2.14910000 -2.41290000  8.40108000
   0.61630000 13.86463000 11.34261000
   3.98169000 -4.01353000  8.02863000
  -1.24925000 15.44066000 11.67740000
  -1.44600000  3.31004000  9.30504000
   4.21323000  8.06520000 10.38010000
   1.35807000  0.71836000  2.41626000
   1.48850000 10.66305000 17.40239000
   6.95313000 -0.71091000  2.35422000
  -4.18925000 12.14316000 17.44399000
  -1.47695000  7.37679000 11.68881000
   4.16707000  3.94148000  8.05309000
   1.52068000 -3.26046000  9.32935000
   1.24686000 14.71806000 10.42166000
   3.36229000 -4.83676000  8.94925000
  -0.62073000 16.27330000 10.77192000
  -2.08875000  4.50022000  9.58595000
   4.84081000  6.86633000 10.09744000
   0.70136000  0.39302000  1.24047000
   2.11791000 11.02847000 18.57571000
   7.59024000 -0.35038000  1.18253000
  -4.81242000 11.79271000 18.62676000
  -2.10476000  6.54494000 10.78349000
   4.81696000  4.79608000  8.92831000
   2.14203000 -4.46809000  9.58686000
   0.61071000 15.91306000 10.14695000
  11.59990000 -2.82135000  7.80072000
   7.61355000 14.17591000 11.98158000
   4.85703000  8.91832000 11.29557000
  14.36694000  2.45133000  8.39400000
   8.82884000  0.34409000  3.55556000
  10.37556000 11.07138000 16.26240000
   7.59249000 -0.35583000  3.55345000
  11.60969000 11.77575000 16.25177000
   6.09059000  8.56008000 11.90347000
  13.12830000  2.79705000  7.79017000
  10.36729000 -2.46925000  8.41265000
   8.84195000 13.82001000 11.36430000
  12.23635000 -4.04108000  8.08518000
   6.97661000 15.39528000 11.69719000
   6.68989000  3.25160000  9.27732000
  12.46768000  8.09012000 10.44234000
   9.46794000  0.70749000  2.35891000
   9.74823000 10.72266000 17.47004000
  15.26861000 -0.65852000  2.40944000
   3.99612000 12.09338000 17.40779000
   6.72171000  7.34014000 11.60782000
  12.48508000  4.01149000  8.07869000
   9.73174000 -3.32422000  9.32821000
   9.47644000 14.67382000 10.44684000
  11.60352000 -4.87479000  8.98624000
   7.60713000 16.22637000 10.79222000
   6.06159000  4.45164000  9.53603000
  13.10596000  6.89624000 10.16929000
   8.83300000  0.35174000  1.18526000
  10.39318000 11.09342000 18.63424000
  15.89958000 -0.29396000  1.23940000
   3.35756000 11.73393000 18.57841000
   6.08162000  6.51215000 10.70615000
  13.11696000  4.84797000  8.97745000
  10.36618000 -4.51966000  9.60217000
   8.84265000 15.87006000 10.17455000
  -0.33104000  3.90409000  4.78910000
   2.75514000 -0.81533000  7.04686000
   0.00592000 12.27004000 12.67821000
   5.41185000  0.72292000  7.14837000
  -2.73766000 10.54220000 12.69376000
   0.11251000 -0.09578000  5.65856000
   2.75013000 11.37482000 14.15796000
   3.69059000 -1.76240000  6.91627000
  -0.95366000 13.19385000 12.79579000
  12.75358000 10.17933000 11.83479000
   6.39067000  1.13301000  7.95778000
   1.09108000  0.44961000  4.93522000
   1.78884000 10.81547000 14.89916000
   7.24991000 -0.56769000  4.85880000
  -4.50346000 11.97200000 14.94136000
   4.43907000  1.62612000  7.02782000
  -1.77753000  9.61972000 12.80853000
   1.81687000 -1.17152000  7.93158000
   0.96271000 12.63059000 11.81702000
  10.98188000 -0.87203000  7.08240000
   8.22994000 12.22453000 12.69913000
  13.74541000  0.84732000  7.07358000
   5.48136000 10.50509000 12.63711000
   8.21607000 -0.01624000  5.60299000
  10.97939000 11.40675000 14.20907000
  11.94513000 -1.79250000  6.96998000
   7.27115000 13.14874000 12.81591000
   4.51690000 10.15141000 11.77979000
  -1.73637000  1.21739000  7.92133000
   9.17798000  0.54096000  4.86172000
  10.02173000 10.85371000 14.95931000
  -0.87364000 -0.57857000  4.90108000
   3.70900000 11.93490000 14.90213000
  12.78035000  1.76485000  6.96587000
   6.44063000  9.58099000 12.74320000
  10.01990000 -1.23663000  7.93699000
   9.18698000 12.58567000 11.83872000
   1.46327000  1.95433000  7.64225000
   1.35910000  9.36785000 11.97452000
   4.06998000  0.03932000  4.35679000
  -1.34950000 11.41129000 15.53223000
   6.88395000 -2.10612000  7.74892000
  -4.11838000 13.43724000 12.02326000
   9.58846000  2.00607000  7.76625000
   9.62664000  9.31742000 12.06672000
  12.36602000 -0.01746000  4.24518000
   6.83304000 11.30449000 15.52705000
  -1.36063000 -2.05761000  7.78646000
   4.12383000 13.41633000 11.99275000
   1.53186000 -5.31720000 10.48854000
   1.21294000 16.75601000  9.23613000
  -1.48333000  5.34864000 10.48721000
   4.22371000  6.01444000  9.20020000
   1.29328000  0.75934000  0.04649000
   1.49721000 10.68664000 19.76042000
   9.75491000 -5.36905000 10.50007000
   9.45381000 16.71987000  9.27561000
   6.69405000  5.31409000 10.40548000
  12.49586000  6.04246000  9.27350000
   9.44931000  0.69996000  0.00234000
  12.50053000 22.17710000  0.06112000
   2.79653000  2.58700000  5.08265000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  199571
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:  199486

 maximum and minimum number of plane-waves per node :     19978    19938

 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   416335. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      90059. kBytes
   fftplans  :      25042. kBytes
   grid      :      77523. kBytes
   one-center:        559. kBytes
   wavefun   :     193152. kBytes
 
     INWAV:  cpu time   26.8366: real time   26.9214
 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          800 (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    0.0103: real time    0.0103


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


    POTLOK:  cpu time    1.4711: real time    1.4741
    SETDIJ:  cpu time    0.0371: real time    0.0373
    TRIAL :  cpu time   46.4804: real time   46.6501
    CORREC:  cpu time   13.7391: real time   13.7949
    CHARGE:  cpu time    3.4252: real time    3.4343
    --------------------------------------------
      LOOP:  cpu time   65.2310: real time   65.4699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284135E+04  (-0.1126801E-05)
 number of electron     818.0000014 magnetization       2.0000001
 augmentation part      100.2718835 magnetization       1.2709288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.70443987
  Ewald energy   TEWEN  =     96762.24928827
  -Hartree energ DENC   =   -144418.86617435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3257.63549119
  PAW double counting   =     83789.83335842   -84569.79130810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -12015.16729349
  atomic energy  EATOM  =     55455.26686159
  ---------------------------------------------------
  free energy    TOTEN  =     -1284.13533659 eV

  energy without entropy =    -1284.13533659  energy(sigma->0) =    -1284.13533659


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




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


    POTLOK:  cpu time    1.3684: real time    1.3713
    SETDIJ:  cpu time    0.0360: real time    0.0370
    TRIAL :  cpu time   46.7124: real time   46.8334
    CORREC:  cpu time   13.9006: real time   13.9359
    CHARGE:  cpu time    3.4167: real time    3.4255
    --------------------------------------------
      LOOP:  cpu time   65.4356: real time   65.6048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125940E-05  (-0.6965568E-06)
 number of electron     818.0000014 magnetization       2.0000001
 augmentation part      100.2719240 magnetization       1.2709348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.70443987
  Ewald energy   TEWEN  =     96762.24928827
  -Hartree energ DENC   =   -144418.86006312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3257.63559774
  PAW double counting   =     83789.82344041   -84569.78034606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -12015.17455642
  atomic energy  EATOM  =     55455.26686159
  ---------------------------------------------------
  free energy    TOTEN  =     -1284.13533772 eV

  energy without entropy =    -1284.13533772  energy(sigma->0) =    -1284.13533772


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




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


    POTLOK:  cpu time    1.3697: real time    1.3734
    SETDIJ:  cpu time    0.0355: real time    0.0358
    TRIAL :  cpu time   46.3159: real time   46.4647
    CORREC:  cpu time   13.8034: real time   13.8227
    CHARGE:  cpu time    3.4151: real time    3.4194
    --------------------------------------------
      LOOP:  cpu time   64.9407: real time   65.1170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7085473E-06  (-0.2827503E-06)
 number of electron     818.0000014 magnetization       2.0000001
 augmentation part      100.2719391 magnetization       1.2709409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.70443987
  Ewald energy   TEWEN  =     96762.24928827
  -Hartree energ DENC   =   -144418.86926518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3257.63588364
  PAW double counting   =     83789.83839990   -84569.79596098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -12015.16498555
  atomic energy  EATOM  =     55455.26686159
  ---------------------------------------------------
  free energy    TOTEN  =     -1284.13533842 eV

  energy without entropy =    -1284.13533842  energy(sigma->0) =    -1284.13533842


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


  average scaling for gradient   0.9850


 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 -78.2008       2 -77.2185       3 -77.3637       4 -77.2102       5 -77.3618
       6 -77.2117       7 -77.3131       8 -77.2028       9 -77.3197      10 -77.2359
      11 -77.3296      12 -77.2335      13 -40.9619      14 -40.9384      15 -41.0910
      16 -40.9172      17 -40.7390      18 -40.9782      19 -41.0885      20 -40.9159
      21 -40.7394      22 -40.9791      23 -40.9616      24 -40.9402      25 -41.0008
      26 -40.9694      27 -40.9661      28 -40.9789      29 -41.0133      30 -40.9263
      31 -40.9582      32 -40.9791      33 -41.0093      34 -40.9283      35 -41.0038
      36 -40.9704      37 -38.8862      38 -39.2411      39 -39.2029      40 -39.2129
      41 -58.2946      42 -58.3201      43 -58.3591      44 -58.3648      45 -58.3915
      46 -58.3585      47 -58.3560      48 -58.3605      49 -58.3565      50 -58.3976
      51 -58.2971      52 -58.3192      53 -57.6289      54 -57.6254      55 -57.7359
      56 -57.6224      57 -57.5866      58 -57.6698      59 -57.7377      60 -57.6187
      61 -57.6678      62 -57.5889      63 -57.6334      64 -57.6241      65 -59.2260
      66 -59.2423      67 -59.3388      68 -59.2355      69 -59.2339      70 -59.2899
      71 -59.3402      72 -59.2330      73 -59.2881      74 -59.2361      75 -59.2283
      76 -59.2415      77 -58.3854      78 -58.3579      79 -58.3122      80 -58.4352
      81 -58.4185      82 -58.3046      83 -58.4393      84 -58.3095      85 -58.3046
      86 -58.4124      87 -58.3865      88 -58.3574      89 -57.6839      90 -57.6614
      91 -57.6202      92 -57.6682      93 -57.7069      94 -57.6111      95 -57.6104
      96 -57.6697      97 -57.6136      98 -57.7026      99 -57.6839     100 -57.6611
     101 -59.3013     102 -59.2811     103 -59.2431     104 -59.2879     105 -59.3240
     106 -59.2303     107 -59.2350     108 -59.2895     109 -59.2329     110 -59.3201
     111 -59.3016     112 -59.2810     113 -55.5341     114 -73.6854     115 -73.7727
     116 -73.8689     117 -73.8077     118 -73.8621     119 -73.8086     120 -73.0332
     121 -73.0510     122 -73.0925     123 -73.1422     124 -73.3889     125 -73.0926
     126 -73.1965     127 -73.0370     128 -73.3987     129 -73.0922     130 -73.0337
     131 -73.0483     132 -73.8447     133 -73.8090     134 -73.8794     135 -73.7611
     136 -73.8835     137 -73.7605     138 -73.1202     139 -73.0970     140 -73.0336
     141 -73.1948     142 -73.1616     143 -73.0129     144 -73.1349     145 -73.0931
     146 -73.1584     147 -73.0133     148 -73.1265     149 -73.0973     150 -98.4249
     151 -98.0180     152 -98.4267     153 -98.0146     154 -98.1593     155 -98.0164
     156 -98.1137     157 -98.0405     158 -98.1171     159 -98.0417     160 -98.1553
     161 -98.0220     162 -80.6977     163 -80.6990     164 -80.7828     165 -80.6777
     166 -80.6761     167 -80.7827     168 -80.7593     169 -80.7583     170 -80.7140
     171 -80.7686     172 -80.7709     173 -80.7113     174 -77.1312
 
 
 
 E-fermi :  -2.6674     XC(G=0):  -3.0329     alpha+bet : -2.2835


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.9958      1.00000
      2     -52.9940      1.00000
      3     -52.9653      1.00000
      4     -52.8751      1.00000
      5     -52.8750      1.00000
      6     -52.8676      1.00000
      7     -52.8669      1.00000
      8     -52.8649      1.00000
      9     -52.8368      1.00000
     10     -52.8227      1.00000
     11     -52.8218      1.00000
     12     -52.7953      1.00000
     13     -52.7353      1.00000
     14     -52.7324      1.00000
     15     -52.7305      1.00000
     16     -52.6857      1.00000
     17     -52.6835      1.00000
     18     -52.6798      1.00000
     19     -50.2480      1.00000
     20     -50.2372      1.00000
     21     -50.0214      1.00000
     22     -48.3103      1.00000
     23     -48.3026      1.00000
     24     -48.2139      1.00000
     25     -48.2121      1.00000
     26     -48.2016      1.00000
     27     -48.1849      1.00000
     28     -48.1740      1.00000
     29     -48.1575      1.00000
     30     -48.1450      1.00000
     31     -48.0956      1.00000
     32     -48.0930      1.00000
     33     -48.0780      1.00000
     34     -48.0638      1.00000
     35     -48.0620      1.00000
     36     -48.0481      1.00000
     37     -26.7184      1.00000
     38     -26.7175      1.00000
     39     -26.7012      1.00000
     40     -26.6307      1.00000
     41     -26.6249      1.00000
     42     -26.6240      1.00000
     43     -26.0815      1.00000
     44     -26.0672      1.00000
     45     -26.0261      1.00000
     46     -26.0133      1.00000
     47     -25.9665      1.00000
     48     -25.9617      1.00000
     49     -25.9498      1.00000
     50     -25.9487      1.00000
     51     -25.8983      1.00000
     52     -25.8771      1.00000
     53     -25.8732      1.00000
     54     -25.8610      1.00000
     55     -25.8440      1.00000
     56     -25.8429      1.00000
     57     -25.8271      1.00000
     58     -25.7570      1.00000
     59     -25.7448      1.00000
     60     -25.7443      1.00000
     61     -20.9190      1.00000
     62     -20.8928      1.00000
     63     -20.8844      1.00000
     64     -20.8750      1.00000
     65     -20.8133      1.00000
     66     -20.8009      1.00000
     67     -20.7994      1.00000
     68     -20.7759      1.00000
     69     -20.7665      1.00000
     70     -20.7464      1.00000
     71     -20.7174      1.00000
     72     -20.7034      1.00000
     73     -20.6277      1.00000
     74     -20.6263      1.00000
     75     -20.6080      1.00000
     76     -20.5519      1.00000
     77     -20.5457      1.00000
     78     -20.5441      1.00000
     79     -19.9999      1.00000
     80     -19.9981      1.00000
     81     -19.9781      1.00000
     82     -19.9316      1.00000
     83     -19.9276      1.00000
     84     -19.9201      1.00000
     85     -18.9044      1.00000
     86     -18.4132      1.00000
     87     -18.4095      1.00000
     88     -18.3829      1.00000
     89     -18.3625      1.00000
     90     -18.3554      1.00000
     91     -18.3198      1.00000
     92     -18.1134      1.00000
     93     -18.1116      1.00000
     94     -18.0912      1.00000
     95     -18.0448      1.00000
     96     -18.0227      1.00000
     97     -18.0184      1.00000
     98     -18.0094      1.00000
     99     -17.9452      1.00000
    100     -17.7634      1.00000
    101     -17.7458      1.00000
    102     -17.7045      1.00000
    103     -17.6816      1.00000
    104     -17.6610      1.00000
    105     -17.6391      1.00000
    106     -17.6297      1.00000
    107     -17.5888      1.00000
    108     -17.5774      1.00000
    109     -17.5596      1.00000
    110     -17.4070      1.00000
    111     -17.3846      1.00000
    112     -17.3687      1.00000
    113     -17.3485      1.00000
    114     -17.3277      1.00000
    115     -17.3035      1.00000
    116     -17.1172      1.00000
    117     -17.1072      1.00000
    118     -17.0887      1.00000
    119     -17.0342      1.00000
    120     -17.0328      1.00000
    121     -17.0229      1.00000
    122     -15.2459      1.00000
    123     -15.2382      1.00000
    124     -15.2175      1.00000
    125     -15.1869      1.00000
    126     -15.1842      1.00000
    127     -15.1764      1.00000
    128     -15.1659      1.00000
    129     -15.1485      1.00000
    130     -15.1411      1.00000
    131     -15.1121      1.00000
    132     -15.1056      1.00000
    133     -15.0770      1.00000
    134     -14.9616      1.00000
    135     -14.9600      1.00000
    136     -14.9453      1.00000
    137     -14.8842      1.00000
    138     -14.8756      1.00000
    139     -14.8727      1.00000
    140     -14.5070      1.00000
    141     -13.7116      1.00000
    142     -13.7068      1.00000
    143     -13.6828      1.00000
    144     -13.6529      1.00000
    145     -13.6458      1.00000
    146     -13.5988      1.00000
    147     -13.5893      1.00000
    148     -13.5846      1.00000
    149     -13.5663      1.00000
    150     -13.5248      1.00000
    151     -13.5054      1.00000
    152     -13.4955      1.00000
    153     -13.2768      1.00000
    154     -13.2360      1.00000
    155     -13.2215      1.00000
    156     -13.2146      1.00000
    157     -13.1949      1.00000
    158     -13.1827      1.00000
    159     -12.7129      1.00000
    160     -12.7112      1.00000
    161     -12.6860      1.00000
    162     -12.6498      1.00000
    163     -12.6476      1.00000
    164     -12.5919      1.00000
    165     -12.4950      1.00000
    166     -12.4542      1.00000
    167     -12.4500      1.00000
    168     -12.4328      1.00000
    169     -12.4079      1.00000
    170     -12.3955      1.00000
    171     -11.9182      1.00000
    172     -11.8617      1.00000
    173     -11.8123      1.00000
    174     -11.7870      1.00000
    175     -11.7476      1.00000
    176     -11.7152      1.00000
    177     -10.9672      1.00000
    178     -10.8517      1.00000
    179     -10.7676      1.00000
    180     -10.7285      1.00000
    181     -10.6994      1.00000
    182     -10.6676      1.00000
    183     -10.5650      1.00000
    184     -10.5214      1.00000
    185     -10.5181      1.00000
    186     -10.5034      1.00000
    187     -10.5009      1.00000
    188     -10.4549      1.00000
    189     -10.4301      1.00000
    190     -10.3810      1.00000
    191     -10.3756      1.00000
    192     -10.3739      1.00000
    193     -10.3255      1.00000
    194     -10.2994      1.00000
    195     -10.2968      1.00000
    196     -10.2735      1.00000
    197     -10.2484      1.00000
    198     -10.2361      1.00000
    199     -10.2148      1.00000
    200     -10.1969      1.00000
    201     -10.1939      1.00000
    202     -10.1877      1.00000
    203     -10.1828      1.00000
    204     -10.1610      1.00000
    205     -10.1267      1.00000
    206     -10.0888      1.00000
    207     -10.0856      1.00000
    208     -10.0326      1.00000
    209      -9.9983      1.00000
    210      -9.9205      1.00000
    211      -9.9177      1.00000
    212      -9.8233      1.00000
    213      -9.7164      1.00000
    214      -9.7107      1.00000
    215      -9.6843      1.00000
    216      -9.6349      1.00000
    217      -9.6005      1.00000
    218      -9.5962      1.00000
    219      -9.5954      1.00000
    220      -9.5930      1.00000
    221      -9.5763      1.00000
    222      -9.5303      1.00000
    223      -9.4958      1.00000
    224      -9.4904      1.00000
    225      -9.4478      1.00000
    226      -9.3576      1.00000
    227      -9.3195      1.00000
    228      -9.3122      1.00000
    229      -9.2636      1.00000
    230      -9.2472      1.00000
    231      -9.0143      1.00000
    232      -9.0107      1.00000
    233      -8.9899      1.00000
    234      -8.9547      1.00000
    235      -8.9467      1.00000
    236      -8.9330      1.00000
    237      -8.7695      1.00000
    238      -8.7691      1.00000
    239      -8.7569      1.00000
    240      -8.6895      1.00000
    241      -8.6859      1.00000
    242      -8.6844      1.00000
    243      -8.6204      1.00000
    244      -8.6183      1.00000
    245      -8.6038      1.00000
    246      -8.5481      1.00000
    247      -8.5236      1.00000
    248      -8.5213      1.00000
    249      -8.3192      1.00000
    250      -8.3102      1.00000
    251      -8.2738      1.00000
    252      -8.1988      1.00000
    253      -8.1665      1.00000
    254      -8.1230      1.00000
    255      -8.0475      1.00000
    256      -8.0115      1.00000
    257      -7.9607      1.00000
    258      -7.9411      1.00000
    259      -7.9006      1.00000
    260      -7.8892      1.00000
    261      -7.8387      1.00000
    262      -7.8373      1.00000
    263      -7.8052      1.00000
    264      -7.7991      1.00000
    265      -7.7798      1.00000
    266      -7.7672      1.00000
    267      -7.7615      1.00000
    268      -7.7362      1.00000
    269      -7.7221      1.00000
    270      -7.7040      1.00000
    271      -7.6625      1.00000
    272      -7.5726      1.00000
    273      -7.5244      1.00000
    274      -7.4513      1.00000
    275      -7.3518      1.00000
    276      -7.3458      1.00000
    277      -7.3257      1.00000
    278      -7.2949      1.00000
    279      -7.2545      1.00000
    280      -7.2001      1.00000
    281      -7.1907      1.00000
    282      -7.1739      1.00000
    283      -7.1297      1.00000
    284      -7.1215      1.00000
    285      -7.1171      1.00000
    286      -7.0904      1.00000
    287      -7.0320      1.00000
    288      -7.0246      1.00000
    289      -7.0044      1.00000
    290      -6.9912      1.00000
    291      -6.9782      1.00000
    292      -6.9715      1.00000
    293      -6.9554      1.00000
    294      -6.9379      1.00000
    295      -6.9267      1.00000
    296      -6.9037      1.00000
    297      -6.8696      1.00000
    298      -6.8497      1.00000
    299      -6.8404      1.00000
    300      -6.8354      1.00000
    301      -6.8279      1.00000
    302      -6.7836      1.00000
    303      -6.7653      1.00000
    304      -6.7532      1.00000
    305      -6.7154      1.00000
    306      -6.7117      1.00000
    307      -6.6914      1.00000
    308      -6.6739      1.00000
    309      -6.6634      1.00000
    310      -6.6140      1.00000
    311      -6.5814      1.00000
    312      -6.5690      1.00000
    313      -6.5657      1.00000
    314      -6.5580      1.00000
    315      -6.5535      1.00000
    316      -6.5394      1.00000
    317      -6.5222      1.00000
    318      -6.5197      1.00000
    319      -6.4907      1.00000
    320      -6.4892      1.00000
    321      -6.4859      1.00000
    322      -6.4625      1.00000
    323      -6.4465      1.00000
    324      -6.4371      1.00000
    325      -6.4260      1.00000
    326      -6.4072      1.00000
    327      -6.3333      1.00000
    328      -6.3177      1.00000
    329      -6.3158      1.00000
    330      -6.2806      1.00000
    331      -6.2636      1.00000
    332      -6.2557      1.00000
    333      -6.2426      1.00000
    334      -6.2137      1.00000
    335      -6.1485      1.00000
    336      -6.1401      1.00000
    337      -6.1175      1.00000
    338      -6.0768      1.00000
    339      -6.0332      1.00000
    340      -5.9947      1.00000
    341      -5.9836      1.00000
    342      -5.8231      1.00000
    343      -5.7426      1.00000
    344      -5.7360      1.00000
    345      -5.7153      1.00000
    346      -5.6779      1.00000
    347      -5.6522      1.00000
    348      -5.6298      1.00000
    349      -5.5678      1.00000
    350      -5.5359      1.00000
    351      -5.5263      1.00000
    352      -5.5015      1.00000
    353      -5.4671      1.00000
    354      -5.4159      1.00000
    355      -5.3675      1.00000
    356      -5.3331      1.00000
    357      -5.3081      1.00000
    358      -5.2793      1.00000
    359      -5.1858      1.00000
    360      -5.0837      1.00000
    361      -4.9818      1.00000
    362      -4.9752      1.00000
    363      -4.9453      1.00000
    364      -4.9346      1.00000
    365      -4.9073      1.00000
    366      -4.8963      1.00000
    367      -4.8356      1.00000
    368      -4.8224      1.00000
    369      -4.8020      1.00000
    370      -4.7385      1.00000
    371      -4.7266      1.00000
    372      -4.7254      1.00000
    373      -4.7062      1.00000
    374      -4.7002      1.00000
    375      -4.6815      1.00000
    376      -4.6690      1.00000
    377      -4.6519      1.00000
    378      -4.6280      1.00000
    379      -4.6026      1.00000
    380      -4.5874      1.00000
    381      -4.5846      1.00000
    382      -4.5432      1.00000
    383      -4.4935      1.00000
    384      -4.4135      1.00000
    385      -4.3524      1.00000
    386      -4.1750      1.00000
    387      -4.0952      1.00000
    388      -4.0662      1.00000
    389      -4.0421      1.00000
    390      -4.0407      1.00000
    391      -3.9379      1.00000
    392      -3.9148      1.00000
    393      -3.8041      1.00000
    394      -3.7804      1.00000
    395      -3.7470      1.00000
    396      -3.7321      1.00000
    397      -3.7006      1.00000
    398      -3.6553      1.00000
    399      -3.6453      1.00000
    400      -3.6358      1.00000
    401      -3.6074      1.00000
    402      -3.5909      1.00000
    403      -3.5753      1.00000
    404      -3.5501      1.00000
    405      -3.0256      1.00000
    406      -2.9438      1.00000
    407      -2.9140      1.00000
    408      -2.8249      1.00000
    409      -2.8211      1.00000
    410      -2.8152      1.00000
    411      -2.1952      0.00000
    412      -1.4319      0.00000
    413      -1.3627      0.00000
    414      -1.3224      0.00000
    415      -1.3151      0.00000
    416      -1.2873      0.00000
    417      -1.2173      0.00000
    418      -1.0956      0.00000
    419      -1.0938      0.00000
    420      -1.0458      0.00000
    421      -1.0270      0.00000
    422      -1.0203      0.00000
    423      -0.9760      0.00000
    424      -0.9636      0.00000
    425      -0.9553      0.00000
    426      -0.9085      0.00000
    427      -0.8997      0.00000
    428      -0.8235      0.00000
    429      -0.8153      0.00000
    430      -0.6996      0.00000
    431      -0.6884      0.00000
    432      -0.6568      0.00000
    433      -0.6355      0.00000
    434      -0.5644      0.00000
    435      -0.5587      0.00000
    436      -0.4508      0.00000
    437      -0.4247      0.00000
    438      -0.3843      0.00000
    439      -0.3709      0.00000
    440      -0.3455      0.00000
    441      -0.3271      0.00000
    442      -0.3261      0.00000
    443      -0.3199      0.00000
    444      -0.2971      0.00000
    445      -0.2935      0.00000
    446      -0.2723      0.00000
    447       0.1781      0.00000
    448       0.2336      0.00000
    449       0.2588      0.00000
    450       0.2938      0.00000
    451       0.3134      0.00000
    452       0.4610      0.00000
    453       0.4752      0.00000
    454       0.4923      0.00000
    455       0.5016      0.00000
    456       0.5257      0.00000
    457       0.5439      0.00000
    458       0.6055      0.00000
    459       0.7596      0.00000
    460       0.7614      0.00000
    461       0.8094      0.00000
    462       0.8604      0.00000
    463       0.8616      0.00000
    464       0.8980      0.00000
    465       0.8997      0.00000
    466       0.9178      0.00000
    467       0.9775      0.00000
    468       1.0031      0.00000
    469       1.0315      0.00000
    470       1.0384      0.00000
    471       1.0726      0.00000
    472       1.0955      0.00000
    473       1.1695      0.00000
    474       1.1865      0.00000
    475       1.2919      0.00000
    476       1.2946      0.00000
    477       1.3166      0.00000
    478       1.3463      0.00000
    479       1.3575      0.00000
    480       1.3950      0.00000
    481       1.4250      0.00000
    482       1.4409      0.00000
    483       1.5732      0.00000
    484       1.6507      0.00000
    485       1.6609      0.00000
    486       1.6795      0.00000
    487       1.6986      0.00000
    488       1.7166      0.00000
    489       1.7246      0.00000
    490       1.7462      0.00000
    491       1.7582      0.00000
    492       1.7861      0.00000
    493       1.8780      0.00000
    494       1.9366      0.00000
    495       1.9494      0.00000
    496       1.9873      0.00000
    497       2.1003      0.00000
    498       2.1080      0.00000
    499       2.1456      0.00000
    500       2.1954      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.9958      1.00000
      2     -52.9940      1.00000
      3     -52.9653      1.00000
      4     -52.8751      1.00000
      5     -52.8750      1.00000
      6     -52.8676      1.00000
      7     -52.8669      1.00000
      8     -52.8649      1.00000
      9     -52.8368      1.00000
     10     -52.8227      1.00000
     11     -52.8218      1.00000
     12     -52.7953      1.00000
     13     -52.7353      1.00000
     14     -52.7324      1.00000
     15     -52.7305      1.00000
     16     -52.6857      1.00000
     17     -52.6835      1.00000
     18     -52.6798      1.00000
     19     -50.2480      1.00000
     20     -50.2372      1.00000
     21     -50.0214      1.00000
     22     -48.3103      1.00000
     23     -48.3026      1.00000
     24     -48.2139      1.00000
     25     -48.2121      1.00000
     26     -48.2016      1.00000
     27     -48.1849      1.00000
     28     -48.1740      1.00000
     29     -48.1575      1.00000
     30     -48.1450      1.00000
     31     -48.0956      1.00000
     32     -48.0930      1.00000
     33     -48.0780      1.00000
     34     -48.0638      1.00000
     35     -48.0620      1.00000
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    447       0.1877      0.00000
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    456       0.5181      0.00000
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    498       2.1061      0.00000
    499       2.1597      0.00000
    500       2.2077      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.9780      1.00000
      2     -52.9701      1.00000
      3     -52.8830      1.00000
      4     -52.8804      1.00000
      5     -52.8669      1.00000
      6     -52.8500      1.00000
      7     -52.8404      1.00000
      8     -52.8067      1.00000
      9     -52.7972      1.00000
     10     -52.7618      1.00000
     11     -52.7587      1.00000
     12     -52.7461      1.00000
     13     -52.7403      1.00000
     14     -52.7158      1.00000
     15     -52.7106      1.00000
     16     -52.7081      1.00000
     17     -52.6915      1.00000
     18     -52.2622      1.00000
     19     -48.3487      1.00000
     20     -48.3464      1.00000
     21     -48.2922      1.00000
     22     -48.2364      1.00000
     23     -48.2331      1.00000
     24     -48.2093      1.00000
     25     -48.2066      1.00000
     26     -48.1956      1.00000
     27     -48.1951      1.00000
     28     -48.1901      1.00000
     29     -48.1632      1.00000
     30     -48.1374      1.00000
     31     -48.0664      1.00000
     32     -48.0654      1.00000
     33     -48.0531      1.00000
     34     -48.0342      1.00000
     35     -48.0337      1.00000
     36     -48.0141      1.00000
     37     -26.7187      1.00000
     38     -26.7179      1.00000
     39     -26.6974      1.00000
     40     -26.6330      1.00000
     41     -26.6250      1.00000
     42     -26.6242      1.00000
     43     -26.0700      1.00000
     44     -26.0562      1.00000
     45     -26.0207      1.00000
     46     -26.0062      1.00000
     47     -25.9735      1.00000
     48     -25.9663      1.00000
     49     -25.9580      1.00000
     50     -25.9575      1.00000
     51     -25.8925      1.00000
     52     -25.8705      1.00000
     53     -25.8672      1.00000
     54     -25.8443      1.00000
     55     -25.8433      1.00000
     56     -25.8240      1.00000
     57     -25.8233      1.00000
     58     -25.7593      1.00000
     59     -25.7450      1.00000
     60     -25.7445      1.00000
     61     -20.9203      1.00000
     62     -20.8801      1.00000
     63     -20.8748      1.00000
     64     -20.8637      1.00000
     65     -20.8269      1.00000
     66     -20.8220      1.00000
     67     -20.8209      1.00000
     68     -20.7902      1.00000
     69     -20.7485      1.00000
     70     -20.7261      1.00000
     71     -20.7016      1.00000
     72     -20.6659      1.00000
     73     -20.6279      1.00000
     74     -20.6265      1.00000
     75     -20.6061      1.00000
     76     -20.5504      1.00000
     77     -20.5447      1.00000
     78     -20.5431      1.00000
     79     -20.0002      1.00000
     80     -19.9984      1.00000
     81     -19.9769      1.00000
     82     -19.9286      1.00000
     83     -19.9251      1.00000
     84     -19.9203      1.00000
     85     -19.7585      1.00000
     86     -18.4132      1.00000
     87     -18.4102      1.00000
     88     -18.3801      1.00000
     89     -18.3560      1.00000
     90     -18.3493      1.00000
     91     -18.3173      1.00000
     92     -18.1131      1.00000
     93     -18.1113      1.00000
     94     -18.0917      1.00000
     95     -18.0372      1.00000
     96     -18.0210      1.00000
     97     -18.0179      1.00000
     98     -17.9830      1.00000
     99     -17.8978      1.00000
    100     -17.7631      1.00000
    101     -17.7436      1.00000
    102     -17.6942      1.00000
    103     -17.6800      1.00000
    104     -17.6632      1.00000
    105     -17.6354      1.00000
    106     -17.6306      1.00000
    107     -17.5867      1.00000
    108     -17.5801      1.00000
    109     -17.5600      1.00000
    110     -17.4067      1.00000
    111     -17.3847      1.00000
    112     -17.3657      1.00000
    113     -17.3436      1.00000
    114     -17.3238      1.00000
    115     -17.2974      1.00000
    116     -17.1171      1.00000
    117     -17.1072      1.00000
    118     -17.0896      1.00000
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    203     -10.1667      1.00000
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    205     -10.1218      1.00000
    206     -10.0949      1.00000
    207     -10.0493      1.00000
    208     -10.0219      1.00000
    209     -10.0031      1.00000
    210      -9.9733      1.00000
    211      -9.8603      1.00000
    212      -9.8211      1.00000
    213      -9.7128      1.00000
    214      -9.7122      1.00000
    215      -9.6835      1.00000
    216      -9.6342      1.00000
    217      -9.5980      1.00000
    218      -9.5973      1.00000
    219      -9.5941      1.00000
    220      -9.5931      1.00000
    221      -9.5755      1.00000
    222      -9.5315      1.00000
    223      -9.4945      1.00000
    224      -9.4901      1.00000
    225      -9.4248      1.00000
    226      -9.3916      1.00000
    227      -9.3133      1.00000
    228      -9.3052      1.00000
    229      -9.2453      1.00000
    230      -9.2257      1.00000
    231      -9.0147      1.00000
    232      -9.0109      1.00000
    233      -8.9912      1.00000
    234      -8.9524      1.00000
    235      -8.9440      1.00000
    236      -8.9301      1.00000
    237      -8.7702      1.00000
    238      -8.7700      1.00000
    239      -8.7500      1.00000
    240      -8.6932      1.00000
    241      -8.6864      1.00000
    242      -8.6848      1.00000
    243      -8.6193      1.00000
    244      -8.6187      1.00000
    245      -8.6016      1.00000
    246      -8.5491      1.00000
    247      -8.5239      1.00000
    248      -8.5227      1.00000
    249      -8.3630      1.00000
    250      -8.2978      1.00000
    251      -8.2629      1.00000
    252      -8.2204      1.00000
    253      -8.1424      1.00000
    254      -8.0950      1.00000
    255      -8.0380      1.00000
    256      -8.0058      1.00000
    257      -7.9708      1.00000
    258      -7.8937      1.00000
    259      -7.8544      1.00000
    260      -7.8424      1.00000
    261      -7.8349      1.00000
    262      -7.8288      1.00000
    263      -7.8101      1.00000
    264      -7.7886      1.00000
    265      -7.7772      1.00000
    266      -7.7682      1.00000
    267      -7.7569      1.00000
    268      -7.7413      1.00000
    269      -7.6972      1.00000
    270      -7.6899      1.00000
    271      -7.6596      1.00000
    272      -7.6525      1.00000
    273      -7.4900      1.00000
    274      -7.4777      1.00000
    275      -7.3881      1.00000
    276      -7.3353      1.00000
    277      -7.2627      1.00000
    278      -7.2258      1.00000
    279      -7.2179      1.00000
    280      -7.2085      1.00000
    281      -7.1988      1.00000
    282      -7.1509      1.00000
    283      -7.1253      1.00000
    284      -7.1223      1.00000
    285      -7.1171      1.00000
    286      -7.1019      1.00000
    287      -7.0501      1.00000
    288      -7.0187      1.00000
    289      -7.0133      1.00000
    290      -6.9810      1.00000
    291      -6.9736      1.00000
    292      -6.9672      1.00000
    293      -6.9510      1.00000
    294      -6.9107      1.00000
    295      -6.8955      1.00000
    296      -6.8672      1.00000
    297      -6.8405      1.00000
    298      -6.8276      1.00000
    299      -6.8182      1.00000
    300      -6.7857      1.00000
    301      -6.7796      1.00000
    302      -6.7608      1.00000
    303      -6.7482      1.00000
    304      -6.7363      1.00000
    305      -6.7254      1.00000
    306      -6.7038      1.00000
    307      -6.6951      1.00000
    308      -6.6939      1.00000
    309      -6.6657      1.00000
    310      -6.6236      1.00000
    311      -6.6109      1.00000
    312      -6.6002      1.00000
    313      -6.5883      1.00000
    314      -6.5767      1.00000
    315      -6.5488      1.00000
    316      -6.5381      1.00000
    317      -6.5246      1.00000
    318      -6.5093      1.00000
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    320      -6.4952      1.00000
    321      -6.4607      1.00000
    322      -6.4570      1.00000
    323      -6.4538      1.00000
    324      -6.4367      1.00000
    325      -6.4200      1.00000
    326      -6.3975      1.00000
    327      -6.3484      1.00000
    328      -6.3434      1.00000
    329      -6.3367      1.00000
    330      -6.2942      1.00000
    331      -6.2886      1.00000
    332      -6.2374      1.00000
    333      -6.1614      1.00000
    334      -6.1352      1.00000
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    336      -6.0999      1.00000
    337      -6.0971      1.00000
    338      -6.0815      1.00000
    339      -6.0322      1.00000
    340      -6.0171      1.00000
    341      -6.0118      1.00000
    342      -5.9001      1.00000
    343      -5.8280      1.00000
    344      -5.8075      1.00000
    345      -5.6777      1.00000
    346      -5.6674      1.00000
    347      -5.6543      1.00000
    348      -5.6394      1.00000
    349      -5.6240      1.00000
    350      -5.5967      1.00000
    351      -5.5381      1.00000
    352      -5.5299      1.00000
    353      -5.5180      1.00000
    354      -5.4858      1.00000
    355      -5.4842      1.00000
    356      -5.3597      1.00000
    357      -5.3188      1.00000
    358      -5.2872      1.00000
    359      -5.2574      1.00000
    360      -5.1511      1.00000
    361      -5.0397      1.00000
    362      -5.0264      1.00000
    363      -4.9415      1.00000
    364      -4.9252      1.00000
    365      -4.9156      1.00000
    366      -4.8815      1.00000
    367      -4.8802      1.00000
    368      -4.8147      1.00000
    369      -4.7848      1.00000
    370      -4.7684      1.00000
    371      -4.7583      1.00000
    372      -4.7458      1.00000
    373      -4.7186      1.00000
    374      -4.6874      1.00000
    375      -4.6763      1.00000
    376      -4.6488      1.00000
    377      -4.6482      1.00000
    378      -4.6252      1.00000
    379      -4.5683      1.00000
    380      -4.5666      1.00000
    381      -4.5560      1.00000
    382      -4.5212      1.00000
    383      -4.4713      1.00000
    384      -4.4585      1.00000
    385      -4.0871      1.00000
    386      -4.0785      1.00000
    387      -4.0051      1.00000
    388      -3.9941      1.00000
    389      -3.9742      1.00000
    390      -3.9418      1.00000
    391      -3.8074      1.00000
    392      -3.7812      1.00000
    393      -3.7618      1.00000
    394      -3.6840      1.00000
    395      -3.6758      1.00000
    396      -3.6584      1.00000
    397      -3.6485      1.00000
    398      -3.6388      1.00000
    399      -3.5867      1.00000
    400      -3.5655      1.00000
    401      -3.5384      1.00000
    402      -3.0050      1.00000
    403      -2.9599      1.00000
    404      -2.8988      1.00000
    405      -2.8851      1.00000
    406      -2.8300      1.00000
    407      -2.7589      1.00000
    408      -2.7485      1.00000
    409      -2.2157      0.00000
    410      -1.4667      0.00000
    411      -1.4383      0.00000
    412      -1.3437      0.00000
    413      -1.3251      0.00000
    414      -1.2895      0.00000
    415      -1.2836      0.00000
    416      -1.1914      0.00000
    417      -1.1831      0.00000
    418      -1.0918      0.00000
    419      -1.0839      0.00000
    420      -1.0136      0.00000
    421      -0.9650      0.00000
    422      -0.9618      0.00000
    423      -0.9404      0.00000
    424      -0.9324      0.00000
    425      -0.8951      0.00000
    426      -0.8388      0.00000
    427      -0.8275      0.00000
    428      -0.7553      0.00000
    429      -0.6587      0.00000
    430      -0.6201      0.00000
    431      -0.6121      0.00000
    432      -0.5857      0.00000
    433      -0.5037      0.00000
    434      -0.4762      0.00000
    435      -0.4215      0.00000
    436      -0.3895      0.00000
    437      -0.3872      0.00000
    438      -0.3751      0.00000
    439      -0.3702      0.00000
    440      -0.3240      0.00000
    441      -0.3150      0.00000
    442      -0.3106      0.00000
    443      -0.2919      0.00000
    444      -0.2864      0.00000
    445      -0.2802      0.00000
    446      -0.2666      0.00000
    447       0.1912      0.00000
    448       0.1975      0.00000
    449       0.2286      0.00000
    450       0.3117      0.00000
    451       0.3131      0.00000
    452       0.3593      0.00000
    453       0.4591      0.00000
    454       0.4632      0.00000
    455       0.4897      0.00000
    456       0.5251      0.00000
    457       0.5552      0.00000
    458       0.5875      0.00000
    459       0.7830      0.00000
    460       0.8290      0.00000
    461       0.8493      0.00000
    462       0.8651      0.00000
    463       0.8698      0.00000
    464       0.8918      0.00000
    465       0.9138      0.00000
    466       0.9413      0.00000
    467       0.9985      0.00000
    468       1.0031      0.00000
    469       1.0585      0.00000
    470       1.0819      0.00000
    471       1.1083      0.00000
    472       1.1360      0.00000
    473       1.1703      0.00000
    474       1.2215      0.00000
    475       1.2286      0.00000
    476       1.2626      0.00000
    477       1.2919      0.00000
    478       1.3412      0.00000
    479       1.3894      0.00000
    480       1.4161      0.00000
    481       1.5249      0.00000
    482       1.6161      0.00000
    483       1.6416      0.00000
    484       1.6726      0.00000
    485       1.6739      0.00000
    486       1.6895      0.00000
    487       1.6936      0.00000
    488       1.7159      0.00000
    489       1.7258      0.00000
    490       1.7474      0.00000
    491       1.7868      0.00000
    492       1.8053      0.00000
    493       1.8340      0.00000
    494       1.8813      0.00000
    495       2.0192      0.00000
    496       2.0273      0.00000
    497       2.0716      0.00000
    498       2.0886      0.00000
    499       2.1300      0.00000
    500       2.2127      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
-48.126  -0.111  -0.005  10.486   0.049   0.003  -0.004   0.068
 -0.111 -48.256  -0.005   0.049  10.543   0.003  -0.001  -0.049
 -0.005  -0.005 -48.314   0.003   0.003  10.569  -0.009  -0.001
 10.486   0.049   0.003   4.444  -0.015  -0.001   0.001  -0.022
  0.049  10.543   0.003  -0.015   4.426  -0.002   0.000   0.020
  0.003   0.003  10.569  -0.001  -0.002   4.418   0.010   0.000
 -0.004  -0.001  -0.009   0.001   0.000   0.010  -7.845   0.039
  0.068  -0.049  -0.001  -0.022   0.020   0.000   0.039  -7.942
  0.017   0.006   0.002  -0.009  -0.007  -0.001   0.056  -0.077
 -0.001   0.002   0.005   0.000  -0.001  -0.006  -0.225   0.061
  0.069  -0.031   0.002  -0.025   0.008  -0.000  -0.042  -0.128
 -0.004  -0.001  -0.009   0.001   0.000   0.010  -8.261   0.039
  0.067  -0.048  -0.001  -0.021   0.020   0.000   0.039  -8.357
  0.017   0.005   0.002  -0.009  -0.006  -0.001   0.055  -0.076
 -0.001   0.002   0.005   0.000  -0.001  -0.006  -0.222   0.060
  0.068  -0.031   0.002  -0.025   0.008  -0.000  -0.042  -0.127
  0.014  -0.008   0.000  -0.010   0.006  -0.000   0.002   0.026
  0.028  -0.016   0.000  -0.021   0.012  -0.000   0.003   0.051
 pseudopotential strength for first ion, spin component:           2
-49.707  -0.172   0.005  11.220   0.077  -0.002  -0.003   0.066
 -0.172 -49.907   0.001   0.077  11.309   0.001   0.000  -0.067
  0.005   0.001 -49.997  -0.002   0.001  11.349  -0.036   0.000
 11.220   0.077  -0.002   4.204  -0.021  -0.000   0.001  -0.024
  0.077  11.309   0.001  -0.021   4.179  -0.001  -0.000   0.032
 -0.002   0.001  11.349  -0.000  -0.001   4.167   0.026  -0.000
 -0.003   0.000  -0.036   0.001  -0.000   0.026  -9.386  -0.020
  0.066  -0.067   0.000  -0.024   0.032  -0.000  -0.020  -9.294
  0.030   0.025   0.001  -0.017  -0.017  -0.000  -0.036  -0.050
  0.000   0.000   0.021  -0.000   0.000  -0.015  -0.021  -0.032
  0.082  -0.023   0.001  -0.035   0.005   0.000   0.028   0.189
 -0.003   0.000  -0.035   0.001  -0.000   0.025  -9.779  -0.020
  0.065  -0.065   0.000  -0.024   0.031  -0.000  -0.020  -9.688
  0.029   0.024   0.001  -0.016  -0.017  -0.000  -0.036  -0.049
  0.000   0.000   0.020  -0.000   0.000  -0.015  -0.020  -0.031
  0.080  -0.022   0.001  -0.034   0.005   0.000   0.027   0.186
  0.025  -0.014   0.000  -0.014   0.008  -0.000  -0.001   0.041
  0.051  -0.029   0.001  -0.028   0.016  -0.000  -0.001   0.081
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.000  -0.000  -0.043  -0.003  -0.001  -0.003   0.042   0.000   0.000   0.032   0.003  -0.042   0.001  -0.000  -0.031
 -0.000   1.988  -0.000  -0.003  -0.046  -0.002   0.001  -0.016  -0.013   0.000  -0.026  -0.000   0.015   0.013  -0.001   0.026
 -0.000  -0.000   1.988  -0.001  -0.002  -0.049   0.016   0.001   0.000  -0.009   0.001  -0.017  -0.000  -0.001   0.010  -0.001
 -0.043  -0.003  -0.001   0.241  -0.029   0.008  -0.003   0.341   0.113   0.013   0.318   0.010  -0.488  -0.135  -0.010  -0.454
 -0.003  -0.046  -0.002  -0.029   0.208   0.011   0.013  -0.257   0.024  -0.019  -0.132  -0.016   0.345  -0.015   0.017   0.208
 -0.001  -0.002  -0.049   0.008   0.011   0.198  -0.100   0.011  -0.012   0.056  -0.003   0.100  -0.013   0.009  -0.055  -0.000
 -0.003   0.001   0.016  -0.003   0.013  -0.100   5.003   0.155   0.280  -1.501   0.006  -3.766   0.017  -0.005   0.532  -0.227
  0.042  -0.016   0.001   0.341  -0.257   0.011   0.155   5.503  -0.648   0.481   0.602   0.018  -5.392   0.318  -0.239  -1.940
  0.000  -0.013   0.000   0.113   0.024  -0.012   0.280  -0.648   5.005   0.289   0.892  -0.005   0.319  -3.391   0.124  -1.006
  0.000   0.000  -0.009   0.013  -0.019   0.056  -1.501   0.481   0.289   3.281  -0.175   0.531  -0.243   0.123  -3.183  -0.331
  0.032  -0.026   0.001   0.318  -0.132  -0.003   0.006   0.602   0.892  -0.175   5.119  -0.225  -1.941  -1.007  -0.328  -4.707
  0.003  -0.000  -0.017   0.010  -0.016   0.100  -3.766   0.018  -0.005   0.531  -0.225   3.778  -0.153  -0.209   0.110   0.397
 -0.042   0.015  -0.000  -0.488   0.345  -0.013   0.017  -5.392   0.319  -0.243  -1.941  -0.153   6.331  -0.115   0.061   3.072
  0.001   0.013  -0.001  -0.135  -0.015   0.009  -0.005   0.318  -3.391   0.123  -1.007  -0.209  -0.115   3.071  -0.443   1.189
 -0.000  -0.001   0.010  -0.010   0.017  -0.055   0.532  -0.239   0.124  -3.183  -0.328   0.110   0.061  -0.443   3.952   0.717
 -0.031   0.026  -0.001  -0.454   0.208  -0.000  -0.227  -1.940  -1.006  -0.331  -4.707   0.397   3.072   1.189   0.717   5.356
  0.013  -0.007   0.001   0.240  -0.138   0.005  -0.174   0.815   0.157  -0.215   0.655   0.193  -1.118  -0.216   0.235  -0.904
 -0.009   0.005  -0.000  -0.041   0.023  -0.001   0.025  -0.223  -0.041   0.025  -0.185  -0.035   0.286   0.055  -0.039   0.235
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.000   0.000   0.007  -0.000  -0.000   0.000   0.005   0.005   0.000   0.009  -0.000  -0.004  -0.006  -0.000  -0.009
 -0.000   0.002   0.000  -0.000   0.007  -0.000   0.000  -0.009   0.006  -0.001   0.000  -0.000   0.009  -0.007   0.001  -0.001
  0.000   0.000   0.002  -0.000  -0.000   0.006  -0.010   0.000  -0.000   0.006  -0.000   0.010  -0.000   0.000  -0.006   0.000
  0.007  -0.000  -0.000  -0.001  -0.006  -0.000  -0.006   0.094  -0.028  -0.001   0.041   0.004  -0.082   0.010   0.001  -0.052
 -0.000   0.007  -0.000  -0.006  -0.008  -0.000  -0.002   0.004  -0.070   0.005  -0.074   0.000   0.017   0.039  -0.003   0.057
 -0.000  -0.000   0.006  -0.000  -0.000  -0.012   0.092  -0.004   0.010  -0.053   0.009  -0.049   0.002  -0.006   0.028  -0.006
  0.000   0.000  -0.010  -0.006  -0.002   0.092  -4.013  -0.298  -0.466   2.336   0.257   2.315   0.173   0.272  -1.582  -0.129
  0.005  -0.009   0.000   0.094   0.004  -0.004  -0.298  -1.543   1.240  -0.458   2.302   0.174   0.556  -0.921   0.265  -1.514
  0.005   0.006  -0.000  -0.028  -0.070   0.010  -0.466   1.240  -4.283  -0.645  -0.497   0.274  -0.921   2.373   0.369   0.447
  0.000  -0.001   0.006  -0.001   0.005  -0.053   2.336  -0.458  -0.645  -1.298   0.788  -1.582   0.263   0.364   0.481  -0.466
  0.009   0.000  -0.000   0.041  -0.074   0.009   0.257   2.302  -0.497   0.788  -1.873  -0.132  -1.514   0.448  -0.472   0.724
 -0.000  -0.000   0.010   0.004   0.000  -0.049   2.315   0.174   0.274  -1.582  -0.132  -1.235  -0.110  -0.177   1.052   0.077
 -0.004   0.009  -0.000  -0.082   0.017   0.002   0.173   0.556  -0.921   0.263  -1.514  -0.110   0.023   0.637  -0.165   1.064
 -0.006  -0.007   0.000   0.010   0.039  -0.006   0.272  -0.921   2.373   0.364   0.448  -0.177   0.637  -1.250  -0.229  -0.305
 -0.000   0.001  -0.006   0.001  -0.003   0.028  -1.582   0.265   0.369   0.481  -0.472   1.052  -0.165  -0.229  -0.017   0.304
 -0.009  -0.001   0.000  -0.052   0.057  -0.006  -0.129  -1.514   0.447  -0.466   0.724   0.077   1.064  -0.305   0.304  -0.095
  0.004  -0.002   0.000   0.010  -0.006  -0.000  -0.005   0.096   0.021  -0.010   0.077   0.001  -0.057  -0.012   0.006  -0.047
 -0.001   0.001  -0.000   0.001  -0.000   0.000   0.005   0.000  -0.000   0.011   0.002  -0.002  -0.021  -0.003  -0.007  -0.019


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.326   6.376   5.060  11.761
  2        0.226   6.206   4.918  11.350
  3        0.233   6.215   4.916  11.364
  4        0.225   6.204   4.917  11.346
  5        0.233   6.215   4.916  11.363
  6        0.224   6.203   4.917  11.344
  7        0.223   6.201   4.916  11.340
  8        0.221   6.199   4.918  11.337
  9        0.223   6.202   4.916  11.342
 10        0.225   6.205   4.917  11.347
 11        0.224   6.203   4.916  11.342
 12        0.226   6.205   4.917  11.347
 13        0.633   0.048   0.000   0.681
 14        0.633   0.048   0.000   0.680
 15        0.633   0.047   0.000   0.681
 16        0.633   0.048   0.000   0.680
 17        0.629   0.048   0.000   0.678
 18        0.633   0.048   0.000   0.680
 19        0.633   0.047   0.000   0.681
 20        0.633   0.048   0.000   0.680
 21        0.629   0.048   0.000   0.678
 22        0.633   0.048   0.000   0.680
 23        0.633   0.048   0.000   0.681
 24        0.633   0.048   0.000   0.680
 25        0.633   0.048   0.000   0.681
 26        0.633   0.048   0.000   0.680
 27        0.633   0.048   0.000   0.681
 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   0.681
 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   0.681
 36        0.633   0.048   0.000   0.680
 37        0.630   0.046   0.000   0.677
 38        0.641   0.043   0.000   0.684
 39        0.641   0.043   0.000   0.684
 40        0.641   0.043   0.000   0.684
 41        0.868   1.800   0.000   2.667
 42        0.867   1.796   0.000   2.663
 43        0.867   1.797   0.000   2.664
 44        0.868   1.798   0.000   2.666
 45        0.864   1.789   0.000   2.652
 46        0.867   1.797   0.000   2.664
 47        0.869   1.799   0.000   2.668
 48        0.867   1.797   0.000   2.664
 49        0.868   1.797   0.000   2.665
 50        0.864   1.789   0.000   2.653
 51        0.867   1.799   0.000   2.666
 52        0.867   1.796   0.000   2.663
 53        0.863   1.799   0.000   2.661
 54        0.863   1.798   0.000   2.661
 55        0.862   1.800   0.000   2.662
 56        0.862   1.796   0.000   2.658
 57        0.862   1.791   0.000   2.653
 58        0.863   1.799   0.000   2.662
 59        0.862   1.799   0.000   2.661
 60        0.862   1.796   0.000   2.659
 61        0.863   1.799   0.000   2.662
 62        0.862   1.791   0.000   2.653
 63        0.862   1.797   0.000   2.660
 64        0.863   1.799   0.000   2.661
 65        0.851   1.739   0.000   2.590
 66        0.851   1.737   0.000   2.588
 67        0.852   1.737   0.000   2.589
 68        0.851   1.735   0.000   2.585
 69        0.850   1.732   0.000   2.582
 70        0.852   1.738   0.000   2.590
 71        0.852   1.737   0.000   2.589
 72        0.851   1.735   0.000   2.586
 73        0.852   1.738   0.000   2.590
 74        0.850   1.732   0.000   2.582
 75        0.851   1.738   0.000   2.589
 76        0.852   1.737   0.000   2.589
 77        0.867   1.796   0.000   2.664
 78        0.867   1.796   0.000   2.664
 79        0.866   1.794   0.000   2.660
 80        0.867   1.797   0.000   2.664
 81        0.868   1.797   0.000   2.664
 82        0.867   1.795   0.000   2.662
 83        0.867   1.796   0.000   2.664
 84        0.867   1.795   0.000   2.661
 85        0.867   1.795   0.000   2.662
 86        0.868   1.797   0.000   2.665
 87        0.868   1.797   0.000   2.665
 88        0.867   1.797   0.000   2.664
 89        0.863   1.799   0.000   2.662
 90        0.863   1.799   0.000   2.662
 91        0.864   1.803   0.000   2.667
 92        0.863   1.799   0.000   2.661
 93        0.863   1.799   0.000   2.662
 94        0.863   1.799   0.000   2.661
 95        0.864   1.804   0.000   2.669
 96        0.863   1.798   0.000   2.661
 97        0.863   1.799   0.000   2.661
 98        0.863   1.799   0.000   2.662
 99        0.863   1.799   0.000   2.662
100        0.863   1.799   0.000   2.662
101        0.852   1.738   0.000   2.590
102        0.852   1.738   0.000   2.590
103        0.852   1.739   0.000   2.592
104        0.852   1.738   0.000   2.590
105        0.852   1.738   0.000   2.590
106        0.852   1.738   0.000   2.590
107        0.853   1.740   0.000   2.593
108        0.852   1.738   0.000   2.590
109        0.852   1.738   0.000   2.590
110        0.852   1.738   0.000   2.590
111        0.852   1.738   0.000   2.590
112        0.852   1.738   0.000   2.590
113        0.841   1.806   0.000   2.647
114        1.259   2.544   0.000   3.803
115        1.258   2.567   0.000   3.825
116        1.258   2.576   0.000   3.834
117        1.258   2.566   0.000   3.825
118        1.258   2.577   0.000   3.835
119        1.258   2.566   0.000   3.824
120        1.247   2.617   0.000   3.864
121        1.250   2.609   0.000   3.858
122        1.250   2.610   0.000   3.860
123        1.250   2.612   0.000   3.862
124        1.244   2.610   0.000   3.854
125        1.250   2.610   0.000   3.860
126        1.248   2.611   0.000   3.859
127        1.250   2.608   0.000   3.858
128        1.244   2.611   0.000   3.854
129        1.250   2.611   0.000   3.861
130        1.247   2.616   0.000   3.863
131        1.250   2.608   0.000   3.858
132        1.258   2.567   0.000   3.825
133        1.258   2.566   0.000   3.825
134        1.258   2.567   0.000   3.825
135        1.258   2.566   0.000   3.824
136        1.258   2.567   0.000   3.824
137        1.258   2.567   0.000   3.824
138        1.250   2.607   0.000   3.857
139        1.250   2.610   0.000   3.859
140        1.250   2.607   0.000   3.856
141        1.248   2.611   0.000   3.859
142        1.250   2.608   0.000   3.858
143        1.250   2.604   0.000   3.854
144        1.250   2.612   0.000   3.862
145        1.250   2.610   0.000   3.860
146        1.250   2.608   0.000   3.858
147        1.251   2.604   0.000   3.855
148        1.250   2.609   0.000   3.858
149        1.250   2.610   0.000   3.860
150        1.600   3.528   0.000   5.128
151        1.596   3.542   0.000   5.138
152        1.600   3.528   0.000   5.128
153        1.596   3.542   0.000   5.138
154        1.597   3.541   0.000   5.137
155        1.596   3.541   0.000   5.138
156        1.596   3.541   0.000   5.137
157        1.596   3.542   0.000   5.138
158        1.596   3.541   0.000   5.137
159        1.596   3.542   0.000   5.138
160        1.597   3.541   0.000   5.138
161        1.596   3.541   0.000   5.138
162        1.560   3.585   0.000   5.144
163        1.560   3.585   0.000   5.145
164        1.560   3.586   0.000   5.146
165        1.559   3.581   0.000   5.140
166        1.559   3.581   0.000   5.140
167        1.560   3.586   0.000   5.146
168        1.560   3.586   0.000   5.146
169        1.560   3.586   0.000   5.146
170        1.560   3.587   0.000   5.147
171        1.560   3.586   0.000   5.146
172        1.560   3.586   0.000   5.146
173        1.560   3.588   0.000   5.148
174        1.598   3.295   0.000   4.893
------------------------------------------------
tot      167.891 387.932  59.141 614.964
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008  -0.011  -2.168  -2.187
  2       -0.029  -0.039  -4.262  -4.330
  3        0.031   0.041   4.236   4.308
  4        0.029   0.038   4.267   4.334
  5        0.031   0.041   4.238   4.309
  6        0.029   0.038   4.269   4.336
  7        0.029   0.038   4.273   4.340
  8        0.028   0.037   4.279   4.344
  9       -0.028  -0.038  -4.267  -4.334
 10       -0.029  -0.039  -4.266  -4.334
 11       -0.029  -0.038  -4.266  -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  -0.000   0.000  -0.001
 38        0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.001   0.005   0.000   0.006
 42        0.000   0.001   0.000   0.002
 43       -0.000  -0.002   0.000  -0.002
 44       -0.000  -0.001   0.000  -0.001
 45        0.001   0.004   0.000   0.004
 46       -0.000  -0.002   0.000  -0.002
 47        0.000  -0.001   0.000  -0.001
 48       -0.000  -0.002   0.000  -0.002
 49       -0.000  -0.002   0.000  -0.002
 50        0.001   0.004   0.000   0.004
 51        0.001   0.004   0.000   0.006
 52        0.000   0.001   0.000   0.002
 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  -0.002   0.000  -0.002
 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   0.000
 61        0.000  -0.001   0.000  -0.001
 62        0.000  -0.002   0.000  -0.002
 63       -0.000   0.001   0.000   0.001
 64       -0.000   0.001   0.000   0.001
 65       -0.000  -0.000   0.000  -0.000
 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   0.001   0.000   0.002
 70        0.000   0.001   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   0.001   0.000   0.002
 75       -0.000  -0.000   0.000  -0.000
 76       -0.000  -0.002   0.000  -0.002
 77       -0.000  -0.001   0.000  -0.001
 78       -0.000  -0.002   0.000  -0.002
 79        0.000   0.001   0.000   0.002
 80        0.000   0.001   0.000   0.002
 81        0.000   0.001   0.000   0.002
 82        0.000   0.001   0.000   0.001
 83        0.000   0.001   0.000   0.002
 84        0.000   0.002   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  -0.002
 88       -0.000  -0.002   0.000  -0.002
 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   0.001
 98       -0.000   0.001   0.000   0.001
 99        0.000  -0.001   0.000  -0.001
100        0.000  -0.001   0.000  -0.001
101        0.000   0.002   0.000   0.002
102        0.000   0.001   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       -0.000  -0.002   0.000  -0.002
110       -0.000  -0.002   0.000  -0.002
111        0.000   0.002   0.000   0.002
112        0.000   0.001   0.000   0.002
113       -0.000  -0.002   0.000  -0.003
114        0.004   0.026   0.000   0.030
115       -0.007   0.002   0.000  -0.005
116        0.010   0.004   0.000   0.014
117        0.007  -0.004   0.000   0.003
118        0.010   0.005   0.000   0.014
119        0.007  -0.004   0.000   0.003
120        0.004   0.010   0.000   0.014
121        0.003   0.005   0.000   0.008
122       -0.003  -0.005   0.000  -0.008
123       -0.003   0.001   0.000  -0.001
124        0.004   0.012   0.000   0.016
125       -0.003  -0.005   0.000  -0.008
126        0.002   0.002   0.000   0.003
127        0.003   0.004   0.000   0.007
128        0.004   0.011   0.000   0.015
129       -0.003  -0.005   0.000  -0.008
130        0.004   0.010   0.000   0.014
131        0.003   0.006   0.000   0.009
132        0.007  -0.001   0.000   0.007
133        0.007  -0.003   0.000   0.004
134       -0.007   0.002   0.000  -0.005
135       -0.007   0.001   0.000  -0.006
136       -0.007   0.002   0.000  -0.005
137       -0.007   0.001   0.000  -0.006
138       -0.003  -0.006   0.000  -0.009
139       -0.003  -0.005   0.000  -0.008
140        0.003   0.004   0.000   0.007
141        0.002   0.001   0.000   0.003
142        0.003   0.005   0.000   0.009
143        0.004   0.008   0.000   0.012
144       -0.003   0.001   0.000  -0.002
145       -0.003  -0.005   0.000  -0.008
146        0.003   0.006   0.000   0.009
147        0.004   0.008   0.000   0.012
148       -0.003  -0.005   0.000  -0.008
149       -0.003  -0.005   0.000  -0.008
150        0.003   0.035   0.000   0.038
151       -0.000   0.000   0.000  -0.000
152        0.003   0.034   0.000   0.037
153       -0.000  -0.001   0.000  -0.001
154       -0.000   0.004   0.000   0.004
155       -0.000  -0.001   0.000  -0.001
156        0.000  -0.001   0.000  -0.001
157       -0.000  -0.000   0.000  -0.000
158        0.000  -0.001   0.000  -0.000
159       -0.000   0.000   0.000   0.000
160        0.000   0.004   0.000   0.004
161       -0.000  -0.001   0.000  -0.001
162       -0.000  -0.002   0.000  -0.002
163       -0.000  -0.002   0.000  -0.002
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000   0.003   0.000   0.003
169        0.000   0.003   0.000   0.003
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000  -0.000   0.000  -0.000
174       -0.006  -0.471   0.000  -0.478
------------------------------------------------
tot        0.057  -0.271   2.068   1.854
 
    FORLOC:  cpu time    0.2809: real time    0.2812
    FORNL :  cpu time   51.4014: real time   51.5375
    STRESS:  cpu time   72.7083: real time   72.7813
    FORCOR:  cpu time    1.3885: real time    1.3893
    OFIELD:  cpu time    0.0032: real time    0.0032

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

         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)  -12.74438

 E6    (eV) :    -8.5279
 E8    (eV) :    -4.2165
 % E8        : 33.08
    FORVDW:  cpu time    1.2119: real time    1.2134

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   454.70444   454.70444   454.70444
  Ewald  110579.04204 -7243.92610 -6573.13811   -92.25134   901.52724   135.93911
  Hartree123130.76868 10270.91950 11017.18038   -58.92354   984.22064   136.94504
  E(xc)   -3598.63143 -3605.22735 -3605.53396    -0.14506    -0.40072    -0.04766
  Local  ************-13496.25880-14905.62993   148.07536 -1882.44744  -275.38485
  n-local  -583.53498  -550.61983  -551.73987     0.47708    -1.00716     0.77299
  augment  1046.73184  1040.72243  1037.92237    -0.21895    -2.32431    -0.52512
  Kinetic 13114.96745 13131.87662 13127.55776     2.23819    -0.33302     1.37625
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.14684    -5.12173    -5.10548     0.06512    -0.01373     0.06083
  -------------------------------------------------------------------------------------
  Total      -2.51238    -2.93082    -3.78239    -0.68314    -0.77850    -0.86341
  in kB      -0.54317    -0.63364    -0.81775    -0.14769    -0.16831    -0.18667
  external pressure =       -0.66 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
    16.449200000  0.000000000  0.000000000     0.060793230  0.007367125  0.012617911
    -2.762449631 22.795628655  0.000000000     0.000000000  0.043868060  0.025332144
    -2.718963867-11.412610457 19.763391332     0.000000000  0.000000000  0.050598603

  length of vectors
    16.449200000 22.962400000 22.983300000     0.062524419  0.050656926  0.050598603


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.491E+02 -.361E+03 0.220E+03   0.492E+02 0.366E+03 -.223E+03   -.943E-01 -.547E+01 0.315E+01
   -.176E+01 0.657E+03 -.382E+03   0.173E+01 -.655E+03 0.381E+03   0.209E-01 -.266E+01 0.149E+01
   -.661E+02 0.769E+03 0.391E+03   0.653E+02 -.766E+03 -.388E+03   0.818E+00 -.285E+01 -.242E+01
   0.707E+00 -.672E+03 -.379E+03   -.772E+00 0.670E+03 0.377E+03   0.676E-01 0.267E+01 0.148E+01
   0.543E+02 0.756E+02 -.879E+03   -.534E+02 -.762E+02 0.875E+03   -.839E+00 0.668E+00 0.374E+01
   -.295E+01 -.117E+02 0.766E+03   0.297E+01 0.116E+02 -.763E+03   -.249E-01 0.834E-01 -.305E+01
   0.267E+02 -.645E+03 0.375E+03   -.267E+02 0.643E+03 -.373E+03   -.760E-02 0.300E+01 -.175E+01
   0.875E+00 0.684E+03 -.395E+03   -.891E+00 -.681E+03 0.393E+03   0.153E-01 -.291E+01 0.166E+01
   0.474E+02 0.721E+03 0.385E+03   -.475E+02 -.718E+03 -.384E+03   0.641E-01 -.302E+01 -.168E+01
   -.572E+01 -.649E+03 -.381E+03   0.563E+01 0.646E+03 0.379E+03   0.908E-01 0.256E+01 0.163E+01
   -.305E+02 0.125E+02 -.792E+03   0.307E+02 -.124E+02 0.789E+03   -.150E+00 -.855E-01 0.334E+01
   0.831E+01 0.178E+01 0.752E+03   -.823E+01 -.167E+01 -.749E+03   -.795E-01 -.112E+00 -.306E+01
   -.628E+02 0.744E+02 0.459E+02   0.679E+02 -.761E+02 -.483E+02   -.510E+01 0.160E+01 0.246E+01
   0.635E+02 -.688E+02 -.448E+02   -.687E+02 0.703E+02 0.472E+02   0.516E+01 -.152E+01 -.239E+01
   -.621E+02 0.340E+01 -.875E+02   0.673E+02 -.464E+01 0.900E+02   -.515E+01 0.124E+01 -.251E+01
   0.628E+02 -.686E+01 0.795E+02   -.680E+02 0.818E+01 -.820E+02   0.519E+01 -.131E+01 0.246E+01
   -.639E+02 -.659E+02 0.531E+02   0.691E+02 0.689E+02 -.531E+02   -.518E+01 -.294E+01 0.233E-01
   0.629E+02 0.737E+02 -.368E+02   -.681E+02 -.765E+02 0.369E+02   0.520E+01 0.278E+01 -.117E+00
   0.616E+02 0.748E+02 0.400E+02   -.667E+02 -.776E+02 -.402E+02   0.516E+01 0.280E+01 0.177E+00
   -.637E+02 -.722E+02 -.342E+02   0.689E+02 0.749E+02 0.342E+02   -.520E+01 -.277E+01 -.530E-01
   0.564E+02 -.790E+02 0.319E+02   -.616E+02 0.805E+02 -.345E+02   0.515E+01 -.151E+01 0.259E+01
   -.630E+02 0.686E+02 -.464E+02   0.682E+02 -.701E+02 0.488E+02   -.519E+01 0.150E+01 -.236E+01
   0.628E+02 -.217E+01 -.871E+02   -.679E+02 0.350E+01 0.898E+02   0.510E+01 -.133E+01 -.261E+01
   -.638E+02 0.417E+01 0.815E+02   0.690E+02 -.547E+01 -.840E+02   -.516E+01 0.130E+01 0.252E+01
   -.626E+02 0.709E+02 0.440E+02   0.678E+02 -.725E+02 -.463E+02   -.518E+01 0.153E+01 0.236E+01
   0.633E+02 -.694E+02 -.447E+02   -.684E+02 0.710E+02 0.471E+02   0.518E+01 -.152E+01 -.237E+01
   -.655E+02 0.131E+01 -.838E+02   0.708E+02 -.256E+01 0.863E+02   -.522E+01 0.125E+01 -.243E+01
   0.646E+02 -.482E+01 0.808E+02   -.697E+02 0.610E+01 -.833E+02   0.518E+01 -.127E+01 0.251E+01
   -.630E+02 -.707E+02 0.392E+02   0.682E+02 0.735E+02 -.394E+02   -.520E+01 -.278E+01 0.128E+00
   0.646E+02 0.715E+02 -.363E+02   -.698E+02 -.743E+02 0.365E+02   0.519E+01 0.278E+01 -.206E+00
   0.666E+02 0.730E+02 0.419E+02   -.718E+02 -.757E+02 -.420E+02   0.525E+01 0.267E+01 0.121E+00
   -.638E+02 -.721E+02 -.366E+02   0.690E+02 0.749E+02 0.368E+02   -.519E+01 -.279E+01 -.150E+00
   0.672E+02 -.693E+02 0.410E+02   -.724E+02 0.708E+02 -.433E+02   0.520E+01 -.149E+01 0.234E+01
   -.643E+02 0.673E+02 -.438E+02   0.694E+02 -.689E+02 0.461E+02   -.518E+01 0.154E+01 -.233E+01
   0.629E+02 -.258E+01 -.832E+02   -.680E+02 0.386E+01 0.857E+02   0.518E+01 -.128E+01 -.250E+01
   -.631E+02 0.392E+01 0.823E+02   0.683E+02 -.522E+01 -.848E+02   -.518E+01 0.129E+01 0.250E+01
   -.287E+02 -.812E+02 0.442E+02   0.340E+02 0.795E+02 -.440E+02   -.537E+01 0.179E+01 -.235E+00
   0.421E+02 -.471E+02 0.604E+02   -.454E+02 0.429E+02 -.617E+02   0.327E+01 0.415E+01 0.132E+01
   0.104E+02 -.111E+03 0.772E+02   -.109E+02 0.115E+03 -.810E+02   0.451E+00 -.394E+01 0.377E+01
   0.151E+02 -.974E+02 -.182E+01   -.165E+02 0.994E+02 0.672E+01   0.142E+01 -.196E+01 -.490E+01
   -.575E+02 0.268E+03 -.445E+02   0.569E+02 -.271E+03 0.468E+02   0.591E+00 0.289E+01 -.224E+01
   0.587E+02 -.246E+03 0.397E+02   -.581E+02 0.249E+03 -.419E+02   -.562E+00 -.291E+01 0.224E+01
   0.621E+02 0.155E+03 0.189E+03   -.615E+02 -.158E+03 -.190E+03   -.579E+00 0.338E+01 0.142E+01
   -.782E+02 -.162E+03 -.210E+03   0.776E+02 0.166E+03 0.211E+03   0.544E+00 -.359E+01 -.129E+01
   -.404E+02 -.353E+02 0.265E+03   0.398E+02 0.353E+02 -.269E+03   0.629E+00 -.119E-01 0.420E+01
   0.559E+02 0.907E+02 -.231E+03   -.553E+02 -.902E+02 0.234E+03   -.566E+00 -.481E+00 -.364E+01
   0.764E+02 0.111E+03 0.251E+03   -.758E+02 -.111E+03 -.254E+03   -.542E+00 -.684E+00 0.375E+01
   -.612E+02 -.858E+02 -.231E+03   0.606E+02 0.853E+02 0.234E+03   0.581E+00 0.462E+00 -.364E+01
   -.555E+02 0.244E+03 0.352E+02   0.549E+02 -.247E+03 -.374E+02   0.567E+00 0.291E+01 0.224E+01
   0.242E+02 -.249E+03 -.834E+02   -.236E+02 0.253E+03 0.855E+02   -.615E+00 -.365E+01 -.211E+01
   0.564E+02 0.174E+03 -.209E+03   -.558E+02 -.177E+03 0.210E+03   -.565E+00 0.338E+01 -.139E+01
   -.602E+02 -.159E+03 0.191E+03   0.596E+02 0.162E+03 -.192E+03   0.575E+00 -.338E+01 0.141E+01
   -.138E+03 0.210E+03 0.826E+02   0.141E+03 -.211E+03 -.841E+02   -.269E+01 0.693E+00 0.147E+01
   0.141E+03 -.190E+03 -.838E+02   -.144E+03 0.190E+03 0.853E+02   0.279E+01 -.670E+00 -.145E+01
   -.132E+03 -.269E+02 -.229E+03   0.134E+03 0.261E+02 0.230E+03   -.268E+01 0.803E+00 -.122E+01
   0.137E+03 0.141E+02 0.199E+03   -.140E+03 -.132E+02 -.200E+03   0.282E+01 -.914E+00 0.126E+01
   -.135E+03 -.129E+03 0.171E+03   0.138E+03 0.131E+03 -.171E+03   -.329E+01 -.184E+01 -.621E-01
   0.138E+03 0.170E+03 -.121E+03   -.140E+03 -.171E+03 0.121E+03   0.284E+01 0.159E+01 0.169E+00
   0.134E+03 0.172E+03 0.133E+03   -.136E+03 -.173E+03 -.133E+03   0.268E+01 0.148E+01 -.846E-01
   -.139E+03 -.164E+03 -.111E+03   0.142E+03 0.166E+03 0.111E+03   -.283E+01 -.155E+01 0.174E+00
   -.137E+03 0.188E+03 -.904E+02   0.140E+03 -.189E+03 0.918E+02   -.283E+01 0.648E+00 -.146E+01
   0.115E+03 -.211E+03 0.386E+02   -.118E+03 0.212E+03 -.402E+02   0.330E+01 -.877E+00 0.166E+01
   0.138E+03 0.348E+02 -.223E+03   -.141E+03 -.339E+02 0.224E+03   0.269E+01 -.930E+00 -.133E+01
   -.142E+03 -.233E+02 0.204E+03   0.145E+03 0.224E+02 -.205E+03   -.279E+01 0.911E+00 0.130E+01
   -.444E+02 0.645E+02 0.365E+02   0.425E+02 -.581E+02 -.389E+02   0.197E+01 -.646E+01 0.244E+01
   0.446E+02 -.484E+02 -.429E+02   -.427E+02 0.419E+02 0.453E+02   -.193E+01 0.647E+01 -.244E+01
   -.349E+02 0.313E+01 -.828E+02   0.330E+02 -.839E+01 0.784E+02   0.193E+01 0.530E+01 0.442E+01
   0.395E+02 -.205E+02 0.575E+02   -.376E+02 0.258E+02 -.532E+02   -.194E+01 -.534E+01 -.435E+01
   -.424E+02 -.446E+02 0.551E+02   0.406E+02 0.434E+02 -.482E+02   0.175E+01 0.120E+01 -.690E+01
   0.409E+02 0.639E+02 -.204E+02   -.389E+02 -.629E+02 0.135E+02   -.198E+01 -.108E+01 0.688E+01
   0.390E+02 0.645E+02 0.322E+02   -.370E+02 -.634E+02 -.254E+02   -.195E+01 -.112E+01 -.680E+01
   -.427E+02 -.586E+02 -.914E+01   0.407E+02 0.575E+02 0.241E+01   0.197E+01 0.110E+01 0.678E+01
   -.391E+02 0.478E+02 -.505E+02   0.372E+02 -.413E+02 0.530E+02   0.199E+01 -.650E+01 -.250E+01
   0.333E+02 -.671E+02 0.189E+02   -.315E+02 0.605E+02 -.212E+02   -.176E+01 0.658E+01 0.238E+01
   0.444E+02 0.906E+00 -.737E+02   -.424E+02 0.439E+01 0.693E+02   -.196E+01 -.534E+01 0.439E+01
   -.455E+02 0.124E+02 0.619E+02   0.436E+02 -.177E+02 -.574E+02   0.190E+01 0.533E+01 -.444E+01
   -.568E+02 0.252E+03 -.427E+02   0.563E+02 -.254E+03 0.449E+02   0.564E+00 0.292E+01 -.222E+01
   0.586E+02 -.246E+03 0.390E+02   -.580E+02 0.249E+03 -.413E+02   -.562E+00 -.292E+01 0.224E+01
   0.562E+02 0.151E+03 0.191E+03   -.555E+02 -.154E+03 -.192E+03   -.581E+00 0.337E+01 0.143E+01
   -.418E+02 -.154E+03 -.215E+03   0.411E+02 0.157E+03 0.217E+03   0.628E+00 -.345E+01 -.140E+01
   -.646E+02 -.817E+02 0.237E+03   0.641E+02 0.813E+02 -.240E+03   0.559E+00 0.404E+00 0.367E+01
   0.640E+02 0.852E+02 -.227E+03   -.634E+02 -.847E+02 0.231E+03   -.585E+00 -.469E+00 -.356E+01
   0.497E+02 0.928E+02 0.239E+03   -.490E+02 -.923E+02 -.243E+03   -.617E+00 -.506E+00 0.369E+01
   -.564E+02 -.884E+02 -.226E+03   0.558E+02 0.879E+02 0.230E+03   0.583E+00 0.448E+00 -.366E+01
   -.637E+02 0.239E+03 0.413E+02   0.630E+02 -.242E+03 -.435E+02   0.584E+00 0.285E+01 0.220E+01
   0.811E+02 -.241E+03 -.590E+02   -.805E+02 0.244E+03 0.612E+02   -.561E+00 -.298E+01 -.218E+01
   0.579E+02 0.163E+03 -.195E+03   -.573E+02 -.167E+03 0.196E+03   -.582E+00 0.340E+01 -.142E+01
   -.578E+02 -.158E+03 0.193E+03   0.572E+02 0.161E+03 -.194E+03   0.574E+00 -.340E+01 0.142E+01
   -.139E+03 0.197E+03 0.801E+02   0.141E+03 -.197E+03 -.816E+02   -.281E+01 0.672E+00 0.143E+01
   0.140E+03 -.192E+03 -.833E+02   -.143E+03 0.193E+03 0.848E+02   0.283E+01 -.673E+00 -.146E+01
   -.153E+03 -.335E+02 -.218E+03   0.156E+03 0.327E+02 0.219E+03   -.282E+01 0.825E+00 -.128E+01
   0.146E+03 0.206E+02 0.201E+03   -.148E+03 -.197E+02 -.202E+03   0.282E+01 -.923E+00 0.130E+01
   -.144E+03 -.160E+03 0.130E+03   0.146E+03 0.161E+03 -.130E+03   -.284E+01 -.158E+01 -.120E+00
   0.146E+03 0.164E+03 -.116E+03   -.149E+03 -.165E+03 0.116E+03   0.279E+01 0.158E+01 0.126E+00
   0.155E+03 0.176E+03 0.143E+03   -.158E+03 -.177E+03 -.143E+03   0.286E+01 0.150E+01 -.826E-01
   -.143E+03 -.164E+03 -.121E+03   0.146E+03 0.165E+03 0.121E+03   -.283E+01 -.158E+01 0.151E+00
   -.145E+03 0.183E+03 -.824E+02   0.148E+03 -.184E+03 0.839E+02   -.279E+01 0.667E+00 -.144E+01
   0.159E+03 -.192E+03 0.656E+02   -.162E+03 0.193E+03 -.670E+02   0.284E+01 -.686E+00 0.144E+01
   0.139E+03 0.292E+02 -.209E+03   -.142E+03 -.283E+02 0.211E+03   0.281E+01 -.900E+00 -.130E+01
   -.140E+03 -.242E+02 0.207E+03   0.143E+03 0.233E+02 -.208E+03   -.283E+01 0.924E+00 0.131E+01
   -.436E+02 0.558E+02 0.383E+02   0.417E+02 -.494E+02 -.407E+02   0.194E+01 -.647E+01 0.246E+01
   0.446E+02 -.517E+02 -.406E+02   -.427E+02 0.452E+02 0.430E+02   -.195E+01 0.649E+01 -.248E+01
   -.534E+02 -.290E+01 -.775E+02   0.513E+02 -.246E+01 0.733E+02   0.211E+01 0.540E+01 0.426E+01
   0.512E+02 -.133E+02 0.557E+02   -.493E+02 0.186E+02 -.513E+02   -.192E+01 -.540E+01 -.439E+01
   -.481E+02 -.554E+02 0.315E+02   0.462E+02 0.543E+02 -.247E+02   0.194E+01 0.109E+01 -.682E+01
   0.493E+02 0.607E+02 -.107E+02   -.474E+02 -.597E+02 0.381E+01   -.196E+01 -.104E+01 0.690E+01
   0.515E+02 0.693E+02 0.474E+02   -.493E+02 -.683E+02 -.406E+02   -.213E+01 -.101E+01 -.680E+01
   -.476E+02 -.571E+02 -.203E+02   0.457E+02 0.560E+02 0.135E+02   0.192E+01 0.111E+01 0.688E+01
   -.502E+02 0.412E+02 -.446E+02   0.482E+02 -.347E+02 0.471E+02   0.197E+01 -.650E+01 -.251E+01
   0.572E+02 -.570E+02 0.237E+02   -.552E+02 0.506E+02 -.262E+02   -.196E+01 0.643E+01 0.250E+01
   0.444E+02 -.478E+01 -.666E+02   -.425E+02 0.101E+02 0.623E+02   -.193E+01 -.535E+01 0.439E+01
   -.441E+02 0.914E+01 0.648E+02   0.422E+02 -.145E+02 -.604E+02   0.193E+01 0.538E+01 -.441E+01
   0.379E+02 -.336E+03 0.178E+03   -.367E+02 0.336E+03 -.178E+03   -.123E+01 0.321E+00 -.613E-01
   -.462E+01 0.872E+02 -.474E+02   0.465E+01 -.605E+02 0.320E+02   -.308E-01 -.267E+02 0.154E+02
   -.157E+01 -.660E+02 0.338E+02   0.162E+01 0.411E+02 -.193E+02   -.518E-01 0.251E+02 -.145E+02
   -.351E+02 -.178E+02 -.949E+02   0.350E+02 -.850E+01 0.819E+02   0.155E+00 0.264E+02 0.131E+02
   0.282E+01 0.585E+02 0.320E+02   -.290E+01 -.334E+02 -.174E+02   0.774E-01 -.252E+02 -.146E+02
   0.261E+02 0.920E+02 0.600E+02   -.258E+02 -.938E+02 -.308E+02   -.253E+00 0.182E+01 -.294E+02
   -.339E+01 0.325E+01 -.684E+02   0.347E+01 -.329E+01 0.394E+02   -.754E-01 0.395E-01 0.292E+02
   -.907E+02 0.358E+03 0.672E+02   0.113E+03 -.360E+03 -.839E+02   -.219E+02 0.192E+01 0.167E+02
   0.991E+02 -.326E+03 -.659E+02   -.122E+03 0.327E+03 0.824E+02   0.231E+02 -.150E+01 -.165E+02
   0.102E+03 0.101E+03 0.312E+03   -.125E+03 -.879E+02 -.321E+03   0.231E+02 -.134E+02 0.956E+01
   -.128E+03 -.935E+02 -.338E+03   0.152E+03 0.809E+02 0.347E+03   -.238E+02 0.126E+02 -.944E+01
   -.534E+02 -.740E+02 0.257E+03   0.750E+02 0.859E+02 -.251E+03   -.216E+02 -.118E+02 -.573E+01
   0.951E+02 0.223E+03 -.245E+03   -.118E+03 -.238E+03 0.238E+03   0.231E+02 0.150E+02 0.693E+01
   0.831E+02 0.222E+03 0.254E+03   -.106E+03 -.236E+03 -.247E+03   0.229E+02 0.145E+02 -.675E+01
   -.967E+02 -.219E+03 -.242E+03   0.120E+03 0.233E+03 0.235E+03   -.231E+02 -.148E+02 0.718E+01
   0.261E+02 -.270E+03 -.425E+02   -.476E+02 0.271E+03 0.292E+02   0.215E+02 -.107E+01 0.134E+02
   -.954E+02 0.322E+03 -.715E+02   0.119E+03 -.323E+03 0.880E+02   -.231E+02 0.152E+01 -.165E+02
   0.858E+02 0.126E+03 -.343E+03   -.108E+03 -.112E+03 0.353E+03   0.219E+02 -.136E+02 -.996E+01
   -.102E+03 -.109E+03 0.310E+03   0.125E+03 0.954E+02 -.320E+03   -.232E+02 0.135E+02 0.956E+01
   0.346E+01 0.690E+02 -.384E+02   -.348E+01 -.441E+02 0.240E+02   0.271E-01 -.251E+02 0.145E+02
   0.196E+00 -.582E+02 0.315E+02   -.165E+00 0.331E+02 -.170E+02   -.310E-01 0.252E+02 -.146E+02
   0.270E+02 -.422E+02 -.499E+02   -.271E+02 0.172E+02 0.356E+02   0.119E-01 0.252E+02 0.144E+02
   -.454E+01 0.603E+02 0.393E+02   0.461E+01 -.355E+02 -.248E+02   -.657E-01 -.249E+02 -.146E+02
   -.135E+02 0.596E+01 0.700E+02   0.136E+02 -.611E+01 -.410E+02   -.589E-01 0.155E+00 -.291E+02
   0.542E+01 -.107E+01 -.721E+02   -.558E+01 0.850E+00 0.433E+02   0.162E+00 0.223E+00 0.289E+02
   -.953E+02 0.331E+03 0.636E+02   0.119E+03 -.332E+03 -.799E+02   -.234E+02 0.138E+01 0.164E+02
   0.975E+02 -.324E+03 -.716E+02   -.121E+03 0.326E+03 0.880E+02   0.230E+02 -.158E+01 -.165E+02
   0.976E+02 0.990E+02 0.312E+03   -.121E+03 -.855E+02 -.322E+03   0.232E+02 -.136E+02 0.929E+01
   -.771E+02 -.936E+02 -.333E+03   0.100E+03 0.806E+02 0.343E+03   -.230E+02 0.130E+02 -.905E+01
   -.108E+03 -.209E+03 0.246E+03   0.131E+03 0.223E+03 -.239E+03   -.235E+02 -.148E+02 -.698E+01
   0.110E+03 0.213E+03 -.247E+03   -.134E+03 -.228E+03 0.240E+03   0.237E+02 0.150E+02 0.682E+01
   0.130E+03 0.256E+03 0.250E+03   -.154E+03 -.270E+03 -.244E+03   0.241E+02 0.142E+02 -.631E+01
   -.101E+03 -.217E+03 -.246E+03   0.125E+03 0.232E+03 0.239E+03   -.232E+02 -.149E+02 0.685E+01
   0.130E+03 -.307E+03 0.493E+02   -.154E+03 0.308E+03 -.655E+02   0.235E+02 -.131E+01 0.162E+02
   -.109E+03 0.319E+03 -.599E+02   0.133E+03 -.321E+03 0.763E+02   -.237E+02 0.155E+01 -.165E+02
   0.982E+02 0.110E+03 -.315E+03   -.121E+03 -.962E+02 0.324E+03   0.232E+02 -.134E+02 -.938E+01
   -.966E+02 -.101E+03 0.314E+03   0.120E+03 0.880E+02 -.324E+03   -.231E+02 0.135E+02 0.962E+01
   0.523E+02 -.490E+03 -.411E+03   -.527E+02 0.493E+03 0.413E+03   0.444E+00 -.246E+01 -.153E+01
   0.916E+00 0.505E+03 0.296E+03   -.955E+00 -.507E+03 -.297E+03   0.380E-01 0.204E+01 0.120E+01
   -.851E+02 0.863E+02 0.636E+03   0.855E+02 -.865E+02 -.638E+03   -.432E+00 0.119E+00 0.289E+01
   -.323E+01 -.239E+01 -.588E+03   0.325E+01 0.240E+01 0.590E+03   -.231E-01 -.661E-02 -.236E+01
   -.228E+02 0.541E+03 -.299E+03   0.229E+02 -.544E+03 0.300E+03   -.111E+00 0.207E+01 -.124E+01
   0.437E+01 -.518E+03 0.295E+03   -.440E+01 0.520E+03 -.296E+03   0.332E-01 -.205E+01 0.119E+01
   -.162E+01 -.512E+03 -.311E+03   0.161E+01 0.515E+03 0.312E+03   0.921E-02 -.207E+01 -.118E+01
   -.422E+01 0.525E+03 0.273E+03   0.433E+01 -.527E+03 -.275E+03   -.105E+00 0.207E+01 0.119E+01
   0.245E+02 0.253E+02 0.603E+03   -.245E+02 -.253E+02 -.605E+03   0.144E-01 -.308E-01 0.239E+01
   0.614E+01 0.286E+02 -.592E+03   -.626E+01 -.286E+02 0.594E+03   0.114E+00 0.137E-01 -.239E+01
   0.216E+02 0.542E+03 -.314E+03   -.217E+02 -.544E+03 0.315E+03   0.652E-01 0.211E+01 -.116E+01
   -.314E+01 -.518E+03 0.296E+03   0.317E+01 0.520E+03 -.297E+03   -.234E-01 -.207E+01 0.116E+01
   0.263E+03 -.116E+03 -.225E+03   -.303E+03 0.128E+03 0.246E+03   0.399E+02 -.117E+02 -.202E+02
   -.263E+03 0.138E+03 0.215E+03   0.303E+03 -.149E+03 -.235E+03   -.398E+02 0.117E+02 0.204E+02
   -.255E+03 0.115E+03 -.238E+03   0.296E+03 -.126E+03 0.258E+03   -.402E+02 0.111E+02 -.199E+02
   0.247E+03 -.152E+03 0.196E+03   -.287E+03 0.164E+03 -.216E+03   0.397E+02 -.120E+02 0.203E+02
   -.260E+03 -.241E+03 0.385E+02   0.300E+03 0.265E+03 -.389E+02   -.398E+02 -.233E+02 0.397E+00
   0.258E+03 0.252E+03 0.113E+02   -.298E+03 -.275E+03 -.116E+02   0.404E+02 0.225E+02 0.315E+00
   0.264E+03 -.121E+03 -.217E+03   -.304E+03 0.132E+03 0.237E+03   0.402E+02 -.114E+02 -.199E+02
   -.262E+03 0.128E+03 0.214E+03   0.303E+03 -.140E+03 -.234E+03   -.401E+02 0.116E+02 0.199E+02
   -.277E+03 0.105E+03 -.218E+03   0.318E+03 -.116E+03 0.236E+03   -.408E+02 0.110E+02 -.187E+02
   0.279E+03 -.131E+03 0.196E+03   -.319E+03 0.143E+03 -.216E+03   0.404E+02 -.113E+02 0.196E+02
   -.267E+03 -.242E+03 0.931E+01   0.307E+03 0.264E+03 -.933E+01   -.403E+02 -.229E+02 0.178E-01
   0.278E+03 0.242E+03 0.230E+02   -.319E+03 -.264E+03 -.226E+02   0.409E+02 0.215E+02 -.419E+00
   -.608E+02 -.778E+03 0.459E+03   0.616E+02 0.799E+03 -.471E+03   -.810E+00 -.210E+02 0.122E+02
 -----------------------------------------------------------------------------------------------
   0.211E+01 0.308E+02 -.180E+02   0.810E-12 0.341E-12 0.568E-13   -.211E+01 -.309E+02 0.180E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.77017      1.14455      5.91560         0.003927     -0.024213      0.013453
      0.00541     10.41740     13.73993        -0.002089     -0.005824      0.001607
      5.51107     -1.07194      6.03875        -0.020650     -0.002703     -0.019386
     -2.73183     12.39645     13.75995         0.002453      0.003035      0.003507
      0.00765     -0.04847      7.76504         0.016308      0.014731      0.014267
      2.74249     11.38936     12.01725        -0.000935     -0.000790     -0.007813
     10.97864      0.97395      6.01963         0.004484      0.002545     -0.005296
      8.23041     10.37076     13.76403        -0.000516     -0.003734      0.001768
     13.74449     -0.99950      6.01393         0.000284     -0.009037     -0.000391
      5.48573     12.33894     13.73312        -0.000680      0.003595      0.006576
      8.22026     -0.02710      7.73479        -0.000596     -0.000877      0.004915
     10.97352     11.38725     12.07373        -0.003009      0.000395     -0.004782
      4.92044     -4.31304      7.56723         0.003414      0.000521     -0.000782
     -2.19872     15.72769     12.12462        -0.002219      0.000471      0.003518
     -0.49252      3.07560      9.77452         0.006421      0.000713     -0.002153
      3.25828      8.31003      9.91948        -0.003125      0.003554     -0.000723
      2.30560      1.25283      2.40027        -0.001786     -0.000345      0.006360
      0.53391     10.14173     17.42640        -0.004212     -0.000684     -0.001688
      5.99957     -1.23461      2.32300        -0.003887      0.000053      0.001044
     -3.23268     12.66149     17.45547         0.004024      0.003769      0.001595
      3.22551      4.22579      7.58814         0.001387     -0.008269     -0.004590
     -0.52371      7.09423     12.13047         0.005018      0.001771     -0.000194
      0.58096     -3.01087      9.81791         0.000624      0.003320      0.000585
      2.19621     14.47661      9.94805         0.002360     -0.003555     -0.003339
     13.18822     -4.32792      7.64327         0.004898      0.000780     -0.000257
      6.02543     15.68216     12.14060        -0.003383     -0.001809      0.001385
      7.64937      3.01812      9.73342         0.009328      0.004119      0.002696
     11.51533      8.32700      9.97265        -0.004560      0.001827      0.001362
     10.42353      1.22721      2.33404         0.004731     -0.000069      0.001727
      8.79305     10.20305     17.51098        -0.004781      0.002847     -0.002498
     14.30340     -1.15939      2.38598        -0.007457     -0.003746     -0.000397
      4.94975     12.61632     17.43739         0.003576      0.000768     -0.002540
     11.52835      4.29140      7.64258        -0.003082     -0.002200     -0.001472
      7.67582      7.04951     12.04291         0.003113     -0.000392     -0.002226
      8.77942     -3.08532      9.79688        -0.002712      0.001720      0.000473
     10.42785     14.43333      9.97716         0.003892     -0.002617     -0.000542
      0.70854      3.55558      4.83172        -0.012171     -0.002778      0.002147
     -0.99159      3.06850      4.52452        -0.011711     -0.007057      0.004876
     -0.42729      4.69386      4.03401        -0.017101     -0.005422      0.005706
     -0.62286      4.29941      5.76994        -0.012795     -0.006180      0.004882
      3.35361     -2.78691      7.75700        -0.000157     -0.009016      0.011343
     -0.61229     14.22040     11.96057         0.003507      0.016392     -0.012931
     -3.34876      8.94605     11.35910         0.003037     -0.020613     -0.006767
      6.03812      2.37747      8.39521        -0.004742      0.019460      0.003638
      0.73316      0.32994      3.61624        -0.013310     -0.005978     -0.018656
      2.13046     11.02290     16.20582         0.003440      0.003693      0.020362
     -0.52219     -0.33694      3.60476         0.007396      0.003840     -0.021443
      3.36212     11.72973     16.20799        -0.004037     -0.003721      0.020710
     -2.11872      8.59295     11.97454        -0.003328     -0.016039     -0.012857
      4.79132      2.70611      7.79684         0.016080      0.015734      0.015678
      2.14910     -2.41290      8.40108         0.003366     -0.014066      0.002788
      0.61630     13.86463     11.34261        -0.002629      0.019114     -0.009178
      3.98169     -4.01353      8.02863         0.004526      0.007837     -0.002659
     -1.24925     15.44066     11.67740        -0.000125     -0.002543      0.002179
     -1.44600      3.31004      9.30504         0.003587     -0.003299     -0.005297
      4.21323      8.06520     10.38010        -0.000596      0.004341      0.002253
      1.35807      0.71836      2.41626        -0.000321      0.002076     -0.004426
      1.48850     10.66305     17.40239        -0.001059      0.001431     -0.002638
      6.95313     -0.71091      2.35422        -0.001221      0.000922      0.004137
     -4.18925     12.14316     17.44399        -0.000642      0.001514      0.001208
     -1.47695      7.37679     11.68881         0.003345      0.002880     -0.000099
      4.16707      3.94148      8.05309         0.002508      0.005022      0.000663
      1.52068     -3.26046      9.32935         0.000376      0.004109     -0.005297
      1.24686     14.71806     10.42166        -0.000501     -0.001798     -0.000360
      3.36229     -4.83676      8.94925        -0.004652     -0.002221      0.004425
     -0.62073     16.27330     10.77192         0.007000      0.002072     -0.006014
     -2.08875      4.50022      9.58595        -0.004309      0.008550     -0.002459
      4.84081      6.86633     10.09744         0.002532     -0.005292     -0.002332
      0.70136      0.39302      1.24047        -0.003503     -0.000812      0.004148
      2.11791     11.02847     18.57571         0.003719      0.004107      0.003733
      7.59024     -0.35038      1.18253         0.004794      0.004213     -0.005267
     -4.81242     11.79271     18.62676        -0.002927      0.000631      0.003326
     -2.10476      6.54494     10.78349        -0.003142     -0.000712     -0.007211
      4.81696      4.79608      8.92831         0.003618     -0.000947     -0.000306
      2.14203     -4.46809      9.58686         0.004729     -0.003686     -0.002459
      0.61071     15.91306     10.14695        -0.005487      0.002838      0.000854
     11.59990     -2.82135      7.80072         0.000350     -0.017780      0.014471
      7.61355     14.17591     11.98158         0.002868      0.014065     -0.012118
      4.85703      8.91832     11.29557         0.003098     -0.020551     -0.009940
     14.36694      2.45133      8.39400        -0.001236      0.021903      0.008793
      8.82884      0.34409      3.55556        -0.002608     -0.004778     -0.021161
     10.37556     11.07138     16.26240         0.002929      0.006489      0.020295
      7.59249     -0.35583      3.55345         0.002985      0.001795     -0.023025
     11.60969     11.77575     16.25177        -0.003024      0.000113      0.021783
      6.09059      8.56008     11.90347        -0.000642     -0.018242     -0.014231
     13.12830      2.79705      7.79017         0.005028      0.016114      0.012881
     10.36729     -2.46925      8.41265         0.003248     -0.020451      0.007601
      8.84195     13.82001     11.36430        -0.002237      0.019840     -0.008686
     12.23635     -4.04108      8.08518         0.002271      0.001842      0.001082
      6.97661     15.39528     11.69719        -0.000238     -0.003129      0.000014
      6.68989      3.25160      9.27732         0.003532      0.003885      0.001890
     12.46768      8.09012     10.44234         0.001220      0.001430      0.004575
      9.46794      0.70749      2.35891         0.001115     -0.002954      0.000912
      9.74823     10.72266     17.47004        -0.000689      0.005297      0.000135
     15.26861     -0.65852      2.40944        -0.003475     -0.001133     -0.001195
      3.99612     12.09338     17.40779         0.000616     -0.000840     -0.003880
      6.72171      7.34014     11.60782         0.002169      0.003957      0.000063
     12.48508      4.01149      8.07869         0.000020     -0.002256     -0.000772
      9.73174     -3.32422      9.32821        -0.001295      0.001651     -0.001141
      9.47644     14.67382     10.44684         0.000932     -0.005081      0.003673
     11.60352     -4.87479      8.98624        -0.003181     -0.003417      0.006547
      7.60713     16.22637     10.79222         0.004739     -0.001141     -0.003765
      6.06159      4.45164      9.53603        -0.002538      0.001597     -0.003219
     13.10596      6.89624     10.16929         0.003180     -0.004307     -0.000204
      8.83300      0.35174      1.18526        -0.002839     -0.003285     -0.006115
     10.39318     11.09342     18.63424         0.001546      0.005931      0.002900
     15.89958     -0.29396      1.23940         0.001772      0.002953     -0.001105
      3.35756     11.73393     18.57841        -0.003521     -0.002344      0.004476
      6.08162      6.51215     10.70615        -0.004396     -0.002769     -0.007984
     13.11696      4.84797      8.97745         0.005489      0.002820      0.004699
     10.36618     -4.51966      9.60217         0.006612     -0.008180     -0.000489
      8.84265     15.87006     10.17455        -0.004168      0.003721      0.002330
     -0.33104      3.90409      4.78910        -0.014270     -0.005374      0.004296
      2.75514     -0.81533      7.04686         0.000176      0.013559     -0.007856
      0.00592     12.27004     12.67821         0.000454      0.006619     -0.002997
      5.41185      0.72292      7.14837        -0.000022      0.003611      0.001626
     -2.73766     10.54220     12.69376        -0.000022     -0.008230     -0.002835
      0.11251     -0.09578      5.65856         0.000049     -0.001652     -0.001871
      2.75013     11.37482     14.15796        -0.000166     -0.000890      0.008582
      3.69059     -1.76240      6.91627         0.003305     -0.000608      0.005895
     -0.95366     13.19385     12.79579         0.000938      0.004152     -0.005390
     12.75358     10.17933     11.83479         0.001192     -0.009389      0.001219
      6.39067      1.13301      7.95778        -0.002235      0.009267     -0.002705
      1.09108      0.44961      4.93522        -0.001670      0.000114     -0.005231
      1.78884     10.81547     14.89916        -0.000492      0.002999      0.006986
      7.24991     -0.56769      4.85880         0.003373      0.003710     -0.006277
     -4.50346     11.97200     14.94136         0.000187     -0.000733      0.007890
      4.43907      1.62612      7.02782        -0.000019      0.006203      0.003391
     -1.77753      9.61972     12.80853        -0.000568     -0.004882     -0.005931
      1.81687     -1.17152      7.93158        -0.001816     -0.006690     -0.002265
      0.96271     12.63059     11.81702        -0.000322      0.006148     -0.000808
     10.98188     -0.87203      7.08240         0.001236     -0.006186      0.004363
      8.22994     12.22453     12.69913         0.000298      0.005795     -0.003331
     13.74541      0.84732      7.07358         0.002916      0.006649      0.004104
      5.48136     10.50509     12.63711         0.000045     -0.007871     -0.004560
      8.21607     -0.01624      5.60299         0.000629     -0.002267     -0.009776
     10.97939     11.40675     14.20907         0.001670      0.003196      0.012008
     11.94513     -1.79250      6.96998         0.000833     -0.003535      0.009448
      7.27115     13.14874     12.81591         0.001349      0.003795     -0.007596
      4.51690     10.15141     11.77979         0.000825     -0.007386     -0.000150
     -1.73637      1.21739      7.92133        -0.000215      0.007399     -0.000806
      9.17798      0.54096      4.86172         0.001639     -0.005247     -0.008305
     10.02173     10.85371     14.95931         0.000385      0.006169      0.007846
     -0.87364     -0.57857      4.90108         0.002828      0.001748     -0.006176
      3.70900     11.93490     14.90213        -0.000459     -0.004026      0.006144
     12.78035      1.76485      6.96587         0.001100      0.005162      0.005451
      6.44063      9.58099     12.74320         0.000643     -0.006566     -0.008114
     10.01990     -1.23663      7.93699         0.001116     -0.007761     -0.001373
      9.18698     12.58567     11.83872        -0.000442      0.007532      0.000351
      1.46327      1.95433      7.64225        -0.009467     -0.000373      0.012110
      1.35910      9.36785     11.97452        -0.001847     -0.004728      0.000679
      4.06998      0.03932      4.35679         0.004366     -0.008526     -0.004916
     -1.34950     11.41129     15.53223        -0.000088     -0.001236      0.003814
      6.88395     -2.10612      7.74892         0.010002     -0.010119      0.006972
     -4.11838     13.43724     12.02326         0.001276     -0.000481     -0.003385
      9.58846      2.00607      7.76625         0.003639      0.001755     -0.000705
      9.62664      9.31742     12.06672         0.005635     -0.002222      0.000623
     12.36602     -0.01746      4.24518         0.001078     -0.000642     -0.002622
      6.83304     11.30449     15.52705        -0.003921      0.000700      0.001395
     -1.36063     -2.05761      7.78646        -0.009935     -0.011599      0.011761
      4.12383     13.41633     11.99275         0.000392     -0.001244      0.000118
      1.53186     -5.31720     10.48854        -0.000877      0.001975      0.000401
      1.21294     16.75601      9.23613         0.002693     -0.000239     -0.002576
     -1.48333      5.34864     10.48721         0.005601      0.001469     -0.002658
      4.22371      6.01444      9.20020        -0.002851      0.000389     -0.002002
      1.29328      0.75934      0.04649         0.001696      0.003494      0.002104
      1.49721     10.68664     19.76042        -0.003648      0.000297     -0.000734
      9.75491     -5.36905     10.50007        -0.003185      0.000873     -0.000124
      9.45381     16.71987      9.27561         0.004084      0.001435     -0.000435
      6.69405      5.31409     10.40548         0.003643      0.003293     -0.000117
     12.49586      6.04246      9.27350         0.000398      0.000560     -0.001022
      9.44931      0.69996      0.00234         0.001348      0.000648     -0.000505
     12.50053     22.17710      0.06112        -0.007268      0.003272     -0.003560
      2.79653      2.58700      5.08265        -0.004523      0.015682     -0.006133
 -----------------------------------------------------------------------------------
    total drift:                               -0.008581     -0.010475     -0.001006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1296.87972181 eV

  energy  without entropy=    -1296.87972181  energy(sigma->0) =    -1296.87972181
 


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


    POTLOK:  cpu time    1.3984: real time    1.3995


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


 stress matrix after NEB project (eV)
     -2.51238     -0.68314     -0.86341
     -0.68314     -2.93082     -0.77850
     -0.86341     -0.77850     -3.78239
  FORCES: max atom, RMS     0.028453    0.011218
  FORCE total and by dimension    0.147969    0.024213
  Stress total and by dimension    5.731033    3.782393
 writing wavefunctions
     LOOP+:  cpu time  441.5618: real time  442.5994
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.326   6.376   5.060  11.761
  2        0.226   6.206   4.918  11.350
  3        0.233   6.215   4.916  11.364
  4        0.225   6.204   4.917  11.346
  5        0.233   6.215   4.916  11.363
  6        0.224   6.203   4.917  11.344
  7        0.223   6.201   4.916  11.340
  8        0.221   6.199   4.918  11.337
  9        0.223   6.202   4.916  11.342
 10        0.225   6.205   4.917  11.347
 11        0.224   6.203   4.916  11.342
 12        0.226   6.205   4.917  11.347
 13        0.633   0.048   0.000   0.681
 14        0.633   0.048   0.000   0.680
 15        0.633   0.047   0.000   0.681
 16        0.633   0.048   0.000   0.680
 17        0.629   0.048   0.000   0.678
 18        0.633   0.048   0.000   0.680
 19        0.633   0.047   0.000   0.681
 20        0.633   0.048   0.000   0.680
 21        0.629   0.048   0.000   0.678
 22        0.633   0.048   0.000   0.680
 23        0.633   0.048   0.000   0.681
 24        0.633   0.048   0.000   0.680
 25        0.633   0.048   0.000   0.681
 26        0.633   0.048   0.000   0.680
 27        0.633   0.048   0.000   0.681
 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   0.681
 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   0.681
 36        0.633   0.048   0.000   0.680
 37        0.630   0.046   0.000   0.677
 38        0.641   0.043   0.000   0.684
 39        0.641   0.043   0.000   0.684
 40        0.641   0.043   0.000   0.684
 41        0.868   1.800   0.000   2.667
 42        0.867   1.796   0.000   2.663
 43        0.867   1.797   0.000   2.664
 44        0.868   1.798   0.000   2.666
 45        0.864   1.789   0.000   2.652
 46        0.867   1.797   0.000   2.664
 47        0.869   1.799   0.000   2.668
 48        0.867   1.797   0.000   2.664
 49        0.868   1.797   0.000   2.665
 50        0.864   1.789   0.000   2.653
 51        0.867   1.799   0.000   2.666
 52        0.867   1.796   0.000   2.663
 53        0.863   1.799   0.000   2.661
 54        0.863   1.798   0.000   2.661
 55        0.862   1.800   0.000   2.662
 56        0.862   1.796   0.000   2.658
 57        0.862   1.791   0.000   2.653
 58        0.863   1.799   0.000   2.662
 59        0.862   1.799   0.000   2.661
 60        0.862   1.796   0.000   2.659
 61        0.863   1.799   0.000   2.662
 62        0.862   1.791   0.000   2.653
 63        0.862   1.797   0.000   2.660
 64        0.863   1.799   0.000   2.661
 65        0.851   1.739   0.000   2.590
 66        0.851   1.737   0.000   2.588
 67        0.852   1.737   0.000   2.589
 68        0.851   1.735   0.000   2.585
 69        0.850   1.732   0.000   2.582
 70        0.852   1.738   0.000   2.590
 71        0.852   1.737   0.000   2.589
 72        0.851   1.735   0.000   2.586
 73        0.852   1.738   0.000   2.590
 74        0.850   1.732   0.000   2.582
 75        0.851   1.738   0.000   2.589
 76        0.852   1.737   0.000   2.589
 77        0.867   1.796   0.000   2.664
 78        0.867   1.796   0.000   2.664
 79        0.866   1.794   0.000   2.660
 80        0.867   1.797   0.000   2.664
 81        0.868   1.797   0.000   2.664
 82        0.867   1.795   0.000   2.662
 83        0.867   1.796   0.000   2.664
 84        0.867   1.795   0.000   2.661
 85        0.867   1.795   0.000   2.662
 86        0.868   1.797   0.000   2.665
 87        0.868   1.797   0.000   2.665
 88        0.867   1.797   0.000   2.664
 89        0.863   1.799   0.000   2.662
 90        0.863   1.799   0.000   2.662
 91        0.864   1.803   0.000   2.667
 92        0.863   1.799   0.000   2.661
 93        0.863   1.799   0.000   2.662
 94        0.863   1.799   0.000   2.661
 95        0.864   1.804   0.000   2.669
 96        0.863   1.798   0.000   2.661
 97        0.863   1.799   0.000   2.661
 98        0.863   1.799   0.000   2.662
 99        0.863   1.799   0.000   2.662
100        0.863   1.799   0.000   2.662
101        0.852   1.738   0.000   2.590
102        0.852   1.738   0.000   2.590
103        0.852   1.739   0.000   2.592
104        0.852   1.738   0.000   2.590
105        0.852   1.738   0.000   2.590
106        0.852   1.738   0.000   2.590
107        0.853   1.740   0.000   2.593
108        0.852   1.738   0.000   2.590
109        0.852   1.738   0.000   2.590
110        0.852   1.738   0.000   2.590
111        0.852   1.738   0.000   2.590
112        0.852   1.738   0.000   2.590
113        0.841   1.806   0.000   2.647
114        1.259   2.544   0.000   3.803
115        1.258   2.567   0.000   3.825
116        1.258   2.576   0.000   3.834
117        1.258   2.566   0.000   3.825
118        1.258   2.577   0.000   3.835
119        1.258   2.566   0.000   3.824
120        1.247   2.617   0.000   3.864
121        1.250   2.609   0.000   3.858
122        1.250   2.610   0.000   3.860
123        1.250   2.612   0.000   3.862
124        1.244   2.610   0.000   3.854
125        1.250   2.610   0.000   3.860
126        1.248   2.611   0.000   3.859
127        1.250   2.608   0.000   3.858
128        1.244   2.611   0.000   3.854
129        1.250   2.611   0.000   3.861
130        1.247   2.616   0.000   3.863
131        1.250   2.608   0.000   3.858
132        1.258   2.567   0.000   3.825
133        1.258   2.566   0.000   3.825
134        1.258   2.567   0.000   3.825
135        1.258   2.566   0.000   3.824
136        1.258   2.567   0.000   3.824
137        1.258   2.567   0.000   3.824
138        1.250   2.607   0.000   3.857
139        1.250   2.610   0.000   3.859
140        1.250   2.607   0.000   3.856
141        1.248   2.611   0.000   3.859
142        1.250   2.608   0.000   3.858
143        1.250   2.604   0.000   3.854
144        1.250   2.612   0.000   3.862
145        1.250   2.610   0.000   3.860
146        1.250   2.608   0.000   3.858
147        1.251   2.604   0.000   3.855
148        1.250   2.609   0.000   3.858
149        1.250   2.610   0.000   3.860
150        1.600   3.528   0.000   5.128
151        1.596   3.542   0.000   5.138
152        1.600   3.528   0.000   5.128
153        1.596   3.542   0.000   5.138
154        1.597   3.541   0.000   5.137
155        1.596   3.541   0.000   5.138
156        1.596   3.541   0.000   5.137
157        1.596   3.542   0.000   5.138
158        1.596   3.541   0.000   5.137
159        1.596   3.542   0.000   5.138
160        1.597   3.541   0.000   5.138
161        1.596   3.541   0.000   5.138
162        1.560   3.585   0.000   5.144
163        1.560   3.585   0.000   5.145
164        1.560   3.586   0.000   5.146
165        1.559   3.581   0.000   5.140
166        1.559   3.581   0.000   5.140
167        1.560   3.586   0.000   5.146
168        1.560   3.586   0.000   5.146
169        1.560   3.586   0.000   5.146
170        1.560   3.587   0.000   5.147
171        1.560   3.586   0.000   5.146
172        1.560   3.586   0.000   5.146
173        1.560   3.588   0.000   5.148
174        1.598   3.295   0.000   4.893
------------------------------------------------
tot      167.891 387.932  59.141 614.964
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008  -0.011  -2.168  -2.187
  2       -0.029  -0.039  -4.262  -4.330
  3        0.031   0.041   4.236   4.308
  4        0.029   0.038   4.267   4.334
  5        0.031   0.041   4.238   4.309
  6        0.029   0.038   4.269   4.336
  7        0.029   0.038   4.273   4.340
  8        0.028   0.037   4.279   4.344
  9       -0.028  -0.038  -4.267  -4.334
 10       -0.029  -0.039  -4.266  -4.334
 11       -0.029  -0.038  -4.266  -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  -0.000   0.000  -0.001
 38        0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.001   0.005   0.000   0.006
 42        0.000   0.001   0.000   0.002
 43       -0.000  -0.002   0.000  -0.002
 44       -0.000  -0.001   0.000  -0.001
 45        0.001   0.004   0.000   0.004
 46       -0.000  -0.002   0.000  -0.002
 47        0.000  -0.001   0.000  -0.001
 48       -0.000  -0.002   0.000  -0.002
 49       -0.000  -0.002   0.000  -0.002
 50        0.001   0.004   0.000   0.004
 51        0.001   0.004   0.000   0.006
 52        0.000   0.001   0.000   0.002
 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  -0.002   0.000  -0.002
 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   0.000
 61        0.000  -0.001   0.000  -0.001
 62        0.000  -0.002   0.000  -0.002
 63       -0.000   0.001   0.000   0.001
 64       -0.000   0.001   0.000   0.001
 65       -0.000  -0.000   0.000  -0.000
 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   0.001   0.000   0.002
 70        0.000   0.001   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   0.001   0.000   0.002
 75       -0.000  -0.000   0.000  -0.000
 76       -0.000  -0.002   0.000  -0.002
 77       -0.000  -0.001   0.000  -0.001
 78       -0.000  -0.002   0.000  -0.002
 79        0.000   0.001   0.000   0.002
 80        0.000   0.001   0.000   0.002
 81        0.000   0.001   0.000   0.002
 82        0.000   0.001   0.000   0.001
 83        0.000   0.001   0.000   0.002
 84        0.000   0.002   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  -0.002
 88       -0.000  -0.002   0.000  -0.002
 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   0.001
 98       -0.000   0.001   0.000   0.001
 99        0.000  -0.001   0.000  -0.001
100        0.000  -0.001   0.000  -0.001
101        0.000   0.002   0.000   0.002
102        0.000   0.001   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       -0.000  -0.002   0.000  -0.002
110       -0.000  -0.002   0.000  -0.002
111        0.000   0.002   0.000   0.002
112        0.000   0.001   0.000   0.002
113       -0.000  -0.002   0.000  -0.003
114        0.004   0.026   0.000   0.030
115       -0.007   0.002   0.000  -0.005
116        0.010   0.004   0.000   0.014
117        0.007  -0.004   0.000   0.003
118        0.010   0.005   0.000   0.014
119        0.007  -0.004   0.000   0.003
120        0.004   0.010   0.000   0.014
121        0.003   0.005   0.000   0.008
122       -0.003  -0.005   0.000  -0.008
123       -0.003   0.001   0.000  -0.001
124        0.004   0.012   0.000   0.016
125       -0.003  -0.005   0.000  -0.008
126        0.002   0.002   0.000   0.003
127        0.003   0.004   0.000   0.007
128        0.004   0.011   0.000   0.015
129       -0.003  -0.005   0.000  -0.008
130        0.004   0.010   0.000   0.014
131        0.003   0.006   0.000   0.009
132        0.007  -0.001   0.000   0.007
133        0.007  -0.003   0.000   0.004
134       -0.007   0.002   0.000  -0.005
135       -0.007   0.001   0.000  -0.006
136       -0.007   0.002   0.000  -0.005
137       -0.007   0.001   0.000  -0.006
138       -0.003  -0.006   0.000  -0.009
139       -0.003  -0.005   0.000  -0.008
140        0.003   0.004   0.000   0.007
141        0.002   0.001   0.000   0.003
142        0.003   0.005   0.000   0.009
143        0.004   0.008   0.000   0.012
144       -0.003   0.001   0.000  -0.002
145       -0.003  -0.005   0.000  -0.008
146        0.003   0.006   0.000   0.009
147        0.004   0.008   0.000   0.012
148       -0.003  -0.005   0.000  -0.008
149       -0.003  -0.005   0.000  -0.008
150        0.003   0.035   0.000   0.038
151       -0.000   0.000   0.000  -0.000
152        0.003   0.034   0.000   0.037
153       -0.000  -0.001   0.000  -0.001
154       -0.000   0.004   0.000   0.004
155       -0.000  -0.001   0.000  -0.001
156        0.000  -0.001   0.000  -0.001
157       -0.000  -0.000   0.000  -0.000
158        0.000  -0.001   0.000  -0.000
159       -0.000   0.000   0.000   0.000
160        0.000   0.004   0.000   0.004
161       -0.000  -0.001   0.000  -0.001
162       -0.000  -0.002   0.000  -0.002
163       -0.000  -0.002   0.000  -0.002
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000   0.003   0.000   0.003
169        0.000   0.003   0.000   0.003
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000  -0.000   0.000  -0.000
174       -0.006  -0.471   0.000  -0.478
------------------------------------------------
tot        0.057  -0.271   2.068   1.854
 

 total amount of memory used by VASP on root node   416335. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      90059. kBytes
   fftplans  :      25042. kBytes
   grid      :      77523. kBytes
   one-center:        559. kBytes
   wavefun   :     193152. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      655.321
                            User time (sec):      649.043
                          System time (sec):        6.277
                         Elapsed time (sec):      659.025
  
                   Maximum memory used (kb):      687120.
                   Average memory used (kb):           0.
  
                          Minor page faults:       162274
                          Major page faults:            9
                 Voluntary context switches:         7284
