 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.29  17:25:09
 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 Na_pv 19Sep2006               
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 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 Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  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=           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  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  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 Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Mn_pv 02Aug2007               :
 energy of atom  3       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  6       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  7       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
 
 
 POSCAR: Na Mg Mn  H  C  N Cl                    
  positions in direct lattice
  velocities in cartesian coordinates
 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: Na Mg Mn  H  C  N Cl                    
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.981  0.980  0.365-
   2  0.365  0.982  0.980-
   3  0.980  0.364  0.980-
   4  0.865  0.001  0.503- 118 2.11 115 2.11 112 2.16 117 2.18 208 2.58   9 3.64
   5  0.139  0.002  0.504- 113 2.12 116 2.12 114 2.14 119 2.15 208 2.60  10 3.65
   6  0.503  0.138  0.003- 124 2.12 121 2.12 122 2.14 127 2.15 209 2.58  13 3.64
   7  0.000  0.502  0.866- 134 2.10 131 2.11 128 2.16 133 2.19 210 2.58  11 3.64
   8  0.002  0.503  0.139- 129 2.12 132 2.12 130 2.14 135 2.15 210 2.60  12 3.64
   9  0.001  0.864  0.503- 136 2.11 141 2.11 139 2.17 142 2.18 208 2.58   4 3.64
  10  0.002  0.138  0.504- 138 2.11 143 2.12 140 2.14 137 2.15 208 2.60   5 3.65
  11  0.864  0.502  0.002- 147 2.11 150 2.11 149 2.17 144 2.18 210 2.58   7 3.64
  12  0.138  0.503  0.003- 145 2.12 148 2.12 151 2.14 146 2.15 210 2.60   8 3.64
  13  0.503  0.002  0.139- 158 2.12 155 2.13 152 2.14 157 2.14 209 2.59   6 3.64
  14  0.501  0.000  0.867- 156 2.10 153 2.12 154 2.17 159 2.20 209 2.56
  15  0.504  0.862  0.003- 126 2.10 123 2.14 120 2.16 125 2.31 209 2.65
  16  0.891  0.729  0.271-  40 1.09
  17  0.106  0.268  0.737-  41 1.09
  18  0.104  0.265  0.267-  42 1.09
  19  0.893  0.731  0.732-  43 1.09
  20  0.110  0.729  0.729-  44 1.09
  21  0.901  0.265  0.266-  45 1.09
  22  0.890  0.271  0.729-  46 1.09
  23  0.107  0.736  0.269-  47 1.09
  24  0.271  0.891  0.733-  48 1.09
  25  0.737  0.106  0.268-  49 1.09
  26  0.265  0.103  0.265-  50 1.09
  27  0.732  0.893  0.732-  51 1.09
  28  0.728  0.110  0.729-  52 1.09
  29  0.265  0.900  0.267-  53 1.09
  30  0.728  0.889  0.272-  54 1.09
  31  0.268  0.107  0.736-  55 1.09
  32  0.729  0.270  0.891-  56 1.09
  33  0.266  0.739  0.105-  57 1.09
  34  0.265  0.265  0.105-  58 1.09
  35  0.732  0.732  0.894-  59 1.09
  36  0.726  0.726  0.113-  60 1.09
  37  0.266  0.266  0.900-  61 1.09
  38  0.270  0.727  0.892-  62 1.09
  39  0.737  0.267  0.107-  63 1.09
  40  0.843  0.752  0.249-  16 1.09  88 1.40 108 1.40
  41  0.153  0.244  0.761-  17 1.09 109 1.40  89 1.40
  42  0.151  0.241  0.243-  18 1.09 106 1.40  90 1.40
  43  0.845  0.754  0.755-  19 1.09  91 1.40 107 1.40
  44  0.157  0.752  0.753-  20 1.09 110 1.40  92 1.40
  45  0.853  0.242  0.243-  21 1.09  93 1.40 111 1.40
  46  0.842  0.248  0.753-  22 1.09 104 1.40  94 1.40
  47  0.153  0.760  0.245-  23 1.09  95 1.40 105 1.40
  48  0.247  0.843  0.755-  24 1.09  96 1.40  92 1.40
  49  0.761  0.153  0.245-  25 1.09  93 1.40  97 1.40
  50  0.241  0.150  0.242-  26 1.09  98 1.40  90 1.40
  51  0.755  0.846  0.755-  27 1.09  99 1.40  91 1.40
  52  0.751  0.157  0.752-  28 1.09 100 1.40  94 1.40
  53  0.242  0.852  0.244-  29 1.09  95 1.40 101 1.40
  54  0.751  0.842  0.249-  30 1.09  88 1.40 102 1.40
  55  0.245  0.154  0.760-  31 1.09 103 1.40  89 1.40
  56  0.752  0.248  0.844-  32 1.09 104 1.40 100 1.40
  57  0.243  0.762  0.153-  33 1.09 101 1.40 105 1.40
  58  0.241  0.241  0.152-  34 1.09 106 1.40  98 1.40
  59  0.755  0.755  0.846-  35 1.09 107 1.40  99 1.40
  60  0.750  0.750  0.160-  36 1.09 102 1.40 108 1.40
  61  0.243  0.243  0.852-  37 1.09 103 1.40 109 1.40
  62  0.247  0.751  0.845-  38 1.09  96 1.40 110 1.40
  63  0.760  0.244  0.154-  39 1.09 111 1.40  97 1.40
  64  0.846  0.846  0.340- 187 1.36 160 1.36  88 1.46
  65  0.153  0.154  0.666- 186 1.35 161 1.35  89 1.46
  66  0.150  0.149  0.336- 162 1.35 185 1.35  90 1.46
  67  0.848  0.847  0.663- 184 1.35 163 1.35  91 1.46
  68  0.156  0.845  0.661- 189 1.35 164 1.35  92 1.46
  69  0.855  0.149  0.335- 165 1.35 188 1.36  93 1.46
  70  0.844  0.156  0.659- 166 1.35 191 1.35  94 1.46
  71  0.150  0.854  0.336- 190 1.35 167 1.36  95 1.46
  72  0.340  0.843  0.849- 207 1.35 168 1.36  96 1.46
  73  0.666  0.153  0.154- 169 1.35 206 1.35  97 1.46
  74  0.335  0.150  0.150- 205 1.35 170 1.35  98 1.46
  75  0.663  0.849  0.848- 171 1.35 204 1.35  99 1.46
  76  0.659  0.155  0.845- 201 1.35 172 1.35 100 1.46
  77  0.332  0.858  0.149- 173 1.35 200 1.36 101 1.46
  78  0.656  0.842  0.159- 174 1.35 203 1.36 102 1.46
  79  0.335  0.150  0.855- 202 1.35 175 1.36 103 1.46
  80  0.845  0.340  0.846- 176 1.36 197 1.36 104 1.46
  81  0.153  0.666  0.153- 196 1.35 177 1.35 105 1.46
  82  0.150  0.335  0.151- 178 1.35 199 1.35 106 1.46
  83  0.848  0.662  0.849- 198 1.35 179 1.35 107 1.46
  84  0.844  0.658  0.157- 195 1.35 180 1.35 108 1.46
  85  0.149  0.335  0.856- 181 1.35 194 1.36 109 1.46
  86  0.155  0.658  0.845- 182 1.35 193 1.35 110 1.46
  87  0.855  0.334  0.150- 192 1.35 183 1.36 111 1.46
  88  0.813  0.813  0.279-  40 1.40  54 1.40  64 1.46
  89  0.185  0.185  0.729-  55 1.40  41 1.40  65 1.46
  90  0.181  0.180  0.273-  50 1.40  42 1.40  66 1.46
  91  0.815  0.815  0.725-  51 1.40  43 1.40  67 1.46
  92  0.187  0.813  0.724-  44 1.40  48 1.40  68 1.46
  93  0.822  0.182  0.274-  49 1.40  45 1.40  69 1.46
  94  0.812  0.188  0.722-  46 1.40  52 1.40  70 1.46
  95  0.183  0.821  0.274-  47 1.40  53 1.40  71 1.46
  96  0.277  0.812  0.815-  62 1.40  48 1.40  72 1.46
  97  0.730  0.184  0.185-  49 1.40  63 1.40  73 1.46
  98  0.271  0.181  0.182-  58 1.40  50 1.40  74 1.46
  99  0.725  0.816  0.816-  51 1.40  59 1.40  75 1.46
 100  0.721  0.187  0.813-  52 1.40  56 1.40  76 1.46
 101  0.272  0.823  0.183-  53 1.40  57 1.40  77 1.46
 102  0.720  0.811  0.190-  60 1.40  54 1.40  78 1.46
 103  0.274  0.183  0.822-  55 1.40  61 1.40  79 1.46
 104  0.812  0.278  0.813-  56 1.40  46 1.40  80 1.46
 105  0.184  0.730  0.184-  47 1.40  57 1.40  81 1.46
 106  0.181  0.272  0.182-  58 1.40  42 1.40  82 1.46
 107  0.815  0.725  0.816-  59 1.40  43 1.40  83 1.46
 108  0.812  0.721  0.189-  60 1.40  40 1.40  84 1.46
 109  0.183  0.274  0.822-  41 1.40  61 1.40  85 1.46
 110  0.187  0.721  0.814-  44 1.40  62 1.40  86 1.46
 111  0.822  0.273  0.183-  45 1.40  63 1.40  87 1.46
 112  0.867  0.918  0.424- 160 1.33 139 1.36   4 2.16
 113  0.135  0.085  0.579- 161 1.32 138 1.35   5 2.12
 114  0.132  0.081  0.424- 162 1.33 137 1.35   5 2.14
 115  0.868  0.918  0.578- 163 1.32 136 1.35   4 2.11
 116  0.136  0.916  0.577- 164 1.32 141 1.35   5 2.12
 117  0.880  0.075  0.416- 165 1.33 140 1.35   4 2.18
 118  0.864  0.087  0.573- 166 1.32 143 1.35   4 2.11
 119  0.132  0.923  0.423- 167 1.32 142 1.35   5 2.15
 120  0.427  0.858  0.918- 168 1.32 159 1.36  15 2.16
 121  0.579  0.134  0.086- 169 1.32 158 1.35   6 2.12
 122  0.423  0.134  0.083- 170 1.32 157 1.35   6 2.14
 123  0.581  0.872  0.920- 171 1.32 156 1.35  15 2.14
 124  0.574  0.137  0.917- 172 1.32 153 1.35   6 2.12
 125  0.407  0.891  0.072- 173 1.34 152 1.35  15 2.31
 126  0.567  0.859  0.093- 174 1.32 155 1.35  15 2.10
 127  0.421  0.130  0.925- 175 1.32 154 1.35   6 2.15
 128  0.917  0.423  0.868- 176 1.33 149 1.36   7 2.16
 129  0.084  0.579  0.135- 177 1.32 148 1.35   8 2.12
 130  0.082  0.424  0.134- 178 1.32 151 1.35   8 2.14
 131  0.918  0.578  0.869- 179 1.32 150 1.35   7 2.11
 132  0.916  0.574  0.137- 180 1.32 147 1.35   8 2.12
 133  0.075  0.415  0.882- 181 1.33 146 1.35   7 2.19
 134  0.087  0.571  0.865- 182 1.32 145 1.35   7 2.10
 135  0.924  0.421  0.132- 183 1.32 144 1.35   8 2.15
 136  0.919  0.868  0.578- 184 1.32 115 1.35   9 2.11
 137  0.082  0.132  0.424- 185 1.32 114 1.35  10 2.15
 138  0.084  0.135  0.580- 186 1.32 113 1.35  10 2.11
 139  0.918  0.868  0.423- 187 1.33 112 1.36   9 2.17
 140  0.924  0.131  0.422- 188 1.32 117 1.35  10 2.14
 141  0.088  0.864  0.574- 189 1.32 116 1.35   9 2.11
 142  0.076  0.879  0.417- 190 1.33 119 1.35   9 2.18
 143  0.916  0.136  0.576- 191 1.32 118 1.35  10 2.12
 144  0.881  0.415  0.076- 192 1.33 135 1.35  11 2.18
 145  0.136  0.574  0.917- 193 1.32 134 1.35  12 2.12
 146  0.131  0.421  0.925- 194 1.32 133 1.35  12 2.15
 147  0.864  0.572  0.089- 195 1.32 132 1.35  11 2.11
 148  0.135  0.579  0.085- 196 1.32 129 1.35  12 2.12
 149  0.867  0.423  0.919- 197 1.33 128 1.36  11 2.17
 150  0.868  0.578  0.920- 198 1.32 131 1.35  11 2.11
 151  0.133  0.423  0.084- 199 1.33 130 1.35  12 2.14
 152  0.420  0.926  0.133- 200 1.32 125 1.35  13 2.14
 153  0.572  0.087  0.865- 201 1.32 124 1.35  14 2.12
 154  0.416  0.075  0.880- 202 1.33 127 1.35  14 2.17
 155  0.572  0.914  0.139- 203 1.32 126 1.35  13 2.13
 156  0.578  0.919  0.867- 204 1.32 123 1.35  14 2.10
 157  0.423  0.083  0.133- 205 1.33 122 1.35  13 2.14
 158  0.579  0.084  0.136- 206 1.32 121 1.35  13 2.12
 159  0.422  0.915  0.875- 207 1.33 120 1.36  14 2.20
 160  0.821  0.905  0.372- 112 1.33  64 1.36
 161  0.179  0.095  0.633- 113 1.32  65 1.35
 162  0.175  0.091  0.369- 114 1.33  66 1.35
 163  0.824  0.907  0.631- 115 1.32  67 1.35
 164  0.180  0.905  0.631- 116 1.32  68 1.35
 165  0.837  0.085  0.362- 117 1.33  69 1.35
 166  0.819  0.099  0.625- 118 1.32  70 1.35
 167  0.179  0.908  0.373- 119 1.32  71 1.36
 168  0.377  0.813  0.902- 120 1.32  72 1.36
 169  0.633  0.178  0.096- 121 1.32  73 1.35
 170  0.369  0.176  0.093- 122 1.32  74 1.35
 171  0.634  0.827  0.910- 123 1.32  75 1.35
 172  0.628  0.180  0.905- 124 1.32  76 1.35
 173  0.352  0.848  0.081- 125 1.34  77 1.35
 174  0.619  0.814  0.105- 126 1.32  78 1.35
 175  0.371  0.177  0.910- 127 1.32  79 1.36
 176  0.905  0.371  0.822- 128 1.33  80 1.36
 177  0.095  0.633  0.179- 129 1.32  81 1.35
 178  0.092  0.369  0.177- 130 1.32  82 1.35
 179  0.907  0.630  0.824- 131 1.32  83 1.35
 180  0.905  0.628  0.181- 132 1.32  84 1.35
 181  0.085  0.360  0.838- 133 1.33  85 1.35
 182  0.098  0.624  0.819- 134 1.32  86 1.35
 183  0.909  0.371  0.179- 135 1.32  87 1.36
 184  0.907  0.823  0.631- 136 1.32  67 1.35
 185  0.092  0.175  0.370- 137 1.32  66 1.35
 186  0.095  0.179  0.633- 138 1.32  65 1.35
 187  0.906  0.822  0.371- 139 1.33  64 1.36
 188  0.910  0.178  0.372- 140 1.32  69 1.36
 189  0.099  0.819  0.627- 141 1.32  68 1.35
 190  0.086  0.836  0.363- 142 1.33  71 1.35
 191  0.905  0.180  0.629- 143 1.32  70 1.35
 192  0.837  0.361  0.086- 144 1.33  87 1.35
 193  0.179  0.628  0.906- 145 1.32  86 1.35
 194  0.178  0.371  0.910- 146 1.32  85 1.36
 195  0.818  0.624  0.100- 147 1.32  84 1.35
 196  0.178  0.633  0.095- 148 1.32  81 1.35
 197  0.821  0.371  0.906- 149 1.33  80 1.36
 198  0.823  0.630  0.908- 150 1.32  83 1.35
 199  0.175  0.368  0.093- 151 1.33  82 1.35
 200  0.374  0.907  0.182- 152 1.32  77 1.36
 201  0.625  0.098  0.820- 153 1.32  76 1.35
 202  0.362  0.087  0.835- 154 1.33  79 1.35
 203  0.628  0.904  0.181- 155 1.32  78 1.36
 204  0.629  0.906  0.821- 156 1.32  75 1.35
 205  0.368  0.091  0.175- 157 1.33  74 1.35
 206  0.633  0.094  0.180- 158 1.32  73 1.35
 207  0.367  0.907  0.832- 159 1.33  72 1.35
 208  0.001  0.001  0.507-   9 2.58   4 2.58  10 2.60   5 2.60
 209  0.509  0.002  0.003-  14 2.56   6 2.58  13 2.59  15 2.65
 210  0.001  0.506  0.002-  11 2.58   7 2.58  12 2.60   8 2.60
 

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      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    210
   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=  18962
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =               3  11   1  24  72  96   3
 NGX,Y,Z   is equivalent  to a cutoff of  12.66, 12.66, 12.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.32, 25.32, 25.32 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  141 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Mn  H  C  N Cl                    

 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.  35.16 35.15 35.16*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   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=  -0.817E-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 =  22.99 24.30 54.94  1.00 12.01 14.00 35.45
  Ionic Valenz
   ZVAL   =   7.00  2.00 13.00  1.00  4.00  5.00  7.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -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  1.00
   NELECT =     869.0000    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 =  0.45E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.19       217.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.826238  1.561364  9.288282  0.682669
  Thomas-Fermi vector in A             =   1.938235
 
 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          115
 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 :     6759.72
      direct lattice vectors                 reciprocal lattice vectors
    18.908780547  0.004796218 -0.011965031     0.052885508 -0.000013312  0.000033492
     0.004757119 18.906347626  0.003108770    -0.000013422  0.052892294 -0.000008784
    -0.011973987  0.003137007 18.908522228     0.000033467 -0.000008705  0.052886229

  length of vectors
    18.908784941 18.906348480 18.908526280     0.052885520  0.052892296  0.052886240


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6759.71
      direct lattice vectors                 reciprocal lattice vectors
    18.908697793  0.004673149 -0.011971536     0.052885739 -0.000012969  0.000033510
     0.004634129 18.906260649  0.003208530    -0.000013078  0.052892537 -0.000009063
    -0.011980392  0.003236820 18.908669845     0.000033485 -0.000008983  0.052885816

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.98103906  0.97964714  0.36530092
   0.36519225  0.98218463  0.98016050
   0.97989345  0.36394806  0.98001827
   0.86479264  0.00059929  0.50297983
   0.13875778  0.00187428  0.50441132
   0.50319840  0.13833274  0.00306211
   0.00024207  0.50166611  0.86559204
   0.00226185  0.50318720  0.13948172
   0.00122571  0.86449277  0.50327666
   0.00218701  0.13830602  0.50407989
   0.86449423  0.50195741  0.00168213
   0.13818814  0.50284436  0.00327375
   0.50286195  0.00229673  0.13928164
   0.50143185  0.00004266  0.86728561
   0.50350957  0.86173212  0.00260399
   0.89074554  0.72925039  0.27125813
   0.10625591  0.26763530  0.73713872
   0.10413119  0.26507954  0.26671138
   0.89277231  0.73103138  0.73231507
   0.11001085  0.72871655  0.72945896
   0.90050376  0.26511364  0.26606562
   0.88959460  0.27105175  0.72939127
   0.10684049  0.73569534  0.26868141
   0.27058924  0.89064327  0.73257052
   0.73688939  0.10599046  0.26823381
   0.26481397  0.10292909  0.26545900
   0.73191559  0.89290936  0.73157367
   0.72802868  0.11009974  0.72887840
   0.26504169  0.90018942  0.26666543
   0.72796811  0.88947239  0.27223155
   0.26840264  0.10731088  0.73620316
   0.72857161  0.27040267  0.89108790
   0.26556679  0.73871913  0.10527371
   0.26475407  0.26508025  0.10487396
   0.73186191  0.73240817  0.89381995
   0.72628390  0.72604629  0.11309337
   0.26606115  0.26591527  0.90034305
   0.27029112  0.72696796  0.89192640
   0.73665834  0.26709185  0.10688469
   0.84278729  0.75194152  0.24871344
   0.15347190  0.24432173  0.76061155
   0.15070852  0.24120728  0.24267849
   0.84548652  0.75444178  0.75537860
   0.15711611  0.75176990  0.75334215
   0.85261847  0.24243367  0.24341070
   0.84229306  0.24787530  0.75264183
   0.15333010  0.75995117  0.24488063
   0.24743516  0.84299133  0.75520862
   0.76060850  0.15286615  0.24461556
   0.24114137  0.14996763  0.24198873
   0.75500597  0.84554474  0.75495112
   0.75130995  0.15732936  0.75226926
   0.24238427  0.85243615  0.24373358
   0.75124404  0.84205946  0.24926577
   0.24475772  0.15410773  0.76005724
   0.75170151  0.24752399  0.84358599
   0.24262950  0.76170520  0.15283640
   0.24109843  0.24122373  0.15164115
   0.75498879  0.75524701  0.84628676
   0.75017528  0.75002368  0.15973298
   0.24345308  0.24335389  0.85238426
   0.24730928  0.75081397  0.84475472
   0.76046555  0.24354465  0.15381383
   0.84577649  0.84576216  0.34027860
   0.15347982  0.15365132  0.66590896
   0.14981859  0.14922830  0.33616890
   0.84793737  0.84729517  0.66268285
   0.15575079  0.84514481  0.66119898
   0.85524948  0.14908925  0.33532026
   0.84415860  0.15585892  0.65946740
   0.14992711  0.85401369  0.33631716
   0.33974670  0.84315502  0.84888234
   0.66585480  0.15270078  0.15401432
   0.33501504  0.14975029  0.15028687
   0.66306955  0.84884421  0.84810476
   0.65860738  0.15549675  0.84530325
   0.33214829  0.85780898  0.14886269
   0.65638752  0.84194056  0.15885111
   0.33539810  0.14989585  0.85474398
   0.84501843  0.33957468  0.84629271
   0.15269016  0.66613717  0.15333693
   0.14983071  0.33541112  0.15129689
   0.84760431  0.66229295  0.84873280
   0.84397792  0.65814798  0.15727124
   0.14943299  0.33458729  0.85565197
   0.15523130  0.65801916  0.84540023
   0.85512576  0.33429243  0.15008195
   0.81257428  0.81256568  0.27873240
   0.18455356  0.18471362  0.72948599
   0.18088764  0.18040194  0.27257208
   0.81539378  0.81496883  0.72489485
   0.18732794  0.81277070  0.72401587
   0.82205536  0.18219323  0.27381042
   0.81183228  0.18760818  0.72210519
   0.18268834  0.82120279  0.27446873
   0.27741462  0.81181182  0.81546057
   0.72965984  0.18366815  0.18471595
   0.27134747  0.18051384  0.18161235
   0.72490783  0.81573543  0.81568029
   0.72120364  0.18730530  0.81295601
   0.27194856  0.82291164  0.18258353
   0.71998064  0.81061640  0.18984235
   0.27404794  0.18334705  0.82152405
   0.81220955  0.27771726  0.81339022
   0.18351776  0.72994831  0.18425152
   0.18084402  0.27159500  0.18220798
   0.81529079  0.72459967  0.81609170
   0.81159843  0.72069379  0.18916260
   0.18288632  0.27352217  0.82203991
   0.18706866  0.72087350  0.81369056
   0.82192322  0.27279904  0.18313780
   0.86713938  0.91787236  0.42390695
   0.13514644  0.08482404  0.57949154
   0.13243358  0.08145016  0.42389800
   0.86845121  0.91821397  0.57832682
   0.13640994  0.91640435  0.57677973
   0.88045183  0.07518650  0.41630055
   0.86391288  0.08736545  0.57301235
   0.13241947  0.92306948  0.42300708
   0.42723615  0.85794452  0.91772398
   0.57899777  0.13447050  0.08563057
   0.42335859  0.13388075  0.08308462
   0.58076213  0.87183881  0.92031701
   0.57438311  0.13660039  0.91669902
   0.40732203  0.89098262  0.07197491
   0.56698232  0.85904026  0.09349863
   0.42080058  0.13041082  0.92506243
   0.91727850  0.42303927  0.86786990
   0.08427937  0.57929384  0.13544278
   0.08244467  0.42353833  0.13431331
   0.91819986  0.57756408  0.86922177
   0.91585821  0.57447640  0.13735336
   0.07477378  0.41454457  0.88184656
   0.08700623  0.57128935  0.86453792
   0.92425592  0.42090689  0.13246412
   0.91870858  0.86757309  0.57824536
   0.08232476  0.13218923  0.42409944
   0.08442203  0.13499384  0.57969677
   0.91837705  0.86765100  0.42348056
   0.92435978  0.13127257  0.42198552
   0.08765038  0.86433598  0.57415590
   0.07608261  0.87948771  0.41710692
   0.91588346  0.13624192  0.57562794
   0.88063740  0.41503054  0.07608441
   0.13568225  0.57384612  0.91675450
   0.13120151  0.42059196  0.92539438
   0.86361350  0.57174893  0.08870229
   0.13467560  0.57923589  0.08502478
   0.86664094  0.42302626  0.91859686
   0.86774947  0.57769751  0.91957919
   0.13255209  0.42332627  0.08369431
   0.41952119  0.92630019  0.13299106
   0.57228281  0.08691576  0.86546609
   0.41568442  0.07522915  0.87984093
   0.57238642  0.91388790  0.13926508
   0.57777317  0.91914790  0.86703273
   0.42318092  0.08264407  0.13260430
   0.57921843  0.08403616  0.13613557
   0.42208104  0.91548402  0.87502547
   0.82148453  0.90518547  0.37217845
   0.17894478  0.09547642  0.63300650
   0.17513742  0.09091682  0.36917283
   0.82362963  0.90659381  0.63069539
   0.17950524  0.90540067  0.63077004
   0.83677594  0.08534148  0.36183217
   0.81853216  0.09862828  0.62505753
   0.17897117  0.90826435  0.37325213
   0.37653151  0.81253426  0.90247840
   0.63275931  0.17798392  0.09580924
   0.36852279  0.17639148  0.09292462
   0.63357572  0.82728603  0.90961011
   0.62789614  0.17997827  0.90510261
   0.35215256  0.84757753  0.08111291
   0.61921372  0.81368252  0.10472956
   0.37126629  0.17742818  0.91047988
   0.90475570  0.37112813  0.82239657
   0.09452823  0.63322766  0.17877030
   0.09205274  0.36884910  0.17710267
   0.90665329  0.63002060  0.82435387
   0.90458169  0.62806663  0.18073899
   0.08521763  0.36046450  0.83779267
   0.09822870  0.62358095  0.81935151
   0.90942044  0.37119022  0.17911497
   0.90693372  0.82265198  0.63057717
   0.09200504  0.17507266  0.36953083
   0.09484700  0.17862716  0.63334909
   0.90600067  0.82229365  0.37138434
   0.90974020  0.17786352  0.37209739
   0.09874246  0.81923085  0.62655423
   0.08605022  0.83586099  0.36262415
   0.90452893  0.17957365  0.62925505
   0.83697121  0.36059363  0.08612983
   0.17885945  0.62761512  0.90578353
   0.17824664  0.37138912  0.91013577
   0.81810990  0.62370027  0.10016590
   0.17805428  0.63315532  0.09519391
   0.82119538  0.37109110  0.90609580
   0.82303149  0.63025773  0.90782177
   0.17519840  0.36848098  0.09311088
   0.37365275  0.90651773  0.18151315
   0.62461092  0.09773381  0.82028778
   0.36215409  0.08650380  0.83537875
   0.62773560  0.90395265  0.18057331
   0.62882945  0.90581291  0.82122748
   0.36815664  0.09131056  0.17510997
   0.63314288  0.09444521  0.17951149
   0.36712619  0.90701716  0.83172613
   0.00138875  0.00101431  0.50711833
   0.50918449  0.00182401  0.00258351
   0.00090336  0.50587629  0.00216038
 
 position of ions in cartesian coordinates  (Angst):
  18.55053844 18.52740057  6.89860797
   6.89827600 18.57435043 18.53207048
  18.51858681  6.88870261 18.52010430
  16.34615440  0.01705599  9.50025982
   2.61770954  0.03768368  9.53601828
   9.51548956  2.61778989  0.05230926
  -0.00340079  9.48739036 16.36862300
   0.04349232  9.51388053  2.63893039
   0.02126287 16.34598543  9.51889083
   0.03597575  2.61645351  9.53180967
  16.34889941  9.49433279  0.02302327
   2.61532216  9.50762330  0.06181154
   9.50684938  0.04627150  2.62760037
   9.47108009  0.00593223 16.39308980
   9.52482020 16.29463021  0.04589202
  16.84313299 13.79258454  5.12069970
   2.00161645  5.06282808 13.93776444
   1.96706126  5.01302197  5.04269625
  16.87594447 13.82771267 13.83858641
   2.07490313 13.78018441 13.79394006
  17.02550332  5.01748425  5.02095740
  16.81370486  5.13115340 13.78190970
   2.02050604 13.91066708  5.08137712
   5.11197765 16.84240711 13.85135719
  13.93097206  2.00826814  5.06341752
   5.00462029  1.94811607  5.01658881
  13.83511912 16.88746008 13.82699539
  13.75793066  2.08736222 13.77364490
   5.01270435 17.02140185  5.04187642
  13.76596095 16.82101964  5.14155130
   5.06686188  2.03245356 13.91763589
  13.76701718  5.11861669 16.84127852
   5.02379778 13.96808467  1.98968936
   5.00618188  5.01329825  1.98066780
  13.83139785 13.85347747 16.89433448
  13.73524256 13.73072178  2.13199562
   5.02137617  5.03158691 17.02179987
   5.10365390 13.74840335 16.86403614
  13.92930164  5.05359976  2.01304772
  15.93667891 14.22129018  4.69505731
   2.89402128  4.62235363 14.38096369
   2.84795589  4.56183289  4.58763819
  15.98166311 14.27016329 14.27532225
   2.96542985 14.21633984 14.24504396
  16.12021421  4.58838819  4.59308872
  15.91890166  4.69281746 14.22203732
   2.89996811 14.36940464  4.63085873
   4.67366440 15.94144301 14.27953908
  14.37997747  2.89455589  4.61669330
   4.55750501  2.83725581  4.57323029
  14.27122480 15.99215219 14.26860494
  14.19809583  2.98048696 14.21579969
   4.58432762 16.11838123  4.60839173
  14.20612975 15.92465387  4.70687642
   4.61970221  2.91717245 14.36910980
  14.20483532  4.68602628 15.94273978
   4.58962147 14.40270648  2.88937530
   4.55820908  4.56229184  2.86517512
  14.26937676 14.28523838 15.99534651
  14.18655510 14.18430758  3.01367044
   4.59435209  4.60477477 16.11517033
   4.66977349 14.19898614 15.97243842
  14.37879309  4.60866962  2.90005040
  15.99255096 15.99539745  6.42667497
   2.89487368  2.90781042 12.58999568
   2.82957145  2.82313523  6.35512837
  16.02955735 16.02540267 12.52284187
   2.94116086 15.98142276 12.50305937
  16.16841882  2.82388705  6.33064097
  15.95485463  2.95284048 12.45993818
   2.83497439 16.14805388  6.36012148
   6.41804220 15.94527430 16.04966666
  12.58938452  2.89069075  2.90469092
   6.33363881  2.83330921  2.83815969
  12.53171942 16.05438437 16.03111287
  12.44408056  2.94568617 15.97603837
   6.28281739 16.22009481  2.81346612
  12.41359062 15.92166747  2.99840347
   6.33244749  2.83827295 16.15839849
  15.96974991  6.42682469 15.99308959
   2.88851756 12.59543431  2.89961863
   2.83289998  6.34259254  2.86005051
  16.02015176 12.52826852 16.04020025
  15.95984103 12.44771575  2.96571461
   2.81694174  6.32922454 16.17836639
   2.92824198 12.44413551 15.98545732
  16.16917852  6.32482104  2.82863560
  15.36531674 15.36742085  5.26322131
   3.48182654  3.49543346 13.79186804
   3.41795916  3.41246446  5.15233182
  15.41329912 15.41426886 13.69946764
   3.53734004 15.36969513 13.69035550
  15.54165256  3.44941025  5.16808096
  15.34300440  3.55314437 13.64481162
   3.45503384 15.52768264  5.19016511
   5.23966981 15.35228516 15.41835881
  13.79563965  3.47657290  3.48454628
   5.12953382  3.41472860  3.43133575
  13.70123672 15.42861324 15.41717134
  13.62823809  3.54726832 15.36374979
   5.14394417 15.56013068  3.45168908
  13.61553894 15.32984419  3.58354377
   5.17294769  3.47031461 15.53109667
  15.34947370  5.25706612 15.37115221
   3.47136324 13.80211465  3.48399749
   3.41865009  5.13630841  3.44396417
  15.40982984 13.70600365 15.42358574
  15.34750009 13.63017336  3.56931494
   3.44961544  5.17476111 15.54222207
   3.53092649 13.63253474 15.38568882
  15.54067067  5.16215007  3.45387880
  16.39583874 17.35910266  8.00793214
   2.54891907  1.60617877 10.95597528
   2.49946921  1.54189004  8.01395343
  16.41879660 17.36605196 10.92776891
   2.57679873 17.32832283 10.90726900
  16.64364338  1.42703085  7.86132728
  16.32909344  1.65770270 10.82475169
   2.50321681 17.45383464  7.99972403
   8.07160705 16.22552530 17.35035947
  10.94775618  2.54539158  1.61263794
   8.00483668  2.53348723  1.56635818
  10.97463123 16.48896020 17.39759619
  10.85055740  2.58824496 17.32697589
   7.70533951 16.84740656  1.35883548
  10.72391133 16.24432654  1.76380751
   7.94636944  2.47051246 17.48693406
  17.33623844  8.00524950 16.40047722
   1.59475415 10.95315990  2.56181524
   1.55933467  8.00837959  2.53999635
  17.35437907 10.92675786 16.42650837
  17.31885001 10.86607414  2.58797670
   1.40529377  7.84064869 16.67480925
   1.63754750 10.80412432 16.34786942
  17.47696851  7.96266054  2.49495048
  17.36886216 16.40885874 10.92547001
   1.55221149  2.50094085  8.01851962
   1.59001848  2.55446396 10.96061879
  17.36444689 16.40984456  7.99910055
  17.47408782  2.48764212  7.96847071
   1.65459863 16.34365802 10.85807782
   1.43781875 16.62957373  7.88869925
  17.31199486  2.58203566 10.87373870
  16.65284263  7.85117401  1.42939717
   2.55733851 10.85286088 17.33463339
   2.47178074  7.95539002 17.49757788
  16.33153592 10.81410434  1.66867344
   2.54828882 10.95214775  1.60788220
  16.37813642  8.00491985 17.36025491
  16.39982145 10.92919652 17.37929690
   2.50740996  8.00445199  1.58226582
   7.93544823 17.51538264  2.51252447
  10.81122039  1.64871941 16.35810753
   7.84990810  1.42706231 16.63175195
  10.82580918 17.28146455  2.62928928
  10.91897671 17.38322072 16.39025206
   8.00064048  1.56494324  2.50254495
  10.95108390  1.59202198  2.56745342
   7.97491529 17.31322853 16.54323435
  15.53312033 17.11885873  7.03032938
   3.37650209  1.80795444 11.96737323
   3.30764706  1.72090312  6.97869980
  15.57059275 17.14630644 11.91848135
   3.39097943 17.12065951 11.92759630
  15.81848599  1.61864409  6.83196493
  15.47042975  1.87058719 11.80942709
   3.38397795 17.17399083  7.05832834
   7.11281078 15.36669213 17.06255369
  11.96440648  3.36836129  1.80459349
   6.96804299  3.33697775  1.75320624
  11.97318813 15.64684958 17.19437414
  11.86276873  3.40858255 17.10719960
   6.66183624 16.02653884  1.53214673
  11.71119303 15.38706307  1.97540187
   7.01013470  3.35915566 17.21193848
  17.09974508  7.02359670 15.54063208
   1.78828521 11.97303654  3.38111971
   1.74023914  6.97458629  3.34879510
  17.13683435 11.91832294 15.57842396
  17.10536020 11.87935152  3.40863631
   1.60304455  6.81810396 15.84152237
   1.85054056 11.79267970 15.49348953
  17.19565255  7.02277500  3.37707204
  17.14537370 15.55967224 11.91498845
   1.73611115  3.31158502  6.98672540
   1.78670723  3.37962896 11.97511589
  17.13083268 15.55208003  7.01404512
  17.19846848  3.36828004  7.02547956
   1.86349432 15.49110241 11.84857999
   1.62673891 15.80462880  6.85825575
  17.09685859  3.40139411 11.88801873
  15.82678894  6.82179305  1.61969440
   3.37415389 11.86960892 17.12683902
   3.36129542  7.02532184 17.20834431
  15.47122822 11.79613210  1.88613933
   3.36866145 11.97180714  1.79981401
  15.51871906  7.02275835 17.12426057
  15.55464971 11.92266694 17.15767984
   3.31342614  6.96776186  1.75963843
   7.06745692 17.14130079  3.43049290
  11.80127367  1.85335850 15.50326002
   6.83830097  1.63982848 15.79171332
  11.87185278 17.09402023  3.40967380
  11.88487383 17.13120595 15.52349008
   6.95973070  1.72866423  3.30694966
  11.97025966  1.78921379  3.38701510
   6.93626425 17.15275165 15.72513896
   0.02019210  0.02077434  9.58884475
   9.62803552  0.03693558  0.04276362
   0.01946207  9.56428404  0.04241137
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   91003

 maximum and minimum number of plane-waves per node :      9107     9093

 maximum number of plane-waves:     91003
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 142
 NGY is ok and might be reduce to 142
 NGZ is ok and might be reduce to 142

 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   188503. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39748. kBytes
   fftplans  :      14916. kBytes
   grid      :      54991. kBytes
   one-center:        326. kBytes
   wavefun   :      48522. kBytes
 
     INWAV:  cpu time    5.5927: real time    5.6099
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          841 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.094
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0132: real time    0.0132


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


    POTLOK:  cpu time    0.7213: real time    0.7227
    SETDIJ:  cpu time    0.0412: real time    0.0413
    TRIAL :  cpu time    9.9918: real time   10.0117
    CORREC:  cpu time    3.4886: real time    3.4900
    CHARGE:  cpu time    0.9449: real time    0.9453
    --------------------------------------------
      LOOP:  cpu time   15.1964: real time   15.2715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1571569E+04  (-0.4554044E-04)
 number of electron     868.9999996 magnetization       4.9999997
 augmentation part       44.4985207 magnetization       3.0919389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       535.73110779
  Ewald energy   TEWEN  =     51679.70267762
  -Hartree energ DENC   =    -88137.64917944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2685.82763250
  PAW double counting   =     84583.15994852   -84513.32888726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10500.84589235
  atomic energy  EATOM  =     42095.83317286
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.56941976 eV

  energy without entropy =    -1571.56941976  energy(sigma->0) =    -1571.56941976


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




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


    POTLOK:  cpu time    0.7018: real time    0.7021
    SETDIJ:  cpu time    0.0407: real time    0.0407
    TRIAL :  cpu time    9.9435: real time    9.9563
    CORREC:  cpu time    3.5032: real time    3.5045
    CHARGE:  cpu time    0.9442: real time    0.9445
    --------------------------------------------
      LOOP:  cpu time   15.1341: real time   15.1490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4551191E-04  (-0.1498542E-05)
 number of electron     868.9999996 magnetization       4.9999997
 augmentation part       44.4985242 magnetization       3.0919393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       535.73110779
  Ewald energy   TEWEN  =     51679.70267762
  -Hartree energ DENC   =    -88137.65575523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2685.82794349
  PAW double counting   =     84583.06360208   -84513.23212071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10500.84009318
  atomic energy  EATOM  =     42095.83317286
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.56946527 eV

  energy without entropy =    -1571.56946527  energy(sigma->0) =    -1571.56946527


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




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


    POTLOK:  cpu time    0.7063: real time    0.7065
    SETDIJ:  cpu time    0.0439: real time    0.0439
    TRIAL :  cpu time    9.8105: real time    9.8176
    CORREC:  cpu time    3.5836: real time    3.5880
    CHARGE:  cpu time    0.9975: real time    0.9978
    --------------------------------------------
      LOOP:  cpu time   15.1424: real time   15.1544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1495428E-05  (-0.9706291E-07)
 number of electron     868.9999996 magnetization       4.9999997
 augmentation part       44.4985235 magnetization       3.0919387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       535.73110779
  Ewald energy   TEWEN  =     51679.70267762
  -Hartree energ DENC   =    -88137.65414062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2685.82787376
  PAW double counting   =     84583.05911230   -84513.22790201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10500.84136847
  atomic energy  EATOM  =     42095.83317286
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.56946677 eV

  energy without entropy =    -1571.56946677  energy(sigma->0) =    -1571.56946677


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7143: real time    0.7147
    SETDIJ:  cpu time    0.0409: real time    0.0409
    TRIAL :  cpu time    9.8941: real time    9.8986
    CORREC:  cpu time    3.5098: real time    3.5109
    CHARGE:  cpu time    0.9448: real time    0.9452
    --------------------------------------------
      LOOP:  cpu time   15.1044: real time   15.1107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9398354E-07  (-0.2788578E-07)
 number of electron     868.9999996 magnetization       4.9999997
 augmentation part       44.4985211 magnetization       3.0919386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       535.73110779
  Ewald energy   TEWEN  =     51679.70267762
  -Hartree energ DENC   =    -88137.65228075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2685.82778690
  PAW double counting   =     84583.05713082   -84513.22599945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10500.84306264
  atomic energy  EATOM  =     42095.83317286
  ---------------------------------------------------
  free energy    TOTEN  =     -1571.56946686 eV

  energy without entropy =    -1571.56946686  energy(sigma->0) =    -1571.56946686


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


  average scaling for gradient   0.9723


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  0.9577  0.5201  0.6991  0.7089  0.9406
  (the norm of the test charge is              1.0000)
       1 -53.9380       2 -53.6715       3 -53.9112       4 -44.2313       5 -44.0824
       6 -44.0459       7 -44.2346       8 -44.0766       9 -44.2461      10 -44.0754
      11 -44.2390      12 -44.0727      13 -44.0686      14 -44.2516      15 -77.7706
      16 -40.0354      17 -40.0996      18 -40.0997      19 -39.7694      20 -39.9213
      21 -40.1492      22 -40.0014      23 -40.0943      24 -40.0180      25 -40.1006
      26 -40.1055      27 -39.7734      28 -39.9202      29 -40.1407      30 -40.0540
      31 -40.0921      32 -39.9972      33 -40.1009      34 -40.0935      35 -39.7825
      36 -39.9716      37 -40.1486      38 -39.9875      39 -40.1001      40 -56.9831
      41 -57.0574      42 -57.0450      43 -56.7126      44 -56.9021      45 -57.0877
      46 -56.9388      47 -57.0512      48 -56.9532      49 -57.0559      50 -57.0497
      51 -56.7146      52 -56.9026      53 -57.0795      54 -56.9938      55 -57.0524
      56 -56.9361      57 -57.0561      58 -57.0402      59 -56.7190      60 -56.9542
      61 -57.0877      62 -56.9304      63 -57.0596      64 -58.6043      65 -58.2183
      66 -58.3864      67 -58.0742      68 -58.1795      69 -58.5459      70 -58.1784
      71 -58.5454      72 -58.5905      73 -58.2136      74 -58.3759      75 -58.1362
      76 -58.1596      77 -58.5183      78 -58.3104      79 -58.5409      80 -58.5867
      81 -58.2115      82 -58.3816      83 -58.0706      84 -58.2013      85 -58.5494
      86 -58.1765      87 -58.5423      88 -57.4240      89 -57.4147      90 -57.4492
      91 -57.1080      92 -57.3015      93 -57.4813      94 -57.2977      95 -57.4736
      96 -57.3798      97 -57.4169      98 -57.4453      99 -57.1185     100 -57.2943
     101 -57.4670     102 -57.3581     103 -57.4800     104 -57.3807     105 -57.4112
     106 -57.4445     107 -57.1105     108 -57.3386     109 -57.4826     110 -57.2902
     111 -57.4832     112 -73.6050     113 -73.1776     114 -73.3274     115 -73.0921
     116 -73.1602     117 -73.4968     118 -73.1741     119 -73.5095     120 -73.7213
     121 -73.1637     122 -73.3153     123 -73.2669     124 -73.1357     125 -73.4555
     126 -73.4728     127 -73.5039     128 -73.5985     129 -73.1680     130 -73.3257
     131 -73.0837     132 -73.1792     133 -73.4950     134 -73.1770     135 -73.4992
     136 -73.0928     137 -73.3268     138 -73.1775     139 -73.6033     140 -73.5076
     141 -73.1750     142 -73.4991     143 -73.1612     144 -73.4874     145 -73.1655
     146 -73.5082     147 -73.1922     148 -73.1668     149 -73.5969     150 -73.0850
     151 -73.3266     152 -73.4453     153 -73.1411     154 -73.5092     155 -73.2990
     156 -73.1593     157 -73.3107     158 -73.1714     159 -73.5839     160 -72.4519
     161 -72.0519     162 -72.2050     163 -71.9294     164 -72.0227     165 -72.3923
     166 -72.0226     167 -72.3725     168 -72.4359     169 -72.0472     170 -72.1861
     171 -71.9970     172 -72.0010     173 -72.3443     174 -72.1642     175 -72.3726
     176 -72.4393     177 -72.0431     178 -72.2005     179 -71.9230     180 -72.0435
     181 -72.3947     182 -72.0257     183 -72.3682     184 -71.9300     185 -72.2036
     186 -72.0526     187 -72.4506     188 -72.3742     189 -72.0217     190 -72.3925
     191 -72.0214     192 -72.3871     193 -72.0231     194 -72.3766     195 -72.0444
     196 -72.0416     197 -72.4368     198 -71.9244     199 -72.2008     200 -72.3365
     201 -71.9990     202 -72.3828     203 -72.1641     204 -71.9922     205 -72.1951
     206 -72.0487     207 -72.4611     208 -99.4538     209 -99.3965     210 -99.4456
 
 
 
 E-fermi :  -2.8987     XC(G=0):  -3.8060     alpha+bet : -2.8692


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.5925      1.00000
      2     -53.2371      1.00000
      3     -53.2242      1.00000
      4     -28.1341      1.00000
      5     -28.1221      1.00000
      6     -28.1090      1.00000
      7     -28.1017      1.00000
      8     -28.0961      1.00000
      9     -28.0736      1.00000
     10     -27.8746      1.00000
     11     -27.8630      1.00000
     12     -27.8299      1.00000
     13     -26.6328      1.00000
     14     -26.6287      1.00000
     15     -26.6201      1.00000
     16     -26.5619      1.00000
     17     -26.5586      1.00000
     18     -26.5563      1.00000
     19     -26.5558      1.00000
     20     -26.5492      1.00000
     21     -26.4898      1.00000
     22     -26.3985      1.00000
     23     -26.3971      1.00000
     24     -26.3882      1.00000
     25     -26.3578      1.00000
     26     -26.2435      1.00000
     27     -26.2353      1.00000
     28     -26.2312      1.00000
     29     -26.2300      1.00000
     30     -26.2253      1.00000
     31     -26.2153      1.00000
     32     -26.2068      1.00000
     33     -26.2054      1.00000
     34     -26.1794      1.00000
     35     -26.1308      1.00000
     36     -26.1212      1.00000
     37     -21.6706      1.00000
     38     -21.6515      1.00000
     39     -21.6423      1.00000
     40     -21.5577      1.00000
     41     -21.5561      1.00000
     42     -21.5536      1.00000
     43     -21.5493      1.00000
     44     -21.5424      1.00000
     45     -21.4986      1.00000
     46     -21.4075      1.00000
     47     -21.3714      1.00000
     48     -21.3701      1.00000
     49     -21.3556      1.00000
     50     -21.2600      1.00000
     51     -21.2598      1.00000
     52     -21.2455      1.00000
     53     -21.2370      1.00000
     54     -21.2303      1.00000
     55     -21.2193      1.00000
     56     -21.2151      1.00000
     57     -21.2119      1.00000
     58     -21.1848      1.00000
     59     -21.1267      1.00000
     60     -21.1178      1.00000
     61     -20.3642      1.00000
     62     -20.3482      1.00000
     63     -20.3364      1.00000
     64     -20.2899      1.00000
     65     -20.2759      1.00000
     66     -20.2416      1.00000
     67     -20.2361      1.00000
     68     -19.9941      1.00000
     69     -19.9447      1.00000
     70     -19.9365      1.00000
     71     -19.8946      1.00000
     72     -19.8120      1.00000
     73     -19.7890      1.00000
     74     -19.7885      1.00000
     75     -19.7744      1.00000
     76     -19.7685      1.00000
     77     -19.6795      1.00000
     78     -19.6666      1.00000
     79     -19.6630      1.00000
     80     -19.5899      1.00000
     81     -19.5344      1.00000
     82     -19.5237      1.00000
     83     -19.4894      1.00000
     84     -19.4446      1.00000
     85     -19.3181      1.00000
     86     -19.1641      1.00000
     87     -19.1364      1.00000
     88     -18.9554      1.00000
     89     -18.9466      1.00000
     90     -18.9278      1.00000
     91     -18.8817      1.00000
     92     -18.8643      1.00000
     93     -18.8177      1.00000
     94     -18.7961      1.00000
     95     -18.6312      1.00000
     96     -17.1060      1.00000
     97     -17.1016      1.00000
     98     -17.0883      1.00000
     99     -17.0662      1.00000
    100     -17.0636      1.00000
    101     -17.0370      1.00000
    102     -17.0209      1.00000
    103     -17.0136      1.00000
    104     -17.0098      1.00000
    105     -16.9799      1.00000
    106     -16.9736      1.00000
    107     -16.9477      1.00000
    108     -16.8948      1.00000
    109     -16.8885      1.00000
    110     -16.7408      1.00000
    111     -16.7244      1.00000
    112     -14.7242      1.00000
    113     -14.7212      1.00000
    114     -14.7044      1.00000
    115     -14.7008      1.00000
    116     -14.6907      1.00000
    117     -14.6806      1.00000
    118     -14.6423      1.00000
    119     -14.6386      1.00000
    120     -14.6237      1.00000
    121     -14.6146      1.00000
    122     -14.6002      1.00000
    123     -14.5895      1.00000
    124     -14.5831      1.00000
    125     -14.5746      1.00000
    126     -14.3834      1.00000
    127     -14.3626      1.00000
    128     -14.3612      1.00000
    129     -14.3556      1.00000
    130     -14.3417      1.00000
    131     -14.2866      1.00000
    132     -14.2550      1.00000
    133     -14.2187      1.00000
    134     -14.2037      1.00000
    135     -14.1563      1.00000
    136     -14.0963      1.00000
    137     -14.0808      1.00000
    138     -14.0403      1.00000
    139     -14.0120      1.00000
    140     -13.9794      1.00000
    141     -13.9569      1.00000
    142     -13.9227      1.00000
    143     -13.8022      1.00000
    144     -13.8004      1.00000
    145     -13.7597      1.00000
    146     -13.7327      1.00000
    147     -13.7083      1.00000
    148     -13.6916      1.00000
    149     -13.6863      1.00000
    150     -13.6615      1.00000
    151     -13.6390      1.00000
    152     -13.6182      1.00000
    153     -13.5984      1.00000
    154     -13.5753      1.00000
    155     -13.5633      1.00000
    156     -13.5565      1.00000
    157     -13.5502      1.00000
    158     -13.4158      1.00000
    159     -13.3961      1.00000
    160     -12.6267      1.00000
    161     -12.6202      1.00000
    162     -12.5723      1.00000
    163     -12.5567      1.00000
    164     -12.5424      1.00000
    165     -12.5325      1.00000
    166     -12.4821      1.00000
    167     -12.4703      1.00000
    168     -12.4517      1.00000
    169     -12.4440      1.00000
    170     -12.4290      1.00000
    171     -12.4205      1.00000
    172     -12.3883      1.00000
    173     -12.3742      1.00000
    174     -12.2319      1.00000
    175     -12.2065      1.00000
    176     -11.7432      1.00000
    177     -11.6196      1.00000
    178     -11.6012      1.00000
    179     -11.5419      1.00000
    180     -11.4689      1.00000
    181     -11.4437      1.00000
    182     -11.4149      1.00000
    183     -11.2663      1.00000
    184     -10.6391      1.00000
    185     -10.6125      1.00000
    186     -10.6033      1.00000
    187     -10.5917      1.00000
    188     -10.5606      1.00000
    189     -10.5433      1.00000
    190     -10.4783      1.00000
    191     -10.4732      1.00000
    192     -10.4611      1.00000
    193     -10.4522      1.00000
    194     -10.4419      1.00000
    195     -10.4094      1.00000
    196     -10.3973      1.00000
    197     -10.3687      1.00000
    198     -10.2732      1.00000
    199     -10.2368      1.00000
    200     -10.2269      1.00000
    201     -10.2200      1.00000
    202     -10.1927      1.00000
    203     -10.1619      1.00000
    204     -10.0832      1.00000
    205     -10.0512      1.00000
    206     -10.0291      1.00000
    207     -10.0161      1.00000
    208      -9.9833      1.00000
    209      -9.9599      1.00000
    210      -9.9538      1.00000
    211      -9.9407      1.00000
    212      -9.9279      1.00000
    213      -9.9037      1.00000
    214      -9.8933      1.00000
    215      -9.8912      1.00000
    216      -9.8878      1.00000
    217      -9.8793      1.00000
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    458      -0.0207      0.00000
    459       0.0036      0.00000
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    463       0.0784      0.00000
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    480       0.7596      0.00000
    481       0.9055      0.00000
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    488       1.2159      0.00000
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    550       3.3241      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.8246      1.00000
      2     -48.5300      1.00000
      3     -48.5045      1.00000
      4     -28.1341      1.00000
      5     -28.1221      1.00000
      6     -28.1090      1.00000
      7     -28.1017      1.00000
      8     -28.0961      1.00000
      9     -28.0736      1.00000
     10     -27.8747      1.00000
     11     -27.8630      1.00000
     12     -27.8297      1.00000
     13     -26.6287      1.00000
     14     -26.6201      1.00000
     15     -26.6190      1.00000
     16     -26.5619      1.00000
     17     -26.5586      1.00000
     18     -26.5562      1.00000
     19     -26.5554      1.00000
     20     -26.5492      1.00000
     21     -26.4720      1.00000
     22     -26.3985      1.00000
     23     -26.3971      1.00000
     24     -26.3877      1.00000
     25     -26.3411      1.00000
     26     -26.2435      1.00000
     27     -26.2353      1.00000
     28     -26.2306      1.00000
     29     -26.2253      1.00000
     30     -26.2153      1.00000
     31     -26.2084      1.00000
     32     -26.2068      1.00000
     33     -26.2054      1.00000
     34     -26.1787      1.00000
     35     -26.1308      1.00000
     36     -26.1212      1.00000
     37     -21.6550      1.00000
     38     -21.6515      1.00000
     39     -21.6423      1.00000
     40     -21.5577      1.00000
     41     -21.5550      1.00000
     42     -21.5535      1.00000
     43     -21.5494      1.00000
     44     -21.5424      1.00000
     45     -21.4800      1.00000
     46     -21.3876      1.00000
     47     -21.3714      1.00000
     48     -21.3701      1.00000
     49     -21.3548      1.00000
     50     -21.2600      1.00000
     51     -21.2598      1.00000
     52     -21.2447      1.00000
     53     -21.2370      1.00000
     54     -21.2194      1.00000
     55     -21.2152      1.00000
     56     -21.2125      1.00000
     57     -21.2118      1.00000
     58     -21.1804      1.00000
     59     -21.1268      1.00000
     60     -21.1178      1.00000
     61     -20.3635      1.00000
     62     -20.3482      1.00000
     63     -20.3335      1.00000
     64     -20.2896      1.00000
     65     -20.2741      1.00000
     66     -20.2375      1.00000
     67     -20.2343      1.00000
     68     -19.9899      1.00000
     69     -19.9443      1.00000
     70     -19.9308      1.00000
     71     -19.8903      1.00000
     72     -19.8078      1.00000
     73     -19.7878      1.00000
     74     -19.7874      1.00000
     75     -19.7690      1.00000
     76     -19.7661      1.00000
     77     -19.6788      1.00000
     78     -19.6655      1.00000
     79     -19.6605      1.00000
     80     -19.5833      1.00000
     81     -19.5343      1.00000
     82     -19.5219      1.00000
     83     -19.4768      1.00000
     84     -19.4446      1.00000
     85     -19.3107      1.00000
     86     -19.1640      1.00000
     87     -19.1071      1.00000
     88     -18.9550      1.00000
     89     -18.9442      1.00000
     90     -18.9251      1.00000
     91     -18.8788      1.00000
     92     -18.8599      1.00000
     93     -18.8158      1.00000
     94     -18.7941      1.00000
     95     -18.6257      1.00000
     96     -17.1059      1.00000
     97     -17.1016      1.00000
     98     -17.0854      1.00000
     99     -17.0661      1.00000
    100     -17.0632      1.00000
    101     -17.0364      1.00000
    102     -17.0192      1.00000
    103     -17.0135      1.00000
    104     -17.0090      1.00000
    105     -16.9761      1.00000
    106     -16.9736      1.00000
    107     -16.9448      1.00000
    108     -16.8945      1.00000
    109     -16.8884      1.00000
    110     -16.7355      1.00000
    111     -16.7240      1.00000
    112     -14.7236      1.00000
    113     -14.7198      1.00000
    114     -14.7039      1.00000
    115     -14.7004      1.00000
    116     -14.6866      1.00000
    117     -14.6770      1.00000
    118     -14.6394      1.00000
    119     -14.6366      1.00000
    120     -14.6224      1.00000
    121     -14.6101      1.00000
    122     -14.5950      1.00000
    123     -14.5890      1.00000
    124     -14.5785      1.00000
    125     -14.5728      1.00000
    126     -14.3823      1.00000
    127     -14.3574      1.00000
    128     -14.3563      1.00000
    129     -14.3529      1.00000
    130     -14.3377      1.00000
    131     -14.2831      1.00000
    132     -14.2523      1.00000
    133     -14.2159      1.00000
    134     -14.2030      1.00000
    135     -14.1525      1.00000
    136     -14.0948      1.00000
    137     -14.0739      1.00000
    138     -14.0346      1.00000
    139     -14.0062      1.00000
    140     -13.9734      1.00000
    141     -13.9532      1.00000
    142     -13.9204      1.00000
    143     -13.8006      1.00000
    144     -13.7973      1.00000
    145     -13.7563      1.00000
    146     -13.7207      1.00000
    147     -13.7019      1.00000
    148     -13.6901      1.00000
    149     -13.6834      1.00000
    150     -13.6573      1.00000
    151     -13.6372      1.00000
    152     -13.6142      1.00000
    153     -13.5961      1.00000
    154     -13.5735      1.00000
    155     -13.5606      1.00000
    156     -13.5554      1.00000
    157     -13.5494      1.00000
    158     -13.4048      1.00000
    159     -13.3918      1.00000
    160     -12.6261      1.00000
    161     -12.6186      1.00000
    162     -12.5700      1.00000
    163     -12.5554      1.00000
    164     -12.5400      1.00000
    165     -12.5276      1.00000
    166     -12.4803      1.00000
    167     -12.4688      1.00000
    168     -12.4475      1.00000
    169     -12.4399      1.00000
    170     -12.4248      1.00000
    171     -12.4200      1.00000
    172     -12.3864      1.00000
    173     -12.3735      1.00000
    174     -12.2219      1.00000
    175     -12.2037      1.00000
    176     -11.7382      1.00000
    177     -11.6175      1.00000
    178     -11.5955      1.00000
    179     -11.5364      1.00000
    180     -11.4648      1.00000
    181     -11.4394      1.00000
    182     -11.4124      1.00000
    183     -11.2554      1.00000
    184     -10.6164      1.00000
    185     -10.6042      1.00000
    186     -10.5869      1.00000
    187     -10.5598      1.00000
    188     -10.5577      1.00000
    189     -10.5325      1.00000
    190     -10.4748      1.00000
    191     -10.4676      1.00000
    192     -10.4557      1.00000
    193     -10.4490      1.00000
    194     -10.4380      1.00000
    195     -10.4055      1.00000
    196     -10.3933      1.00000
    197     -10.3505      1.00000
    198     -10.2665      1.00000
    199     -10.2306      1.00000
    200     -10.2203      1.00000
    201     -10.2064      1.00000
    202     -10.1801      1.00000
    203     -10.1555      1.00000
    204     -10.0645      1.00000
    205     -10.0492      1.00000
    206     -10.0241      1.00000
    207     -10.0093      1.00000
    208      -9.9787      1.00000
    209      -9.9587      1.00000
    210      -9.9409      1.00000
    211      -9.9338      1.00000
    212      -9.9204      1.00000
    213      -9.9032      1.00000
    214      -9.8912      1.00000
    215      -9.8867      1.00000
    216      -9.8839      1.00000
    217      -9.8635      1.00000
    218      -9.8558      1.00000
    219      -9.8330      1.00000
    220      -9.8311      1.00000
    221      -9.7949      1.00000
    222      -9.7879      1.00000
    223      -9.7706      1.00000
    224      -9.7558      1.00000
    225      -9.7396      1.00000
    226      -9.7331      1.00000
    227      -9.7066      1.00000
    228      -9.6944      1.00000
    229      -9.6431      1.00000
    230      -9.6176      1.00000
    231      -9.5951      1.00000
    232      -9.4224      1.00000
    233      -9.3524      1.00000
    234      -9.3434      1.00000
    235      -9.3006      1.00000
    236      -9.2772      1.00000
    237      -9.2650      1.00000
    238      -9.2544      1.00000
    239      -9.2283      1.00000
    240      -9.2175      1.00000
    241      -9.2054      1.00000
    242      -9.1380      1.00000
    243      -9.0158      1.00000
    244      -8.6652      1.00000
    245      -8.6448      1.00000
    246      -8.5683      1.00000
    247      -8.5667      1.00000
    248      -8.5486      1.00000
    249      -8.5376      1.00000
    250      -8.4070      1.00000
    251      -8.4013      1.00000
    252      -8.3351      1.00000
    253      -8.2424      1.00000
    254      -8.1875      1.00000
    255      -8.1758      1.00000
    256      -8.0633      1.00000
    257      -8.0491      1.00000
    258      -8.0401      1.00000
    259      -8.0277      1.00000
    260      -8.0129      1.00000
    261      -7.9612      1.00000
    262      -7.9391      1.00000
    263      -7.9351      1.00000
    264      -7.9274      1.00000
    265      -7.8953      1.00000
    266      -7.8826      1.00000
    267      -7.8487      1.00000
    268      -7.8190      1.00000
    269      -7.8119      1.00000
    270      -7.7938      1.00000
    271      -7.7669      1.00000
    272      -7.7493      1.00000
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    274      -7.6334      1.00000
    275      -7.6209      1.00000
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    278      -7.5893      1.00000
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    280      -7.4853      1.00000
    281      -7.4022      1.00000
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    283      -7.3172      1.00000
    284      -7.2874      1.00000
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    288      -7.1213      1.00000
    289      -7.1096      1.00000
    290      -7.0973      1.00000
    291      -7.0828      1.00000
    292      -7.0281      1.00000
    293      -7.0009      1.00000
    294      -6.9980      1.00000
    295      -6.9835      1.00000
    296      -6.9404      1.00000
    297      -6.9205      1.00000
    298      -6.9073      1.00000
    299      -6.8831      1.00000
    300      -6.8620      1.00000
    301      -6.8433      1.00000
    302      -6.8232      1.00000
    303      -6.8039      1.00000
    304      -6.7924      1.00000
    305      -6.7827      1.00000
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    309      -6.7286      1.00000
    310      -6.7084      1.00000
    311      -6.6315      1.00000
    312      -6.6063      1.00000
    313      -6.5840      1.00000
    314      -6.5724      1.00000
    315      -6.5588      1.00000
    316      -6.4922      1.00000
    317      -6.4855      1.00000
    318      -6.4523      1.00000
    319      -6.4439      1.00000
    320      -6.4149      1.00000
    321      -6.4089      1.00000
    322      -6.3979      1.00000
    323      -6.3707      1.00000
    324      -6.3610      1.00000
    325      -6.3263      1.00000
    326      -6.3225      1.00000
    327      -6.3028      1.00000
    328      -6.2750      1.00000
    329      -6.2611      1.00000
    330      -6.2538      1.00000
    331      -6.2461      1.00000
    332      -6.2438      1.00000
    333      -6.2330      1.00000
    334      -6.2241      1.00000
    335      -6.2104      1.00000
    336      -6.2065      1.00000
    337      -6.1991      1.00000
    338      -6.1534      1.00000
    339      -6.1368      1.00000
    340      -6.1334      1.00000
    341      -6.0871      1.00000
    342      -6.0279      1.00000
    343      -6.0208      1.00000
    344      -5.9887      1.00000
    345      -5.9544      1.00000
    346      -5.9496      1.00000
    347      -5.9478      1.00000
    348      -5.9337      1.00000
    349      -5.9269      1.00000
    350      -5.9114      1.00000
    351      -5.9085      1.00000
    352      -5.8783      1.00000
    353      -5.8756      1.00000
    354      -5.8702      1.00000
    355      -5.8242      1.00000
    356      -5.8118      1.00000
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    360      -5.7681      1.00000
    361      -5.6947      1.00000
    362      -5.6574      1.00000
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    364      -5.5679      1.00000
    365      -5.5639      1.00000
    366      -5.5526      1.00000
    367      -5.5309      1.00000
    368      -5.5193      1.00000
    369      -5.5171      1.00000
    370      -5.3990      1.00000
    371      -5.3836      1.00000
    372      -5.3786      1.00000
    373      -5.3696      1.00000
    374      -5.3561      1.00000
    375      -5.3492      1.00000
    376      -5.3354      1.00000
    377      -5.3088      1.00000
    378      -5.2991      1.00000
    379      -5.2839      1.00000
    380      -5.2237      1.00000
    381      -5.2211      1.00000
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    383      -5.2038      1.00000
    384      -5.1905      1.00000
    385      -5.1668      1.00000
    386      -5.1210      1.00000
    387      -5.1078      1.00000
    388      -5.0893      1.00000
    389      -5.0744      1.00000
    390      -5.0726      1.00000
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    392      -5.0502      1.00000
    393      -5.0155      1.00000
    394      -5.0106      1.00000
    395      -5.0043      1.00000
    396      -4.9860      1.00000
    397      -4.9843      1.00000
    398      -4.9650      1.00000
    399      -4.9545      1.00000
    400      -4.9278      1.00000
    401      -4.8905      1.00000
    402      -4.8766      1.00000
    403      -4.8570      1.00000
    404      -4.8499      1.00000
    405      -4.8404      1.00000
    406      -4.8355      1.00000
    407      -4.8261      1.00000
    408      -4.8063      1.00000
    409      -4.7924      1.00000
    410      -4.7869      1.00000
    411      -4.7599      1.00000
    412      -4.7497      1.00000
    413      -4.6420      1.00000
    414      -4.6181      1.00000
    415      -4.5982      1.00000
    416      -4.5801      1.00000
    417      -4.1354      1.00000
    418      -4.1310      1.00000
    419      -4.1054      1.00000
    420      -4.0403      1.00000
    421      -4.0373      1.00000
    422      -3.9838      1.00000
    423      -3.9541      1.00000
    424      -3.9384      1.00000
    425      -3.9322      1.00000
    426      -3.9199      1.00000
    427      -3.9179      1.00000
    428      -3.8667      1.00000
    429      -3.8109      1.00000
    430      -3.8054      1.00000
    431      -3.6669      1.00000
    432      -3.6506      1.00000
    433      -1.5518      0.00000
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    436      -1.2221      0.00000
    437      -0.6271      0.00000
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    447      -0.2469      0.00000
    448      -0.2338      0.00000
    449      -0.2139      0.00000
    450      -0.1995      0.00000
    451      -0.1900      0.00000
    452      -0.1533      0.00000
    453      -0.1346      0.00000
    454      -0.1072      0.00000
    455      -0.0820      0.00000
    456      -0.0710      0.00000
    457      -0.0215      0.00000
    458       0.0111      0.00000
    459       0.0495      0.00000
    460       0.0607      0.00000
    461       0.0714      0.00000
    462       0.0828      0.00000
    463       0.0922      0.00000
    464       0.1797      0.00000
    465       0.1847      0.00000
    466       0.2294      0.00000
    467       0.2411      0.00000
    468       0.2970      0.00000
    469       0.3275      0.00000
    470       0.3605      0.00000
    471       0.4292      0.00000
    472       0.4444      0.00000
    473       0.4894      0.00000
    474       0.5207      0.00000
    475       0.5786      0.00000
    476       0.6051      0.00000
    477       0.6945      0.00000
    478       0.7390      0.00000
    479       0.7605      0.00000
    480       0.7633      0.00000
    481       0.9134      0.00000
    482       1.0209      0.00000
    483       1.0494      0.00000
    484       1.1054      0.00000
    485       1.1753      0.00000
    486       1.1985      0.00000
    487       1.2141      0.00000
    488       1.2293      0.00000
    489       1.3389      0.00000
    490       1.3758      0.00000
    491       1.4060      0.00000
    492       1.4394      0.00000
    493       1.4401      0.00000
    494       1.4717      0.00000
    495       1.4802      0.00000
    496       1.4866      0.00000
    497       1.5798      0.00000
    498       1.6005      0.00000
    499       1.6441      0.00000
    500       1.8668      0.00000
    501       1.9374      0.00000
    502       1.9625      0.00000
    503       1.9788      0.00000
    504       2.0648      0.00000
    505       2.1235      0.00000
    506       2.1384      0.00000
    507       2.2780      0.00000
    508       2.3375      0.00000
    509       2.3808      0.00000
    510       2.3867      0.00000
    511       2.4102      0.00000
    512       2.4554      0.00000
    513       2.4643      0.00000
    514       2.4794      0.00000
    515       2.4914      0.00000
    516       2.5080      0.00000
    517       2.5897      0.00000
    518       2.6300      0.00000
    519       2.6383      0.00000
    520       2.6821      0.00000
    521       2.7165      0.00000
    522       2.7614      0.00000
    523       2.8133      0.00000
    524       2.8675      0.00000
    525       2.8811      0.00000
    526       2.9434      0.00000
    527       2.9653      0.00000
    528       2.9766      0.00000
    529       2.9951      0.00000
    530       3.0204      0.00000
    531       3.0496      0.00000
    532       3.0573      0.00000
    533       3.0730      0.00000
    534       3.0873      0.00000
    535       3.1167      0.00000
    536       3.1215      0.00000
    537       3.1341      0.00000
    538       3.1563      0.00000
    539       3.1667      0.00000
    540       3.1730      0.00000
    541       3.2061      0.00000
    542       3.2112      0.00000
    543       3.2222      0.00000
    544       3.2396      0.00000
    545       3.2564      0.00000
    546       3.2894      0.00000
    547       3.2980      0.00000
    548       3.3062      0.00000
    549       3.3099      0.00000
    550       3.3349      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
-30.477   0.001  -0.006   5.055  -0.000   0.002   0.005   0.014
  0.001 -30.480   0.001  -0.000   5.056  -0.000  -0.020  -0.063
 -0.006   0.001 -30.478   0.002  -0.000   5.055   0.004   0.013
  5.055  -0.000   0.002   5.676   0.000  -0.000  -0.000   0.000
 -0.000   5.056  -0.000   0.000   5.676   0.000   0.002   0.000
  0.002  -0.000   5.055  -0.000   0.000   5.676  -0.000   0.000
  0.005  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.014  -0.063   0.013   0.000   0.000   0.000   7.111  35.161
 pseudopotential strength for first ion, spin component:           2
-30.477   0.001  -0.006   5.055  -0.000   0.002   0.005   0.014
  0.001 -30.480   0.001  -0.000   5.056  -0.000  -0.020  -0.063
 -0.006   0.001 -30.478   0.002  -0.000   5.055   0.004   0.013
  5.055  -0.000   0.002   5.676   0.000  -0.000  -0.000   0.000
 -0.000   5.056  -0.000   0.000   5.676   0.000   0.002   0.000
  0.002  -0.000   5.055  -0.000   0.000   5.676  -0.000   0.000
  0.005  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.014  -0.063   0.013   0.000   0.000   0.000   7.111  35.161
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.001  -0.015   0.005
 -0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.064  -0.022
  0.000  -0.000   2.000   0.001  -0.000  -0.005  -0.014   0.005
 -0.005  -0.000   0.001   0.008  -0.000  -0.001  -0.007   0.000
 -0.000  -0.005  -0.000  -0.000   0.012  -0.000   0.044  -0.000
  0.001  -0.000  -0.005  -0.001  -0.000   0.008  -0.007   0.000
 -0.015   0.064  -0.014  -0.007   0.044  -0.007   0.226  -0.001
  0.005  -0.022   0.005   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.988
  2        0.028   5.966   0.000   5.994
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.340
  5        0.143   0.149   0.053   0.344
  6        0.143   0.149   0.053   0.345
  7        0.142   0.146   0.052   0.340
  8        0.143   0.149   0.053   0.345
  9        0.142   0.146   0.052   0.339
 10        0.143   0.149   0.053   0.345
 11        0.142   0.146   0.052   0.339
 12        0.143   0.149   0.053   0.345
 13        0.143   0.149   0.053   0.345
 14        0.141   0.145   0.051   0.338
 15        0.229   6.188   4.896  11.312
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.685
 32        0.638   0.048   0.000   0.686
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.869   1.771   0.000   2.640
 41        0.870   1.771   0.000   2.641
 42        0.869   1.771   0.000   2.640
 43        0.869   1.771   0.000   2.640
 44        0.870   1.770   0.000   2.639
 45        0.869   1.771   0.000   2.641
 46        0.869   1.771   0.000   2.641
 47        0.870   1.771   0.000   2.640
 48        0.869   1.770   0.000   2.639
 49        0.870   1.771   0.000   2.641
 50        0.869   1.771   0.000   2.640
 51        0.870   1.772   0.000   2.641
 52        0.870   1.769   0.000   2.639
 53        0.870   1.771   0.000   2.641
 54        0.869   1.771   0.000   2.640
 55        0.870   1.771   0.000   2.641
 56        0.869   1.771   0.000   2.641
 57        0.869   1.769   0.000   2.639
 58        0.869   1.772   0.000   2.641
 59        0.869   1.771   0.000   2.640
 60        0.870   1.770   0.000   2.639
 61        0.869   1.771   0.000   2.641
 62        0.870   1.772   0.000   2.642
 63        0.870   1.770   0.000   2.640
 64        0.875   1.765   0.000   2.640
 65        0.874   1.776   0.000   2.650
 66        0.874   1.771   0.000   2.645
 67        0.874   1.771   0.000   2.645
 68        0.874   1.773   0.000   2.646
 69        0.875   1.770   0.000   2.645
 70        0.874   1.773   0.000   2.646
 71        0.875   1.769   0.000   2.644
 72        0.875   1.765   0.000   2.639
 73        0.874   1.776   0.000   2.650
 74        0.874   1.772   0.000   2.645
 75        0.874   1.769   0.000   2.643
 76        0.874   1.773   0.000   2.647
 77        0.875   1.767   0.000   2.642
 78        0.874   1.771   0.000   2.645
 79        0.875   1.769   0.000   2.644
 80        0.875   1.765   0.000   2.640
 81        0.874   1.775   0.000   2.649
 82        0.874   1.772   0.000   2.646
 83        0.874   1.771   0.000   2.644
 84        0.874   1.774   0.000   2.647
 85        0.875   1.769   0.000   2.644
 86        0.874   1.774   0.000   2.648
 87        0.875   1.769   0.000   2.644
 88        0.861   1.787   0.000   2.648
 89        0.863   1.785   0.000   2.648
 90        0.862   1.784   0.000   2.646
 91        0.862   1.786   0.000   2.648
 92        0.862   1.784   0.000   2.645
 93        0.862   1.788   0.000   2.650
 94        0.862   1.784   0.000   2.646
 95        0.862   1.787   0.000   2.649
 96        0.861   1.788   0.000   2.649
 97        0.863   1.785   0.000   2.648
 98        0.862   1.785   0.000   2.647
 99        0.862   1.786   0.000   2.648
100        0.862   1.784   0.000   2.646
101        0.862   1.787   0.000   2.648
102        0.862   1.785   0.000   2.647
103        0.862   1.787   0.000   2.649
104        0.861   1.788   0.000   2.649
105        0.862   1.784   0.000   2.646
106        0.862   1.785   0.000   2.647
107        0.862   1.785   0.000   2.647
108        0.862   1.785   0.000   2.647
109        0.862   1.787   0.000   2.649
110        0.862   1.786   0.000   2.649
111        0.862   1.787   0.000   2.649
112        1.266   2.574   0.000   3.840
113        1.264   2.583   0.000   3.847
114        1.266   2.578   0.000   3.844
115        1.263   2.586   0.000   3.849
116        1.264   2.582   0.000   3.846
117        1.265   2.574   0.000   3.839
118        1.262   2.584   0.000   3.846
119        1.268   2.577   0.000   3.845
120        1.264   2.568   0.000   3.832
121        1.264   2.582   0.000   3.846
122        1.266   2.579   0.000   3.845
123        1.261   2.578   0.000   3.839
124        1.264   2.583   0.000   3.846
125        1.266   2.555   0.000   3.821
126        1.258   2.577   0.000   3.835
127        1.268   2.575   0.000   3.843
128        1.266   2.575   0.000   3.841
129        1.264   2.583   0.000   3.847
130        1.266   2.579   0.000   3.845
131        1.263   2.585   0.000   3.848
132        1.264   2.582   0.000   3.846
133        1.265   2.573   0.000   3.838
134        1.262   2.585   0.000   3.847
135        1.268   2.576   0.000   3.844
136        1.263   2.586   0.000   3.849
137        1.266   2.578   0.000   3.844
138        1.264   2.584   0.000   3.848
139        1.266   2.573   0.000   3.839
140        1.268   2.578   0.000   3.845
141        1.262   2.584   0.000   3.846
142        1.265   2.574   0.000   3.839
143        1.264   2.582   0.000   3.846
144        1.265   2.573   0.000   3.838
145        1.264   2.583   0.000   3.847
146        1.268   2.576   0.000   3.844
147        1.262   2.584   0.000   3.846
148        1.264   2.583   0.000   3.847
149        1.266   2.574   0.000   3.840
150        1.263   2.585   0.000   3.848
151        1.266   2.579   0.000   3.845
152        1.268   2.577   0.000   3.846
153        1.263   2.581   0.000   3.844
154        1.264   2.576   0.000   3.840
155        1.265   2.577   0.000   3.842
156        1.263   2.587   0.000   3.850
157        1.266   2.579   0.000   3.845
158        1.263   2.583   0.000   3.846
159        1.265   2.570   0.000   3.835
160        1.280   2.560   0.000   3.841
161        1.279   2.567   0.000   3.846
162        1.279   2.565   0.000   3.844
163        1.279   2.566   0.000   3.845
164        1.279   2.567   0.000   3.846
165        1.279   2.561   0.000   3.840
166        1.279   2.565   0.000   3.844
167        1.280   2.564   0.000   3.845
168        1.281   2.561   0.000   3.842
169        1.279   2.567   0.000   3.846
170        1.279   2.565   0.000   3.844
171        1.279   2.567   0.000   3.845
172        1.279   2.568   0.000   3.846
173        1.278   2.558   0.000   3.837
174        1.279   2.564   0.000   3.843
175        1.280   2.564   0.000   3.845
176        1.280   2.560   0.000   3.840
177        1.279   2.567   0.000   3.846
178        1.279   2.566   0.000   3.844
179        1.279   2.566   0.000   3.844
180        1.279   2.567   0.000   3.846
181        1.279   2.560   0.000   3.839
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.845
184        1.279   2.566   0.000   3.844
185        1.279   2.565   0.000   3.844
186        1.279   2.567   0.000   3.846
187        1.280   2.560   0.000   3.840
188        1.280   2.565   0.000   3.845
189        1.279   2.565   0.000   3.844
190        1.279   2.561   0.000   3.839
191        1.279   2.567   0.000   3.846
192        1.279   2.561   0.000   3.840
193        1.279   2.568   0.000   3.847
194        1.280   2.564   0.000   3.845
195        1.279   2.565   0.000   3.844
196        1.279   2.567   0.000   3.845
197        1.280   2.560   0.000   3.840
198        1.279   2.565   0.000   3.844
199        1.279   2.566   0.000   3.844
200        1.281   2.563   0.000   3.844
201        1.278   2.565   0.000   3.843
202        1.279   2.561   0.000   3.840
203        1.280   2.566   0.000   3.846
204        1.279   2.563   0.000   3.843
205        1.278   2.566   0.000   3.844
206        1.279   2.567   0.000   3.845
207        1.280   2.559   0.000   3.838
208        1.591   3.627   0.000   5.217
209        1.592   3.613   0.000   5.205
210        1.591   3.627   0.000   5.217
------------------------------------------------
tot      206.569 412.450   5.472 624.490
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000  -0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000  -0.000
  6        0.000   0.001   0.000   0.001
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.045   0.031   4.325   4.401
 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   0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.001   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.000   0.000   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53        0.000   0.001   0.000   0.001
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.001   0.000   0.001
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.001   0.000   0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.001   0.002   0.000   0.003
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.001   0.003   0.000   0.004
 76        0.000   0.000   0.000   0.000
 77        0.000   0.002   0.000   0.002
 78        0.001   0.003   0.000   0.004
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.000   0.000  -0.000
 89        0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91        0.000  -0.000   0.000  -0.000
 92        0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000  -0.000   0.000   0.000
101        0.000  -0.000   0.000  -0.000
102        0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000   0.000   0.000  -0.000
115        0.000  -0.000   0.000  -0.000
116        0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118        0.000   0.000   0.000   0.000
119        0.000  -0.000   0.000  -0.000
120        0.005   0.004   0.000   0.009
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.009   0.015   0.000   0.023
124        0.000   0.000   0.000   0.000
125        0.009   0.011   0.000   0.020
126        0.002  -0.004   0.000  -0.002
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144        0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000  -0.000   0.000  -0.000
152        0.001   0.010   0.000   0.011
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.001   0.010   0.000   0.011
156        0.001   0.007   0.000   0.008
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159        0.001   0.006   0.000   0.006
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -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        0.002   0.005   0.000   0.007
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.002   0.006   0.000   0.008
172        0.000   0.000   0.000   0.000
173        0.001   0.008   0.000   0.009
174        0.002   0.009   0.000   0.011
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000  -0.000   0.000  -0.000
186        0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189        0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.008   0.000   0.008
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.011   0.000   0.012
204        0.000   0.011   0.000   0.011
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207        0.000   0.007   0.000   0.007
208       -0.000  -0.000   0.000  -0.000
209        0.003   0.025   0.000   0.028
210        0.000  -0.000   0.000  -0.000
------------------------------------------------
tot        0.090   0.198   4.326   4.613
 
    FORLOC:  cpu time    0.2512: real time    0.2512
    FORNL :  cpu time   13.3857: real time   13.3892
    STRESS:  cpu time   17.7112: real time   17.7260
    FORCOR:  cpu time    0.8599: real time    0.8602
    OFIELD:  cpu time    0.0018: real time    0.0018

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

         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)  -14.34661

 E6    (eV) :    -9.7841
 E8    (eV) :    -4.5625
 % E8        : 31.80
    FORVDW:  cpu time    1.6510: real time    1.6516

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   535.73111   535.73111   535.73111
  Ewald   19194.66527 16169.57054 16315.16086    40.96888   203.46765   331.47663
  Hartree 31305.10970 28402.31992 28430.22119   -26.94209   122.09043   152.90736
  E(xc)   -3548.22716 -3548.93619 -3548.20119     0.49285     0.49012     0.97260
  Local  -61325.47492-55395.16752-55572.57492    -6.67668  -318.78755  -469.55098
  n-local -1252.02219 -1251.04049 -1250.92891    -2.28830    -2.36826    -3.64972
  augment   228.81234   225.60037   228.86709     0.00916     0.18931     0.00875
  Kinetic 14868.02919 14868.57271 14868.31498    -5.51801    -5.08881   -12.20299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.71958    -6.69461    -6.67857     0.00244    -0.00659     0.03320
  -------------------------------------------------------------------------------------
  Total      -0.09623    -0.04415    -0.08837     0.04825    -0.01371    -0.00515
  in kB      -0.02281    -0.01046    -0.02095     0.01144    -0.00325    -0.00122
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6759.72
      direct lattice vectors                 reciprocal lattice vectors
    18.908780547  0.004796218 -0.011965031     0.052885508 -0.000013312  0.000033492
     0.004757119 18.906347626  0.003108770    -0.000013422  0.052892294 -0.000008784
    -0.011973987  0.003137007 18.908522228     0.000033467 -0.000008705  0.052886229

  length of vectors
    18.908784941 18.906348480 18.908526280     0.052885520  0.052892296  0.052886240


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.203E+02 -.202E+02 0.310E+03   0.193E+02 0.191E+02 -.305E+03   0.103E+01 0.110E+01 -.482E+01
   0.372E+03 -.842E+02 0.671E+01   -.367E+03 0.824E+02 -.721E+01   -.471E+01 0.180E+01 0.476E+00
   -.189E+02 0.314E+03 -.199E+02   0.179E+02 -.309E+03 0.187E+02   0.990E+00 -.481E+01 0.113E+01
   0.113E+03 -.363E+01 -.147E+02   -.112E+03 0.354E+01 0.153E+02   -.158E+01 0.126E+00 -.724E+00
   -.111E+03 -.236E+01 -.132E+02   0.110E+03 0.239E+01 0.134E+02   0.151E+01 -.164E-01 -.226E+00
   -.134E+02 -.123E+03 -.180E+01   0.136E+02 0.121E+03 0.184E+01   -.215E+00 0.157E+01 -.422E-01
   -.269E+01 -.134E+02 0.115E+03   0.259E+01 0.141E+02 -.114E+03   0.118E+00 -.773E+00 -.157E+01
   -.202E+01 -.124E+02 -.113E+03   0.206E+01 0.126E+02 0.111E+03   -.560E-01 -.199E+00 0.150E+01
   -.308E+01 0.114E+03 -.144E+02   0.300E+01 -.113E+03 0.151E+02   0.918E-01 -.160E+01 -.752E+00
   -.167E+01 -.113E+03 -.133E+02   0.171E+01 0.111E+03 0.135E+02   -.453E-01 0.151E+01 -.220E+00
   0.113E+03 -.132E+02 -.305E+01   -.112E+03 0.138E+02 0.295E+01   -.158E+01 -.742E+00 0.121E+00
   -.111E+03 -.115E+02 -.242E+01   0.109E+03 0.117E+02 0.244E+01   0.151E+01 -.223E+00 -.188E-01
   -.155E+02 -.178E+02 -.127E+03   0.155E+02 0.178E+02 0.126E+03   -.359E-01 -.459E-01 0.147E+01
   -.126E+02 -.171E+02 0.129E+03   0.134E+02 0.172E+02 -.128E+03   -.909E+00 -.440E-01 -.157E+01
   -.948E+02 0.745E+03 -.392E+02   0.967E+02 -.744E+03 0.384E+02   -.183E+01 -.178E+01 0.758E+00
   -.429E+02 0.485E+02 -.458E+02   0.479E+02 -.509E+02 0.481E+02   -.497E+01 0.236E+01 -.231E+01
   0.421E+02 -.461E+02 0.495E+02   -.470E+02 0.485E+02 -.520E+02   0.489E+01 -.239E+01 0.244E+01
   0.405E+02 -.485E+02 -.485E+02   -.454E+02 0.510E+02 0.510E+02   0.482E+01 -.247E+01 -.250E+01
   -.434E+02 0.462E+02 0.464E+02   0.483E+02 -.486E+02 -.488E+02   -.490E+01 0.242E+01 0.239E+01
   0.442E+02 0.471E+02 0.479E+02   -.491E+02 -.495E+02 -.504E+02   0.489E+01 0.239E+01 0.247E+01
   -.418E+02 -.463E+02 -.464E+02   0.468E+02 0.487E+02 0.488E+02   -.494E+01 -.236E+01 -.236E+01
   -.414E+02 -.464E+02 0.496E+02   0.463E+02 0.488E+02 -.521E+02   -.490E+01 -.238E+01 0.242E+01
   0.414E+02 0.506E+02 -.476E+02   -.462E+02 -.532E+02 0.500E+02   0.482E+01 0.252E+01 -.244E+01
   -.440E+02 -.422E+02 0.505E+02   0.464E+02 0.471E+02 -.528E+02   -.237E+01 -.493E+01 0.235E+01
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   -.148E+03 0.379E+03 -.406E+02   0.161E+03 -.408E+03 0.612E+02   -.129E+02 0.300E+02 -.206E+02
   -.680E+02 -.388E+03 -.632E+02   0.806E+02 0.419E+03 0.828E+02   -.126E+02 -.306E+02 -.197E+02
   0.196E+03 0.335E+03 0.605E+02   -.213E+03 -.359E+03 -.846E+02   0.165E+02 0.241E+02 0.241E+02
   -.860E+02 0.438E+03 -.414E+01   0.952E+02 -.471E+03 -.134E+02   -.919E+01 0.333E+02 0.175E+02
   0.316E+02 -.440E+03 -.219E+02   -.401E+02 0.474E+03 0.383E+02   0.858E+01 -.341E+02 -.165E+02
   -.453E+02 0.455E+02 0.426E+03   0.645E+02 -.568E+02 -.458E+03   -.192E+02 0.113E+02 0.317E+02
   0.729E+02 -.529E+02 -.380E+03   -.926E+02 0.646E+02 0.411E+03   0.197E+02 -.117E+02 -.309E+02
   0.527E+02 0.465E+02 -.403E+03   -.724E+02 -.580E+02 0.434E+03   0.197E+02 0.116E+02 -.310E+02
   -.725E+02 -.639E+02 0.383E+03   0.919E+02 0.754E+02 -.414E+03   -.194E+02 -.114E+02 0.313E+02
   -.748E+02 -.622E+02 -.375E+03   0.949E+02 0.751E+02 0.405E+03   -.202E+02 -.129E+02 -.302E+02
   0.758E+02 0.924E+02 0.373E+03   -.978E+02 -.106E+03 -.401E+03   0.220E+02 0.139E+02 0.280E+02
   0.641E+02 -.416E+02 0.403E+03   -.829E+02 0.519E+02 -.435E+03   0.188E+02 -.103E+02 0.321E+02
   -.223E+02 0.221E+02 -.433E+03   0.380E+02 -.303E+02 0.467E+03   -.157E+02 0.823E+01 -.346E+02
   -.708E+02 0.383E+03 -.632E+02   0.900E+02 -.415E+03 0.747E+02   -.192E+02 0.314E+02 -.114E+02
   0.522E+02 -.402E+03 0.458E+02   -.718E+02 0.433E+03 -.573E+02   0.196E+02 -.310E+02 0.115E+02
   0.724E+02 -.380E+03 -.544E+02   -.922E+02 0.411E+03 0.661E+02   0.198E+02 -.309E+02 -.118E+02
   -.497E+02 0.421E+03 0.466E+02   0.691E+02 -.452E+03 -.580E+02   -.195E+02 0.315E+02 0.115E+02
   -.237E+02 -.432E+03 0.215E+02   0.396E+02 0.467E+03 -.299E+02   -.159E+02 -.344E+02 0.837E+01
   0.636E+02 0.396E+03 -.429E+02   -.825E+02 -.428E+03 0.532E+02   0.188E+02 0.320E+02 -.103E+02
   0.754E+02 0.375E+03 0.867E+02   -.975E+02 -.403E+03 -.101E+03   0.222E+02 0.280E+02 0.140E+02
   -.716E+02 -.374E+03 -.636E+02   0.916E+02 0.405E+03 0.765E+02   -.201E+02 -.302E+02 -.129E+02
   0.369E+03 0.921E+02 0.733E+02   -.397E+03 -.106E+03 -.954E+02   0.280E+02 0.139E+02 0.221E+02
   -.364E+03 -.589E+02 -.682E+02   0.395E+03 0.718E+02 0.884E+02   -.301E+02 -.129E+02 -.202E+02
   -.430E+03 0.211E+02 -.196E+02   0.464E+03 -.291E+02 0.352E+02   -.347E+02 0.805E+01 -.155E+02
   0.391E+03 -.376E+02 0.579E+02   -.423E+03 0.478E+02 -.766E+02   0.322E+02 -.102E+02 0.187E+02
   -.371E+03 -.494E+02 0.666E+02   0.402E+03 0.610E+02 -.863E+02   -.310E+02 -.117E+02 0.198E+02
   0.422E+03 0.458E+02 -.435E+02   -.453E+03 -.571E+02 0.627E+02   0.317E+02 0.113E+02 -.193E+02
   0.374E+03 -.623E+02 -.673E+02   -.405E+03 0.738E+02 0.866E+02   0.313E+02 -.116E+02 -.193E+02
   -.396E+03 0.490E+02 0.522E+02   0.426E+03 -.608E+02 -.721E+02   -.307E+02 0.118E+02 0.199E+02
   0.149E+02 0.902E+01 -.487E+03   -.195E+02 0.189E+01 0.524E+03   0.466E+01 -.109E+02 -.369E+02
   -.561E+02 0.517E+02 0.405E+03   0.666E+02 -.710E+02 -.437E+03   -.105E+02 0.193E+02 0.317E+02
   0.915E+02 0.558E+02 0.394E+03   -.105E+03 -.772E+02 -.423E+03   0.135E+02 0.214E+02 0.290E+02
   -.102E+03 -.883E+02 -.393E+03   0.116E+03 0.110E+03 0.422E+03   -.146E+02 -.214E+02 -.286E+02
   -.746E+02 -.637E+02 0.429E+03   0.846E+02 0.813E+02 -.462E+03   -.101E+02 -.176E+02 0.329E+02
   0.594E+02 0.407E+02 -.407E+03   -.712E+02 -.610E+02 0.438E+03   0.118E+02 0.203E+02 -.304E+02
   -.642E+02 0.573E+02 -.388E+03   0.759E+02 -.770E+02 0.419E+03   -.118E+02 0.197E+02 -.310E+02
   0.104E+03 -.793E+02 0.421E+03   -.118E+03 0.102E+03 -.448E+03   0.139E+02 -.228E+02 0.276E+02
   -.994E+01 -.116E+02 -.129E+03   0.100E+02 0.117E+02 0.130E+03   -.626E-01 -.767E-01 -.857E+00
   -.143E+03 -.159E+03 -.105E+02   0.144E+03 0.160E+03 0.105E+02   -.980E+00 -.324E+00 -.723E-01
   -.954E+01 -.124E+03 -.111E+02   0.961E+01 0.125E+03 0.111E+02   -.684E-01 -.857E+00 -.645E-01
 -----------------------------------------------------------------------------------------------
   0.126E+02 0.111E+02 0.107E+02   0.453E-12 -.838E-12 -.746E-13   -.126E+02 -.111E+02 -.107E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.55054     18.52740      6.89861         0.001776     -0.001181      0.000556
      6.89828     18.57435     18.53207        -0.005136     -0.003273     -0.001919
     18.51859      6.88870     18.52010        -0.003721     -0.001184      0.002501
     16.34615      0.01706      9.50026         0.001800      0.005895     -0.002069
      2.61771      0.03768      9.53602        -0.001759      0.006639     -0.001191
      9.51549      2.61779      0.05231         0.008342     -0.002477      0.003660
     -0.00340      9.48739     16.36862        -0.008126     -0.005717      0.002713
      0.04349      9.51388      2.63893        -0.010549     -0.001173     -0.002397
      0.02126     16.34599      9.51889        -0.006137      0.004771     -0.005081
      0.03598      2.61645      9.53181        -0.007815     -0.000646     -0.001784
     16.34890      9.49433      0.02302         0.000482     -0.010904     -0.001282
      2.61532      9.50762      0.06181        -0.002895     -0.000376      0.000371
      9.50685      0.04627      2.62760        -0.005618     -0.008015     -0.003610
      9.47108      0.00593     16.39309        -0.009809      0.009723      0.004214
      9.52482     16.29463      0.04589         0.002486      0.003239     -0.001141
     16.84313     13.79258      5.12070        -0.001981     -0.001706      0.002797
      2.00162      5.06283     13.93776        -0.002497     -0.001908      0.002034
      1.96706      5.01302      5.04270        -0.003243     -0.000197      0.000280
     16.87594     13.82771     13.83859         0.004251     -0.001539     -0.000147
      2.07490     13.78018     13.79394        -0.000453     -0.003018     -0.001351
     17.02550      5.01748      5.02096         0.002243     -0.002236     -0.001042
     16.81370      5.13115     13.78191        -0.001018     -0.000160     -0.000507
      2.02051     13.91067      5.08138        -0.000905      0.002133      0.000058
      5.11198     16.84241     13.85136         0.001566     -0.007138      0.002211
     13.93097      2.00827      5.06342         0.003170     -0.004003     -0.000943
      5.00462      1.94812      5.01659         0.000214      0.003892      0.002438
     13.83512     16.88746     13.82700         0.007019     -0.001413      0.003526
     13.75793      2.08736     13.77364        -0.002713      0.000727     -0.002533
      5.01270     17.02140      5.04188        -0.000837      0.002443     -0.005619
     13.76596     16.82102      5.14155        -0.004021      0.001906      0.006100
      5.06686      2.03245     13.91764        -0.001495     -0.005026      0.001457
     13.76702      5.11862     16.84128        -0.004618      0.003734      0.001352
      5.02380     13.96808      1.98969        -0.001627      0.004492     -0.007489
      5.00618      5.01330      1.98067         0.002841      0.004666     -0.002903
     13.83140     13.85348     16.89433         0.001960      0.002031      0.002451
     13.73524     13.73072      2.13200        -0.004062     -0.002390      0.000338
      5.02138      5.03159     17.02180         0.002939     -0.001806      0.006434
      5.10365     13.74840     16.86404         0.001471     -0.004764     -0.004261
     13.92930      5.05360      2.01305         0.001506     -0.001315     -0.003493
     15.93668     14.22129      4.69506         0.006686     -0.007777      0.002474
      2.89402      4.62235     14.38096        -0.005535      0.003682      0.003221
      2.84796      4.56183      4.58764         0.007201     -0.004859      0.000369
     15.98166     14.27016     14.27532         0.000291      0.010785     -0.000889
      2.96543     14.21634     14.24504         0.006323      0.005293     -0.007447
     16.12021      4.58839      4.59309         0.000822     -0.001396     -0.001228
     15.91890      4.69282     14.22204         0.001852     -0.000996     -0.002809
      2.89997     14.36940      4.63086        -0.000316      0.005718     -0.002746
      4.67366     15.94144     14.27954         0.002907      0.006063     -0.010561
     14.37998      2.89456      4.61669         0.001914     -0.003072     -0.000717
      4.55751      2.83726      4.57323         0.006110     -0.000525      0.002374
     14.27122     15.99215     14.26860        -0.004063      0.008152     -0.007425
     14.19810      2.98049     14.21580         0.000247     -0.000846     -0.004792
      4.58433     16.11838      4.60839         0.000137     -0.001366      0.006736
     14.20613     15.92465      4.70688        -0.001191     -0.010299      0.006950
      4.61970      2.91717     14.36911        -0.004060      0.003201      0.005237
     14.20484      4.68603     15.94274         0.001976      0.001331     -0.006371
      4.58962     14.40271      2.88938         0.002735      0.004569      0.002885
      4.55821      4.56229      2.86518         0.006949     -0.001745      0.001252
     14.26938     14.28524     15.99535        -0.003938      0.006657     -0.006654
     14.18656     14.18431      3.01367        -0.001364     -0.007864      0.006743
      4.59435      4.60477     16.11517        -0.003049      0.001570      0.004793
      4.66977     14.19899     15.97244         0.001711      0.008821     -0.016069
     14.37879      4.60867      2.90005         0.003223     -0.000918     -0.002696
     15.99255     15.99540      6.42667        -0.002316     -0.007205     -0.002241
      2.89487      2.90781     12.59000        -0.004538     -0.003319     -0.001411
      2.82957      2.82314      6.35513        -0.000121     -0.005510      0.011942
     16.02956     16.02540     12.52284        -0.001598      0.001682      0.005066
      2.94116     15.98142     12.50306         0.004656      0.002184      0.001535
     16.16842      2.82389      6.33064         0.003023     -0.001934      0.002966
     15.95485      2.95284     12.45994         0.001945     -0.002699     -0.006353
      2.83497     16.14805      6.36012         0.001915      0.002197     -0.010037
      6.41804     15.94527     16.04967         0.000545     -0.002256     -0.009856
     12.58938      2.89069      2.90469        -0.000586     -0.000919     -0.003948
      6.33364      2.83331      2.83816         0.012891     -0.003408      0.000698
     12.53172     16.05438     16.03111         0.005172     -0.004720     -0.003383
     12.44408      2.94569     15.97604        -0.007413     -0.001616      0.000471
      6.28282     16.22009      2.81347         0.001160     -0.016622      0.007333
     12.41359     15.92167      2.99840        -0.004137     -0.006647      0.009814
      6.33245      2.83827     16.15840         0.005503     -0.006312      0.004115
     15.96975      6.42682     15.99309         0.005012      0.006390      0.002284
      2.88852     12.59543      2.89962         0.003086      0.009077      0.002361
      2.83290      6.34259      2.86005        -0.002412      0.009486     -0.004124
     16.02015     12.52827     16.04020        -0.000311      0.007259     -0.000541
     15.95984     12.44772      2.96571        -0.002545      0.001315      0.004643
      2.81694      6.32922     16.17837        -0.005360      0.002832      0.005285
      2.92824     12.44414     15.98546         0.004140      0.000426     -0.001475
     16.16918      6.32482      2.82864         0.004468      0.001138     -0.004685
     15.36532     15.36742      5.26322        -0.007550      0.004401      0.002278
      3.48183      3.49543     13.79187         0.002326     -0.006812      0.002260
      3.41796      3.41246      5.15233        -0.003508      0.007217     -0.004859
     15.41330     15.41427     13.69947         0.011091     -0.008988      0.001953
      3.53734     15.36970     13.69036        -0.002211     -0.012743      0.000220
     15.54165      3.44941      5.16808         0.002270     -0.002841     -0.001564
     15.34300      3.55314     13.64481        -0.005801      0.001948      0.000237
      3.45503     15.52768      5.19017        -0.007587      0.001307      0.000392
      5.23967     15.35229     15.41836         0.001707     -0.007677      0.012022
     13.79564      3.47657      3.48455         0.002865     -0.002457     -0.003001
      5.12953      3.41473      3.43134        -0.007907      0.007641     -0.000876
     13.70124     15.42861     15.41717         0.009334     -0.003380      0.014192
     13.62824      3.54727     15.36375        -0.002932      0.005721      0.000234
      5.14394     15.56013      3.45169        -0.003269      0.015248     -0.016795
     13.61554     15.32984      3.58354         0.000908      0.006206      0.001637
      5.17295      3.47031     15.53110        -0.002767     -0.007040      0.000890
     15.34947      5.25707     15.37115        -0.007697      0.000535      0.000504
      3.47136     13.80211      3.48400        -0.002583      0.002253     -0.007097
      3.41865      5.13631      3.44396        -0.001113     -0.001214      0.001723
     15.40983     13.70600     15.42359         0.004875     -0.003435      0.003824
     15.34750     13.63017      3.56931        -0.007998      0.002370      0.000446
      3.44962      5.17476     15.54222         0.001977     -0.003575      0.002936
      3.53093     13.63253     15.38569         0.004623     -0.008451      0.003339
     15.54067      5.16215      3.45388         0.002699     -0.001096     -0.003343
     16.39584     17.35910      8.00793         0.002276      0.000754      0.002779
      2.54892      1.60618     10.95598         0.002146     -0.003544      0.004311
      2.49947      1.54189      8.01395         0.001062      0.000046     -0.002472
     16.41880     17.36605     10.92777         0.001731      0.000668      0.000540
      2.57680     17.32832     10.90727         0.002048     -0.000673      0.002302
     16.64364      1.42703      7.86133         0.003122     -0.002285     -0.001400
     16.32909      1.65770     10.82475        -0.000793     -0.000177      0.000097
      2.50322     17.45383      7.99972        -0.001145      0.002838     -0.000547
      8.07161     16.22553     17.35036         0.003866      0.002002     -0.003307
     10.94776      2.54539      1.61264         0.001585     -0.001214     -0.001206
      8.00484      2.53349      1.56636        -0.002098      0.003213     -0.000407
     10.97463     16.48896     17.39760         0.001655      0.007213      0.000201
     10.85056      2.58824     17.32698        -0.001114      0.001364     -0.000528
      7.70534     16.84741      1.35884        -0.003836      0.009726     -0.005897
     10.72391     16.24433      1.76381        -0.003561      0.001546      0.004555
      7.94637      2.47051     17.48693        -0.001764     -0.000474      0.001746
     17.33624      8.00525     16.40048        -0.002415      0.000655     -0.000427
      1.59475     10.95316      2.56182        -0.001284      0.000437     -0.000818
      1.55933      8.00838      2.54000        -0.000355      0.001206      0.002937
     17.35438     10.92676     16.42651         0.001551     -0.000043     -0.000127
     17.31885     10.86607      2.58798        -0.002866     -0.000437     -0.000112
      1.40529      7.84065     16.67481        -0.000608     -0.000824      0.000927
      1.63755     10.80412     16.34787        -0.000349     -0.000582     -0.003453
     17.47697      7.96266      2.49495        -0.001252      0.000732     -0.000986
     17.36886     16.40886     10.92547         0.002102      0.000286     -0.001964
      1.55221      2.50094      8.01852         0.000125      0.000306      0.000326
      1.59002      2.55446     10.96062         0.001398     -0.002034      0.000527
     17.36445     16.40984      7.99910         0.000761     -0.000108      0.002366
     17.47409      2.48764      7.96847        -0.000319      0.000356      0.002587
      1.65460     16.34366     10.85808         0.000113     -0.001520     -0.000056
      1.43782     16.62957      7.88870         0.000641     -0.000448      0.001828
     17.31199      2.58204     10.87374        -0.000484     -0.000274     -0.000409
     16.65284      7.85117      1.42940        -0.000483      0.000073     -0.001040
      2.55734     10.85286     17.33463        -0.000914     -0.001469     -0.002634
      2.47178      7.95539     17.49758         0.000873     -0.002259      0.000752
     16.33154     10.81410      1.66867        -0.000453     -0.001015     -0.002079
      2.54829     10.95215      1.60788        -0.000655      0.000544     -0.001982
     16.37814      8.00492     17.36025        -0.003858      0.001271     -0.001325
     16.39982     10.92920     17.37930         0.003076      0.001386      0.002470
      2.50741      8.00445      1.58227         0.002821     -0.001369      0.001306
      7.93545     17.51538      2.51252         0.003168     -0.001320     -0.004342
     10.81122      1.64872     16.35811        -0.003047      0.004578     -0.003172
      7.84991      1.42706     16.63175        -0.001352     -0.000853      0.002729
     10.82581     17.28146      2.62929        -0.007805     -0.002658      0.006265
     10.91898     17.38322     16.39025         0.000711     -0.001737      0.004704
      8.00064      1.56494      2.50254         0.003762      0.005717      0.008175
     10.95108      1.59202      2.56745         0.000641     -0.000648     -0.000204
      7.97492     17.31323     16.54323         0.002469     -0.001724     -0.003891
     15.53312     17.11886      7.03033         0.000502     -0.000900      0.003509
      3.37650      1.80795     11.96737         0.002089     -0.004984      0.006006
      3.30765      1.72090      6.97870         0.001692     -0.000532     -0.002112
     15.57059     17.14631     11.91848         0.002954      0.000369     -0.000206
      3.39098     17.12066     11.92760         0.001502      0.000010      0.000034
     15.81849      1.61864      6.83196         0.003736     -0.003971     -0.002888
     15.47043      1.87059     11.80943        -0.002143      0.000950     -0.000979
      3.38398     17.17399      7.05833         0.000524      0.003290      0.000733
      7.11281     15.36669     17.06255         0.000875      0.000177      0.001566
     11.96441      3.36836      1.80459         0.000876      0.000141     -0.004177
      6.96804      3.33698      1.75321        -0.003591     -0.000852      0.001151
     11.97319     15.64685     17.19437         0.002876      0.002769      0.007518
     11.86277      3.40858     17.10720        -0.002703      0.002323     -0.000571
      6.66184     16.02654      1.53215        -0.003172      0.010743     -0.008489
     11.71119     15.38706      1.97540        -0.004835      0.001915      0.003184
      7.01013      3.35916     17.21194        -0.001172     -0.001666      0.001238
     17.09975      7.02360     15.54063         0.000662      0.000770      0.000605
      1.78829     11.97304      3.38112        -0.003228      0.001941     -0.001880
      1.74024      6.97459      3.34880        -0.000432      0.001589      0.000458
     17.13683     11.91832     15.57842         0.002260      0.000350      0.002137
     17.10536     11.87935      3.40864        -0.002781     -0.001290      0.000269
      1.60304      6.81810     15.84152        -0.003488     -0.001874      0.002209
      1.85054     11.79268     15.49349         0.002599     -0.001020      0.001469
     17.19565      7.02277      3.37707         0.003038      0.000766     -0.002129
     17.14537     15.55967     11.91499         0.002633      0.001514     -0.000876
      1.73611      3.31159      6.98673         0.000512     -0.000076      0.001125
      1.78671      3.37963     11.97512        -0.000886     -0.000068     -0.000927
     17.13083     15.55208      7.01405        -0.000592     -0.000377      0.003494
     17.19847      3.36828      7.02548         0.001463      0.001261      0.004436
      1.86349     15.49110     11.84858         0.000722     -0.000902      0.000662
      1.62674     15.80463      6.85826        -0.000360      0.000139      0.000973
     17.09686      3.40139     11.88802        -0.001533      0.001434     -0.003011
     15.82679      6.82179      1.61969         0.000948     -0.001402     -0.003912
      3.37415     11.86961     17.12684         0.002417     -0.001034      0.000666
      3.36130      7.02532     17.20834         0.000484     -0.003184      0.002794
     15.47123     11.79613      1.88614         0.000365     -0.000124     -0.000683
      3.36866     11.97181      1.79981        -0.000790      0.001787     -0.004006
     15.51872      7.02276     17.12426        -0.002937      0.001087     -0.001487
     15.55465     11.92267     17.15768         0.003690      0.003237      0.002879
      3.31343      6.96776      1.75964         0.001901     -0.002036      0.000876
      7.06746     17.14130      3.43049        -0.003955      0.009891     -0.010984
     11.80127      1.85336     15.50326        -0.003253      0.003619     -0.003201
      6.83830      1.63983     15.79171        -0.002810     -0.006338      0.001166
     11.87185     17.09402      3.40967         0.000524     -0.000740     -0.002346
     11.88487     17.13121     15.52349         0.008177      0.000163      0.008417
      6.95973      1.72866      3.30695         0.002100      0.002977      0.004092
     11.97026      1.78921      3.38702         0.002581     -0.002326     -0.002728
      6.93626     17.15275     15.72514         0.005855     -0.003112     -0.005462
      0.02019      0.02077      9.58884         0.001944     -0.005223     -0.000454
      9.62804      0.03694      0.04276        -0.004856      0.001708      0.000452
      0.01946      9.56428      0.04241         0.001592     -0.002981      0.000378
 -----------------------------------------------------------------------------------
    total drift:                               -0.001092      0.000481     -0.002243


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1585.91607972 eV

  energy  without entropy=    -1585.91607972  energy(sigma->0) =    -1585.91607972
 


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


    POTLOK:  cpu time    0.7680: real time    0.7683


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


 stress matrix after NEB project (eV)
     -0.09623      0.04825     -0.00515
      0.04825     -0.04415     -0.01371
     -0.00515     -0.01371     -0.08837
  FORCES: max atom, RMS     0.022919    0.007059
  FORCE total and by dimension    0.102301    0.016795
  Stress total and by dimension    0.155260    0.096234
 writing wavefunctions
     LOOP+:  cpu time  147.3989: real time  148.0026
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.988
  2        0.028   5.966   0.000   5.994
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.340
  5        0.143   0.149   0.053   0.344
  6        0.143   0.149   0.053   0.345
  7        0.142   0.146   0.052   0.340
  8        0.143   0.149   0.053   0.345
  9        0.142   0.146   0.052   0.339
 10        0.143   0.149   0.053   0.345
 11        0.142   0.146   0.052   0.339
 12        0.143   0.149   0.053   0.345
 13        0.143   0.149   0.053   0.345
 14        0.141   0.145   0.051   0.338
 15        0.229   6.188   4.896  11.312
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.685
 32        0.638   0.048   0.000   0.686
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.869   1.771   0.000   2.640
 41        0.870   1.771   0.000   2.641
 42        0.869   1.771   0.000   2.640
 43        0.869   1.771   0.000   2.640
 44        0.870   1.770   0.000   2.639
 45        0.869   1.771   0.000   2.641
 46        0.869   1.771   0.000   2.641
 47        0.870   1.771   0.000   2.640
 48        0.869   1.770   0.000   2.639
 49        0.870   1.771   0.000   2.641
 50        0.869   1.771   0.000   2.640
 51        0.870   1.772   0.000   2.641
 52        0.870   1.769   0.000   2.639
 53        0.870   1.771   0.000   2.641
 54        0.869   1.771   0.000   2.640
 55        0.870   1.771   0.000   2.641
 56        0.869   1.771   0.000   2.641
 57        0.869   1.769   0.000   2.639
 58        0.869   1.772   0.000   2.641
 59        0.869   1.771   0.000   2.640
 60        0.870   1.770   0.000   2.639
 61        0.869   1.771   0.000   2.641
 62        0.870   1.772   0.000   2.642
 63        0.870   1.770   0.000   2.640
 64        0.875   1.765   0.000   2.640
 65        0.874   1.776   0.000   2.650
 66        0.874   1.771   0.000   2.645
 67        0.874   1.771   0.000   2.645
 68        0.874   1.773   0.000   2.646
 69        0.875   1.770   0.000   2.645
 70        0.874   1.773   0.000   2.646
 71        0.875   1.769   0.000   2.644
 72        0.875   1.765   0.000   2.639
 73        0.874   1.776   0.000   2.650
 74        0.874   1.772   0.000   2.645
 75        0.874   1.769   0.000   2.643
 76        0.874   1.773   0.000   2.647
 77        0.875   1.767   0.000   2.642
 78        0.874   1.771   0.000   2.645
 79        0.875   1.769   0.000   2.644
 80        0.875   1.765   0.000   2.640
 81        0.874   1.775   0.000   2.649
 82        0.874   1.772   0.000   2.646
 83        0.874   1.771   0.000   2.644
 84        0.874   1.774   0.000   2.647
 85        0.875   1.769   0.000   2.644
 86        0.874   1.774   0.000   2.648
 87        0.875   1.769   0.000   2.644
 88        0.861   1.787   0.000   2.648
 89        0.863   1.785   0.000   2.648
 90        0.862   1.784   0.000   2.646
 91        0.862   1.786   0.000   2.648
 92        0.862   1.784   0.000   2.645
 93        0.862   1.788   0.000   2.650
 94        0.862   1.784   0.000   2.646
 95        0.862   1.787   0.000   2.649
 96        0.861   1.788   0.000   2.649
 97        0.863   1.785   0.000   2.648
 98        0.862   1.785   0.000   2.647
 99        0.862   1.786   0.000   2.648
100        0.862   1.784   0.000   2.646
101        0.862   1.787   0.000   2.648
102        0.862   1.785   0.000   2.647
103        0.862   1.787   0.000   2.649
104        0.861   1.788   0.000   2.649
105        0.862   1.784   0.000   2.646
106        0.862   1.785   0.000   2.647
107        0.862   1.785   0.000   2.647
108        0.862   1.785   0.000   2.647
109        0.862   1.787   0.000   2.649
110        0.862   1.786   0.000   2.649
111        0.862   1.787   0.000   2.649
112        1.266   2.574   0.000   3.840
113        1.264   2.583   0.000   3.847
114        1.266   2.578   0.000   3.844
115        1.263   2.586   0.000   3.849
116        1.264   2.582   0.000   3.846
117        1.265   2.574   0.000   3.839
118        1.262   2.584   0.000   3.846
119        1.268   2.577   0.000   3.845
120        1.264   2.568   0.000   3.832
121        1.264   2.582   0.000   3.846
122        1.266   2.579   0.000   3.845
123        1.261   2.578   0.000   3.839
124        1.264   2.583   0.000   3.846
125        1.266   2.555   0.000   3.821
126        1.258   2.577   0.000   3.835
127        1.268   2.575   0.000   3.843
128        1.266   2.575   0.000   3.841
129        1.264   2.583   0.000   3.847
130        1.266   2.579   0.000   3.845
131        1.263   2.585   0.000   3.848
132        1.264   2.582   0.000   3.846
133        1.265   2.573   0.000   3.838
134        1.262   2.585   0.000   3.847
135        1.268   2.576   0.000   3.844
136        1.263   2.586   0.000   3.849
137        1.266   2.578   0.000   3.844
138        1.264   2.584   0.000   3.848
139        1.266   2.573   0.000   3.839
140        1.268   2.578   0.000   3.845
141        1.262   2.584   0.000   3.846
142        1.265   2.574   0.000   3.839
143        1.264   2.582   0.000   3.846
144        1.265   2.573   0.000   3.838
145        1.264   2.583   0.000   3.847
146        1.268   2.576   0.000   3.844
147        1.262   2.584   0.000   3.846
148        1.264   2.583   0.000   3.847
149        1.266   2.574   0.000   3.840
150        1.263   2.585   0.000   3.848
151        1.266   2.579   0.000   3.845
152        1.268   2.577   0.000   3.846
153        1.263   2.581   0.000   3.844
154        1.264   2.576   0.000   3.840
155        1.265   2.577   0.000   3.842
156        1.263   2.587   0.000   3.850
157        1.266   2.579   0.000   3.845
158        1.263   2.583   0.000   3.846
159        1.265   2.570   0.000   3.835
160        1.280   2.560   0.000   3.841
161        1.279   2.567   0.000   3.846
162        1.279   2.565   0.000   3.844
163        1.279   2.566   0.000   3.845
164        1.279   2.567   0.000   3.846
165        1.279   2.561   0.000   3.840
166        1.279   2.565   0.000   3.844
167        1.280   2.564   0.000   3.845
168        1.281   2.561   0.000   3.842
169        1.279   2.567   0.000   3.846
170        1.279   2.565   0.000   3.844
171        1.279   2.567   0.000   3.845
172        1.279   2.568   0.000   3.846
173        1.278   2.558   0.000   3.837
174        1.279   2.564   0.000   3.843
175        1.280   2.564   0.000   3.845
176        1.280   2.560   0.000   3.840
177        1.279   2.567   0.000   3.846
178        1.279   2.566   0.000   3.844
179        1.279   2.566   0.000   3.844
180        1.279   2.567   0.000   3.846
181        1.279   2.560   0.000   3.839
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.845
184        1.279   2.566   0.000   3.844
185        1.279   2.565   0.000   3.844
186        1.279   2.567   0.000   3.846
187        1.280   2.560   0.000   3.840
188        1.280   2.565   0.000   3.845
189        1.279   2.565   0.000   3.844
190        1.279   2.561   0.000   3.839
191        1.279   2.567   0.000   3.846
192        1.279   2.561   0.000   3.840
193        1.279   2.568   0.000   3.847
194        1.280   2.564   0.000   3.845
195        1.279   2.565   0.000   3.844
196        1.279   2.567   0.000   3.845
197        1.280   2.560   0.000   3.840
198        1.279   2.565   0.000   3.844
199        1.279   2.566   0.000   3.844
200        1.281   2.563   0.000   3.844
201        1.278   2.565   0.000   3.843
202        1.279   2.561   0.000   3.840
203        1.280   2.566   0.000   3.846
204        1.279   2.563   0.000   3.843
205        1.278   2.566   0.000   3.844
206        1.279   2.567   0.000   3.845
207        1.280   2.559   0.000   3.838
208        1.591   3.627   0.000   5.217
209        1.592   3.613   0.000   5.205
210        1.591   3.627   0.000   5.217
------------------------------------------------
tot      206.569 412.450   5.472 624.490
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000  -0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000  -0.000
  6        0.000   0.001   0.000   0.001
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.045   0.031   4.325   4.401
 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   0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.001   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.000   0.000   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53        0.000   0.001   0.000   0.001
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.001   0.000   0.001
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.001   0.000   0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.001   0.002   0.000   0.003
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.001   0.003   0.000   0.004
 76        0.000   0.000   0.000   0.000
 77        0.000   0.002   0.000   0.002
 78        0.001   0.003   0.000   0.004
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.000   0.000  -0.000
 89        0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91        0.000  -0.000   0.000  -0.000
 92        0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000  -0.000   0.000   0.000
101        0.000  -0.000   0.000  -0.000
102        0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000   0.000   0.000  -0.000
115        0.000  -0.000   0.000  -0.000
116        0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118        0.000   0.000   0.000   0.000
119        0.000  -0.000   0.000  -0.000
120        0.005   0.004   0.000   0.009
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.009   0.015   0.000   0.023
124        0.000   0.000   0.000   0.000
125        0.009   0.011   0.000   0.020
126        0.002  -0.004   0.000  -0.002
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144        0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000  -0.000   0.000  -0.000
152        0.001   0.010   0.000   0.011
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.001   0.010   0.000   0.011
156        0.001   0.007   0.000   0.008
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159        0.001   0.006   0.000   0.006
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -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        0.002   0.005   0.000   0.007
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.002   0.006   0.000   0.008
172        0.000   0.000   0.000   0.000
173        0.001   0.008   0.000   0.009
174        0.002   0.009   0.000   0.011
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000  -0.000   0.000  -0.000
186        0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189        0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.008   0.000   0.008
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.011   0.000   0.012
204        0.000   0.011   0.000   0.011
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207        0.000   0.007   0.000   0.007
208       -0.000  -0.000   0.000  -0.000
209        0.003   0.025   0.000   0.028
210        0.000  -0.000   0.000  -0.000
------------------------------------------------
tot        0.090   0.198   4.326   4.613
 

 total amount of memory used by VASP on root node   188503. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39748. kBytes
   fftplans  :      14916. kBytes
   grid      :      54991. kBytes
   one-center:        326. kBytes
   wavefun   :      48522. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      269.121
                            User time (sec):      266.162
                          System time (sec):        2.959
                         Elapsed time (sec):      271.311
  
                   Maximum memory used (kb):      467324.
                   Average memory used (kb):           0.
  
                          Minor page faults:       124713
                          Major page faults:           10
                 Voluntary context switches:         6258
