 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.22  11:31:27
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.250  0.289  0.211-  75 2.14  61 2.18  67 2.18  97 2.44  99 2.44
   2  0.250  0.711  0.789-  76 2.14  62 2.18  68 2.18  98 2.44 100 2.44
   3  0.394  0.289  0.077-  77 2.14  71 2.18  63 2.18 107 2.44  99 2.44
   4  0.106  0.711  0.923-  78 2.14  72 2.18  64 2.18 100 2.44 102 2.44
   5  0.106  0.423  0.211-  73 2.14  65 2.18  69 2.18 101 2.44  97 2.44
   6  0.394  0.577  0.789-  74 2.14  66 2.18  70 2.18  98 2.44 108 2.44
   7  0.750  0.289  0.211-  93 2.14  85 2.18  79 2.18 105 2.44 103 2.44
   8  0.750  0.711  0.789-  94 2.14  80 2.18  86 2.18 106 2.44 104 2.44
   9  0.894  0.289  0.077-  95 2.14  89 2.18  81 2.18 101 2.44 105 2.44
  10  0.606  0.711  0.923-  96 2.14  90 2.18  82 2.18 108 2.44 106 2.44
  11  0.606  0.423  0.211-  91 2.14  83 2.18  87 2.18 107 2.44 103 2.44
  12  0.894  0.577  0.789-  92 2.14  84 2.18  88 2.18 102 2.44 104 2.44
  13  0.151  0.000  0.081-  37 1.09
  14  0.349  1.000  0.919-  38 1.09
  15  0.140  0.581  0.081-  39 1.09
  16  0.360  0.419  0.919-  40 1.09
  17  0.151  0.581  0.500-  41 1.09
  18  0.349  0.419  0.500-  42 1.09
  19  0.651  0.000  0.081-  55 1.09
  20  0.849  1.000  0.919-  56 1.09
  21  0.640  0.581  0.081-  57 1.09
  22  0.860  0.419  0.919-  58 1.09
  23  0.651  0.581  0.500-  59 1.09
  24  0.849  0.419  0.500-  60 1.09
  25  0.065  0.092  0.069-  61 1.38  37 1.40  53 1.44
  26  0.435  0.908  0.931-  62 1.38  38 1.40  54 1.44
  27  0.280  0.431  0.023-  63 1.38  40 1.40  33 1.44
  28  0.220  0.569  0.977-  64 1.38  39 1.40  34 1.44
  29  0.019  0.477  0.408-  65 1.38  41 1.40  50 1.44
  30  0.481  0.523  0.592-  66 1.38  42 1.40  49 1.44
  31  0.065  0.569  0.592-  68 1.38  41 1.40  48 1.44
  32  0.435  0.431  0.408-  67 1.38  42 1.40  47 1.44
  33  0.220  0.477  0.069-  69 1.38  39 1.40  27 1.44
  34  0.280  0.523  0.931-  70 1.38  40 1.40  28 1.44
  35  0.481  0.092  0.023-  71 1.38  38 1.40  43 1.44
  36  0.019  0.908  0.977-  72 1.38  37 1.40  44 1.44
  37  0.087  0.000  0.048-  13 1.09  25 1.40  36 1.40
  38  0.413  1.000  0.952-  14 1.09  26 1.40  35 1.40
  39  0.187  0.548  0.048-  15 1.09  33 1.40  28 1.40
  40  0.313  0.452  0.952-  16 1.09  27 1.40  34 1.40
  41  0.087  0.548  0.500-  17 1.09  31 1.40  29 1.40
  42  0.413  0.452  0.500-  18 1.09  32 1.40  30 1.40
  43  0.565  0.092  0.069-  79 1.38  55 1.40  35 1.44
  44  0.935  0.908  0.931-  80 1.38  56 1.40  36 1.44
  45  0.780  0.431  0.023-  81 1.38  58 1.40  51 1.44
  46  0.720  0.569  0.977-  82 1.38  57 1.40  52 1.44
  47  0.519  0.477  0.408-  83 1.38  59 1.40  32 1.44
  48  0.981  0.523  0.592-  84 1.38  60 1.40  31 1.44
  49  0.565  0.569  0.592-  86 1.38  59 1.40  30 1.44
  50  0.935  0.431  0.408-  85 1.38  60 1.40  29 1.44
  51  0.720  0.477  0.069-  87 1.38  57 1.40  45 1.44
  52  0.780  0.523  0.931-  88 1.38  58 1.40  46 1.44
  53  0.981  0.092  0.023-  89 1.38  56 1.40  25 1.44
  54  0.519  0.908  0.977-  90 1.38  55 1.40  26 1.44
  55  0.587  0.000  0.048-  19 1.09  43 1.40  54 1.40
  56  0.913  1.000  0.952-  20 1.09  44 1.40  53 1.40
  57  0.687  0.548  0.048-  21 1.09  51 1.40  46 1.40
  58  0.813  0.452  0.952-  22 1.09  45 1.40  52 1.40
  59  0.587  0.548  0.500-  23 1.09  49 1.40  47 1.40
  60  0.913  0.452  0.500-  24 1.09  50 1.40  48 1.40
  61  0.114  0.196  0.135-  73 1.33  25 1.38   1 2.18
  62  0.386  0.804  0.865-  74 1.33  26 1.38   2 2.18
  63  0.297  0.365  0.062-  75 1.33  27 1.38   3 2.18
  64  0.203  0.635  0.938-  76 1.33  28 1.38   4 2.18
  65  0.016  0.438  0.304-  95 1.33  29 1.38   5 2.18
  66  0.484  0.562  0.696-  96 1.33  30 1.38   6 2.18
  67  0.386  0.365  0.304-  77 1.33  32 1.38   1 2.18
  68  0.114  0.635  0.696-  78 1.33  31 1.38   2 2.18
  69  0.203  0.438  0.135-  75 1.33  33 1.38   5 2.18
  70  0.297  0.562  0.865-  76 1.33  34 1.38   6 2.18
  71  0.484  0.196  0.062-  91 1.33  35 1.38   3 2.18
  72  0.016  0.804  0.938-  92 1.33  36 1.38   4 2.18
  73  0.063  0.254  0.127-  61 1.33  89 1.33   5 2.14
  74  0.437  0.746  0.873-  62 1.33  90 1.33   6 2.14
  75  0.250  0.373  0.127-  63 1.33  69 1.33   1 2.14
  76  0.250  0.627  0.873-  70 1.33  64 1.33   2 2.14
  77  0.437  0.373  0.246-  67 1.33  83 1.33   3 2.14
  78  0.063  0.627  0.754-  68 1.33  84 1.33   4 2.14
  79  0.614  0.196  0.135-  91 1.33  43 1.38   7 2.18
  80  0.886  0.804  0.865-  92 1.33  44 1.38   8 2.18
  81  0.797  0.365  0.062-  93 1.33  45 1.38   9 2.18
  82  0.703  0.635  0.938-  94 1.33  46 1.38  10 2.18
  83  0.516  0.438  0.304-  77 1.33  47 1.38  11 2.18
  84  0.984  0.562  0.696-  78 1.33  48 1.38  12 2.18
  85  0.886  0.365  0.304-  95 1.33  50 1.38   7 2.18
  86  0.614  0.635  0.696-  96 1.33  49 1.38   8 2.18
  87  0.703  0.438  0.135-  93 1.33  51 1.38  11 2.18
  88  0.797  0.562  0.865-  94 1.33  52 1.38  12 2.18
  89  0.984  0.196  0.062-  73 1.33  53 1.38   9 2.18
  90  0.516  0.804  0.938-  74 1.33  54 1.38  10 2.18
  91  0.563  0.254  0.127-  79 1.33  71 1.33  11 2.14
  92  0.937  0.746  0.873-  80 1.33  72 1.33  12 2.14
  93  0.750  0.373  0.127-  81 1.33  87 1.33   7 2.14
  94  0.750  0.627  0.873-  82 1.33  88 1.33   8 2.14
  95  0.937  0.373  0.246-  85 1.33  65 1.33   9 2.14
  96  0.563  0.627  0.754-  86 1.33  66 1.33  10 2.14
  97  0.212  0.425  0.350-   5 2.44   1 2.44
  98  0.288  0.575  0.650-   6 2.44   2 2.44
  99  0.288  0.150  0.075-   3 2.44   1 2.44
 100  0.212  0.850  0.925-   4 2.44   2 2.44
 101  1.000  0.425  0.075-   5 2.44   9 2.44
 102  0.000  0.575  0.925-  12 2.44   4 2.44
 103  0.712  0.425  0.350-  11 2.44   7 2.44
 104  0.788  0.575  0.650-  12 2.44   8 2.44
 105  0.788  0.150  0.075-   9 2.44   7 2.44
 106  0.712  0.850  0.925-  10 2.44   8 2.44
 107  0.500  0.425  0.075-   3 2.44  11 2.44
 108  0.500  0.575  0.925-  10 2.44   6 2.44
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000001  0.034148  0.019715      1.000000
  0.000001  0.000000  0.039431      1.000000
  0.000002  0.034149  0.059146      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    350
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   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=  15785
   dimension x,y,z NGX =   126 NGY =  112 NGZ =  112
   dimension x,y,z NGXF=   252 NGYF=  224 NGZF=  224
   support grid    NGXF=   252 NGYF=  224 NGZF=  224
   ions per type =              12  12  36  36  12
 NGX,Y,Z   is equivalent  to a cutoff of  12.64, 12.50, 12.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.28, 24.99, 24.99 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   123 NGY =  111 NGZ =  111
 SYSTEM =  unknown system                          
 POSCAR =  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.  30.81 27.70 27.70*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.628E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  54.94  1.00 12.01 14.00 35.45
  Ionic Valenz
   ZVAL   =  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
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     576.0000    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 =  0.71E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.49       192.25
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.936525  1.769776 11.933396  0.877080
  Thomas-Fermi vector in A             =   2.063544
 
 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           62
 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 :     3076.72
      direct lattice vectors                 reciprocal lattice vectors
    16.571265980 -0.000223117 -0.000349479     0.060345989  0.011385542  0.019719858
    -2.762530001 14.642017981  0.000015019     0.000001751  0.068296887  0.039430112
    -2.762501763 -7.320797348 12.680473936     0.000001663  0.000000233  0.078861903

  length of vectors
    16.571265985 14.900344377 14.900332514     0.064499161  0.078861895  0.078861903


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3076.72
      direct lattice vectors                 reciprocal lattice vectors
    16.571265980 -0.000223117 -0.000349479     0.060345989  0.011385542  0.019719858
    -2.762530001 14.642017981  0.000015019     0.000001751  0.068296887  0.039430112
    -2.762501763 -7.320797348 12.680473936     0.000001663  0.000000233  0.078861903

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.00000088  0.03414844  0.01971506       0.250
   0.00000083  0.00000012  0.03943095       0.250
   0.00000171  0.03414856  0.05914601       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.00000000  0.00000000  0.50000000       0.250
   0.00000000  0.50000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.24999885  0.28850948  0.21148997
   0.25000041  0.71149257  0.78851128
   0.39426854  0.28852031  0.07708335
   0.10573297  0.71148232  0.92291631
   0.10573083  0.42291630  0.21148031
   0.39426845  0.57708457  0.78851857
   0.74999939  0.28850977  0.21149034
   0.74999974  0.71149287  0.78851165
   0.89426856  0.28852032  0.07708452
   0.60573127  0.71148085  0.92291590
   0.60573076  0.42291660  0.21148069
   0.89427068  0.57708418  0.78851894
   0.15094664  0.00001744  0.08090808
   0.34905165  0.99998264  0.91908923
   0.13950621  0.58088280  0.08088263
   0.36049573  0.41912159  0.91911783
   0.15094815  0.58091089  0.50001712
   0.34905288  0.41908804  0.49998334
   0.65094581  0.00001726  0.08091160
   0.84905082  0.99998246  0.91909275
   0.63950827  0.58088417  0.08088379
   0.86049595  0.41912080  0.91911742
   0.65094860  0.58090708  0.50001749
   0.84905269  0.41909203  0.49998292
   0.06517051  0.09223557  0.06942417
   0.43482657  0.90776346  0.93057786
   0.28045891  0.43058196  0.02281394
   0.21954209  0.56942038  0.97718652
   0.01905592  0.47719838  0.40777021
   0.48094529  0.52279878  0.59222946
   0.06517355  0.56942184  0.59223608
   0.43482797  0.43057640  0.40776437
   0.21954107  0.47718749  0.06941851
   0.28045780  0.52281377  0.93058116
   0.48094343  0.09222927  0.02280015
   0.01905396  0.90777084  0.97720267
   0.08669756  0.00001108  0.04783262
   0.41329959  0.99998989  0.95216784
   0.18721257  0.54781266  0.04781187
   0.31278771  0.45218900  0.95218858
   0.08669963  0.54783200  0.50001065
   0.41330111  0.45216800  0.49999059
   0.56517024  0.09223665  0.06942612
   0.93482659  0.90776347  0.93057902
   0.78046004  0.43058225  0.02281431
   0.71954383  0.56942067  0.97718689
   0.51905468  0.47719965  0.40776979
   0.98094688  0.52279742  0.59223062
   0.56517238  0.56942282  0.59223646
   0.93482808  0.43057493  0.40776396
   0.71954301  0.47718818  0.06941967
   0.78045874  0.52281367  0.93058075
   0.98094284  0.09222927  0.02280131
   0.51905378  0.90777045  0.97720305
   0.58669645  0.00001080  0.04783457
   0.91329908  0.99998961  0.95216979
   0.68721390  0.54781335  0.04781303
   0.81278793  0.45218821  0.95218817
   0.58669865  0.54783122  0.50001024
   0.91330193  0.45216722  0.49999018
   0.11399387  0.19618895  0.13464062
   0.38600388  0.80381202  0.86535983
   0.29667047  0.36536202  0.06155355
   0.20333275  0.63464326  0.93845006
   0.01590372  0.43845799  0.30382295
   0.48409711  0.56154054  0.69617672
   0.38600467  0.36535891  0.30381194
   0.11399648  0.63464069  0.69618851
   0.20332970  0.43845093  0.13464122
   0.29666978  0.56155033  0.86535845
   0.48409637  0.19617718  0.06153999
   0.01590239  0.80382340  0.93845968
   0.06346134  0.25384422  0.12692573
   0.43653722  0.74615596  0.87307315
   0.25000060  0.37308260  0.12692284
   0.25000231  0.62692160  0.87307998
   0.43653707  0.37307365  0.24615539
   0.06346408  0.62692596  0.75384507
   0.61399348  0.19618935  0.13464257
   0.88600389  0.80381203  0.86536100
   0.79667089  0.36536163  0.06155392
   0.70333308  0.63464316  0.93844965
   0.51590296  0.43845857  0.30382253
   0.98409931  0.56153918  0.69617788
   0.88600489  0.36535813  0.30381153
   0.61399520  0.63464099  0.69618889
   0.70333103  0.43845162  0.13464238
   0.79667012  0.56155023  0.86535803
   0.98409506  0.19617650  0.06154115
   0.51590221  0.80382301  0.93846005
   0.56346139  0.25384520  0.12692610
   0.93653735  0.74615665  0.87307431
   0.75000102  0.37308221  0.12692321
   0.75000193  0.62692082  0.87307957
   0.93653749  0.37307326  0.24615576
   0.56346272  0.62692654  0.75384466
   0.21249124  0.42495852  0.34992130
   0.28751084  0.57504752  0.65007837
   0.28750854  0.15007943  0.07504122
   0.21248942  0.84992514  0.92495687
   0.99999995  0.42493950  0.07506132
   0.00000158  0.57506313  0.92493951
   0.71249057  0.42495881  0.34992167
   0.78751594  0.57504986  0.65007875
   0.78750755  0.15007865  0.07504080
   0.71248473  0.84992465  0.92495567
   0.50000022  0.42493960  0.07506173
   0.50000060  0.57506235  0.92493910
 
 position of ions in cartesian coordinates  (Angst):
   2.76154000  2.67603000  2.68171000
  -0.00096000  4.64510000  9.99862000
   5.52354000  3.66012000  0.97732000
  -2.76292000  3.66103000 11.70299000
  -0.00044000  4.64412000  2.68164000
   2.76103000  2.67701000  9.99866000
  11.04718000  2.67592000  2.68154000
   8.28466000  4.64499000  9.99845000
  13.80917000  3.66000000  0.97716000
   5.52269000  3.66090000 11.70281000
   8.28519000  4.64401000  2.68147000
  11.04670000  2.67689000  9.99849000
   2.27782000 -0.59209000  1.02590000
   0.48276000  7.91322000 11.65438000
   0.48365000  7.91314000  1.02559000
   2.27697000 -0.59197000 11.65473000
  -0.48468000  4.84515000  6.34041000
   3.24530000  2.47594000  6.33991000
  10.56343000 -0.59223000  1.02577000
   8.76837000  7.91308000 11.65425000
   8.76931000  7.91304000  1.02543000
  10.56261000 -0.59209000 11.65455000
   7.80097000  4.84498000  6.34024000
  11.53092000  2.47589000  6.33973000
   0.63337000  0.84226000  0.88031000
   2.12718000  6.47882000 11.80003000
   3.39504000  6.13751000  0.28920000
  -0.63443000  1.18363000 12.39112000
  -2.12896000  4.00194000  5.17072000
   4.88959000  3.31913000  7.50959000
  -2.12909000  4.00183000  7.50982000
   4.88972000  3.31925000  5.17050000
   2.12806000  6.47874000  0.88019000
   0.63252000  0.84239000 11.80012000
   7.65207000  1.18340000  0.28895000
  -4.89152000  6.13769000 12.39140000
   1.30452000 -0.35003000  0.60651000
   1.45603000  7.67115000 12.07381000
   1.45692000  7.67102000  0.60622000
   1.30368000 -0.34989000 12.07410000
  -1.45796000  4.36087000  6.34035000
   4.21857000  2.96023000  6.33998000
   8.91899000  0.84215000  0.88016000
  10.41281000  6.47870000 11.79987000
  11.68069000  6.13740000  0.28903000
   7.65123000  1.18352000 12.39095000
   6.15665000  4.00185000  5.17054000
  13.17525000  3.31899000  7.50943000
   6.15652000  4.00173000  7.50965000
  13.17536000  3.31912000  5.17032000
  10.41372000  6.47863000  0.88003000
   8.91817000  0.84228000 11.79994000
  15.93769000  1.18328000  0.28879000
   3.39411000  6.13757000 12.39123000
   9.59013000 -0.35016000  0.60636000
   9.74165000  7.67102000 12.07366000
   9.74257000  7.67091000  0.60606000
   9.58932000 -0.35001000 12.07392000
   6.82766000  4.36075000  6.34017000
  12.50422000  2.96011000  6.33980000
   0.97510000  1.88690000  1.70727000
   1.78546000  5.43422000 10.97305000
   3.73684000  4.89895000  0.78043000
  -0.97621000  2.42221000 11.89993000
  -1.78702000  4.19568000  3.85262000
   4.54764000  3.12541000  8.82769000
   4.54799000  3.12536000  3.85235000
  -1.78737000  4.19574000  8.82797000
   1.78625000  5.43408000  1.70725000
   0.97434000  1.88705000 10.97306000
   7.31014000  2.42180000  0.78019000
  -4.54956000  4.89932000 11.90012000
  -0.00025000  2.78758000  1.60946000
   2.76083000  4.53354000 11.07084000
   2.76155000  4.53345000  1.60936000
  -0.00092000  2.78770000 11.07099000
   5.52334000  3.66040000  3.12122000
  -2.76272000  3.66070000  9.55910000
   9.26072000  1.88678000  1.70712000
  10.07109000  5.43410000 10.97289000
  12.02248000  4.89883000  0.78026000
   7.30943000  2.42210000 11.89975000
   6.49860000  4.19558000  3.85244000
  12.83331000  3.12527000  8.82753000
  12.83363000  3.12524000  3.85217000
   6.49824000  4.19563000  8.82780000
  10.07190000  5.43397000  1.70709000
   9.25998000  1.88694000 10.97288000
  15.59575000  2.42167000  0.78003000
   3.73607000  4.89920000 11.89995000
   8.28538000  2.78748000  1.60929000
  11.04646000  4.53343000 11.07068000
  11.04719000  4.53333000  1.60919000
   8.28471000  2.78758000 11.07081000
  13.80898000  3.66028000  3.12105000
   5.52289000  3.66060000  9.55892000
   1.38063000  3.66050000  4.43710000
   1.37999000  3.66070000  8.24321000
   4.14248000  1.64804000  0.95146000
  -1.38192000  5.67315000 11.72883000
  15.19000000  5.67224000  0.95147000
  -4.14375000  1.64879000 11.72868000
   9.66625000  3.66039000  4.43693000
   9.66570000  3.66062000  8.24304000
  12.42810000  1.64792000  0.95128000
   6.90364000  5.67304000 11.72864000
   6.90437000  5.67235000  0.95165000
   4.14187000  1.64867000 11.72850000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   82903
 k-point  2 :   0.0000 0.5000 0.0000  plane waves:   82866
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   82866
 k-point  4 :   0.0000 0.5000 0.5000  plane waves:   82786

 maximum and minimum number of plane-waves per node :      8378     8207

 maximum number of plane-waves:     82903
 maximum index in each direction: 
   IXMAX=   30   IYMAX=   27   IZMAX=   27
   IXMIN=  -30   IYMIN=  -28   IZMIN=  -28

 NGX is ok and might be reduce to 122
 NGY is ok and might be reduce to 112
 NGZ is ok and might be reduce to 112

 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   221685. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38615. kBytes
   fftplans  :       9758. kBytes
   grid      :      28865. kBytes
   one-center:        342. kBytes
   wavefun   :     114105. kBytes
 
     INWAV:  cpu time   12.8108: real time   12.8725
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 61   NGY = 55   NGZ = 55
  (NGX  =252   NGY  =224   NGZ  =224)
  gives a total of 184525 points

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


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


 Maximum index for augmentation-charges          728 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0054: real time    0.0054


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


    POTLOK:  cpu time    0.3456: real time    0.3460
    SETDIJ:  cpu time    0.0242: real time    0.0244
    TRIAL :  cpu time   19.2943: real time   19.3318
    CORREC:  cpu time    5.0232: real time    5.0283
    CHARGE:  cpu time    1.1272: real time    1.1302
    --------------------------------------------
      LOOP:  cpu time   25.8527: real time   25.8991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8094176E+03  (-0.2893620E-08)
 number of electron     576.0000062 magnetization      -0.0000000
 augmentation part       88.1388072 magnetization       0.0000127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       565.28617240
  Ewald energy   TEWEN  =     23973.85274172
  -Hartree energ DENC   =    -62916.64989167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2337.34854870
  PAW double counting   =     61669.64880711   -62397.16032962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8232.05613457
  atomic energy  EATOM  =     44190.31245018
  ---------------------------------------------------
  free energy    TOTEN  =      -809.41763574 eV

  energy without entropy =     -809.41763574  energy(sigma->0) =     -809.41763574


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




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


    POTLOK:  cpu time    0.3363: real time    0.3365
    SETDIJ:  cpu time    0.0224: real time    0.0224
    TRIAL :  cpu time   16.4583: real time   16.4800
    CORREC:  cpu time    4.9868: real time    5.0066
    CHARGE:  cpu time    1.1355: real time    1.1366
    --------------------------------------------
      LOOP:  cpu time   22.9399: real time   22.9829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4562025E-08  (-0.2778918E-08)
 number of electron     576.0000062 magnetization      -0.0000000
 augmentation part       88.1388074 magnetization       0.0000127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       565.28617240
  Ewald energy   TEWEN  =     23973.85274172
  -Hartree energ DENC   =    -62916.64973229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2337.34851454
  PAW double counting   =     61669.65883866   -62397.17030323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8232.05631773
  atomic energy  EATOM  =     44190.31245018
  ---------------------------------------------------
  free energy    TOTEN  =      -809.41763574 eV

  energy without entropy =     -809.41763574  energy(sigma->0) =     -809.41763574


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


  average scaling for gradient   1.0104


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.7089  0.9406
  (the norm of the test charge is              1.0000)
       1 -75.9128       2 -75.9128       3 -75.9141       4 -75.9141       5 -75.9141
       6 -75.9141       7 -75.9128       8 -75.9129       9 -75.9141      10 -75.9141
      11 -75.9141      12 -75.9141      13 -39.5051      14 -39.5052      15 -39.5030
      16 -39.5029      17 -39.5050      18 -39.5051      19 -39.5050      20 -39.5051
      21 -39.5031      22 -39.5029      23 -39.5050      24 -39.5051      25 -57.0585
      26 -57.0585      27 -57.0553      28 -57.0552      29 -57.0585      30 -57.0585
      31 -57.0585      32 -57.0585      33 -57.0552      34 -57.0552      35 -57.0585
      36 -57.0585      37 -56.3097      38 -56.3097      39 -56.3069      40 -56.3070
      41 -56.3097      42 -56.3097      43 -57.0585      44 -57.0585      45 -57.0553
      46 -57.0552      47 -57.0585      48 -57.0585      49 -57.0585      50 -57.0585
      51 -57.0552      52 -57.0552      53 -57.0585      54 -57.0585      55 -56.3097
      56 -56.3097      57 -56.3069      58 -56.3069      59 -56.3097      60 -56.3097
      61 -71.7716      62 -71.7716      63 -71.7680      64 -71.7680      65 -71.7714
      66 -71.7714      67 -71.7716      68 -71.7716      69 -71.7680      70 -71.7681
      71 -71.7714      72 -71.7714      73 -72.6677      74 -72.6677      75 -72.6639
      76 -72.6639      77 -72.6677      78 -72.6677      79 -71.7716      80 -71.7716
      81 -71.7680      82 -71.7680      83 -71.7714      84 -71.7714      85 -71.7716
      86 -71.7717      87 -71.7680      88 -71.7680      89 -71.7714      90 -71.7714
      91 -72.6677      92 -72.6677      93 -72.6639      94 -72.6639      95 -72.6677
      96 -72.6677      97 -96.7080      98 -96.7079      99 -96.7080     100 -96.7080
     101 -96.7075     102 -96.7075     103 -96.7080     104 -96.7079     105 -96.7080
     106 -96.7080     107 -96.7075     108 -96.7075
 
 
 
 E-fermi :  -1.2706     XC(G=0):  -4.7379     alpha+bet : -3.8348


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.5736      1.00000
      2     -51.5736      1.00000
      3     -51.5736      1.00000
      4     -51.5736      1.00000
      5     -51.5726      1.00000
      6     -51.5726      1.00000
      7     -51.4260      1.00000
      8     -51.4260      1.00000
      9     -51.4260      1.00000
     10     -51.4260      1.00000
     11     -51.4251      1.00000
     12     -51.4251      1.00000
     13     -51.3866      1.00000
     14     -51.3866      1.00000
     15     -51.3866      1.00000
     16     -51.3866      1.00000
     17     -51.3856      1.00000
     18     -51.3855      1.00000
     19     -46.9071      1.00000
     20     -46.9070      1.00000
     21     -46.9070      1.00000
     22     -46.9070      1.00000
     23     -46.9054      1.00000
     24     -46.9054      1.00000
     25     -46.7643      1.00000
     26     -46.7643      1.00000
     27     -46.7643      1.00000
     28     -46.7643      1.00000
     29     -46.7631      1.00000
     30     -46.7631      1.00000
     31     -46.7424      1.00000
     32     -46.7424      1.00000
     33     -46.7424      1.00000
     34     -46.7424      1.00000
     35     -46.7408      1.00000
     36     -46.7408      1.00000
     37     -24.7517      1.00000
     38     -24.7311      1.00000
     39     -24.7248      1.00000
     40     -24.7228      1.00000
     41     -24.7154      1.00000
     42     -24.7062      1.00000
     43     -24.6962      1.00000
     44     -24.6950      1.00000
     45     -24.6719      1.00000
     46     -24.6694      1.00000
     47     -24.6674      1.00000
     48     -24.6650      1.00000
     49     -19.5789      1.00000
     50     -19.5779      1.00000
     51     -19.5644      1.00000
     52     -19.5609      1.00000
     53     -19.5555      1.00000
     54     -19.5232      1.00000
     55     -19.4799      1.00000
     56     -19.4776      1.00000
     57     -19.4609      1.00000
     58     -19.4590      1.00000
     59     -19.4545      1.00000
     60     -19.4183      1.00000
     61     -18.9142      1.00000
     62     -18.9064      1.00000
     63     -18.8961      1.00000
     64     -18.8928      1.00000
     65     -18.8915      1.00000
     66     -18.8906      1.00000
     67     -17.0164      1.00000
     68     -17.0043      1.00000
     69     -16.9766      1.00000
     70     -16.9689      1.00000
     71     -16.9659      1.00000
     72     -16.9561      1.00000
     73     -16.4008      1.00000
     74     -16.3474      1.00000
     75     -16.3466      1.00000
     76     -16.3350      1.00000
     77     -16.3298      1.00000
     78     -16.2924      1.00000
     79     -16.2915      1.00000
     80     -16.2844      1.00000
     81     -16.2636      1.00000
     82     -16.2476      1.00000
     83     -16.2282      1.00000
     84     -16.2279      1.00000
     85     -15.9270      1.00000
     86     -15.9254      1.00000
     87     -15.9238      1.00000
     88     -15.9162      1.00000
     89     -15.8988      1.00000
     90     -15.8813      1.00000
     91     -14.5574      1.00000
     92     -14.5389      1.00000
     93     -14.5174      1.00000
     94     -14.5030      1.00000
     95     -14.5029      1.00000
     96     -14.4988      1.00000
     97     -13.0454      1.00000
     98     -13.0436      1.00000
     99     -13.0289      1.00000
    100     -13.0129      1.00000
    101     -13.0016      1.00000
    102     -12.9610      1.00000
    103     -12.1163      1.00000
    104     -12.1051      1.00000
    105     -12.0853      1.00000
    106     -12.0772      1.00000
    107     -12.0583      1.00000
    108     -12.0540      1.00000
    109     -11.3207      1.00000
    110     -11.3063      1.00000
    111     -11.3038      1.00000
    112     -11.2866      1.00000
    113     -11.2829      1.00000
    114     -11.2550      1.00000
    115     -11.2460      1.00000
    116     -11.2386      1.00000
    117     -11.2323      1.00000
    118     -11.2247      1.00000
    119     -11.2218      1.00000
    120     -11.1743      1.00000
    121     -10.4006      1.00000
    122     -10.3017      1.00000
    123     -10.2342      1.00000
    124     -10.1656      1.00000
    125     -10.1141      1.00000
    126     -10.1100      1.00000
    127      -9.3930      1.00000
    128      -9.1821      1.00000
    129      -9.1786      1.00000
    130      -9.1688      1.00000
    131      -9.1577      1.00000
    132      -9.1050      1.00000
    133      -9.0721      1.00000
    134      -9.0282      1.00000
    135      -8.9884      1.00000
    136      -8.9858      1.00000
    137      -8.8991      1.00000
    138      -8.8892      1.00000
    139      -8.7934      1.00000
    140      -8.7864      1.00000
    141      -8.7594      1.00000
    142      -8.7236      1.00000
    143      -8.6470      1.00000
    144      -8.5382      1.00000
    145      -8.3293      1.00000
    146      -8.3278      1.00000
    147      -8.3125      1.00000
    148      -8.2934      1.00000
    149      -8.2896      1.00000
    150      -8.2884      1.00000
    151      -8.0748      1.00000
    152      -8.0729      1.00000
    153      -8.0701      1.00000
    154      -8.0478      1.00000
    155      -8.0315      1.00000
    156      -8.0103      1.00000
    157      -7.3394      1.00000
    158      -7.1575      1.00000
    159      -7.1413      1.00000
    160      -7.1200      1.00000
    161      -6.9490      1.00000
    162      -6.9063      1.00000
    163      -6.8457      1.00000
    164      -6.8413      1.00000
    165      -6.8343      1.00000
    166      -6.8003      1.00000
    167      -6.6404      1.00000
    168      -6.6172      1.00000
    169      -6.5407      1.00000
    170      -6.5405      1.00000
    171      -6.4675      1.00000
    172      -6.4553      1.00000
    173      -6.2087      1.00000
    174      -6.1802      1.00000
    175      -6.1155      1.00000
    176      -6.0889      1.00000
    177      -6.0464      1.00000
    178      -6.0421      1.00000
    179      -6.0347      1.00000
    180      -6.0157      1.00000
    181      -6.0075      1.00000
    182      -5.9640      1.00000
    183      -5.9637      1.00000
    184      -5.8963      1.00000
    185      -5.8840      1.00000
    186      -5.8203      1.00000
    187      -5.7970      1.00000
    188      -5.7935      1.00000
    189      -5.7818      1.00000
    190      -5.7641      1.00000
    191      -5.7184      1.00000
    192      -5.7026      1.00000
    193      -5.6632      1.00000
    194      -5.6630      1.00000
    195      -5.6404      1.00000
    196      -5.5770      1.00000
    197      -5.5620      1.00000
    198      -5.5423      1.00000
    199      -5.5421      1.00000
    200      -5.5121      1.00000
    201      -5.4991      1.00000
    202      -5.4808      1.00000
    203      -5.4111      1.00000
    204      -5.3697      1.00000
    205      -5.3595      1.00000
    206      -5.3146      1.00000
    207      -5.3026      1.00000
    208      -5.2729      1.00000
    209      -5.2644      1.00000
    210      -5.2565      1.00000
    211      -5.2503      1.00000
    212      -5.1982      1.00000
    213      -5.1819      1.00000
    214      -5.0949      1.00000
    215      -5.0804      1.00000
    216      -5.0728      1.00000
    217      -5.0536      1.00000
    218      -5.0187      1.00000
    219      -4.9976      1.00000
    220      -4.9624      1.00000
    221      -4.9587      1.00000
    222      -4.9259      1.00000
    223      -4.8969      1.00000
    224      -4.8536      1.00000
    225      -4.8527      1.00000
    226      -4.8161      1.00000
    227      -4.7501      1.00000
    228      -4.7362      1.00000
    229      -4.7315      1.00000
    230      -4.7263      1.00000
    231      -4.6990      1.00000
    232      -4.6106      1.00000
    233      -4.5808      1.00000
    234      -4.5767      1.00000
    235      -4.3292      1.00000
    236      -4.3253      1.00000
    237      -4.3111      1.00000
    238      -4.2879      1.00000
    239      -4.2871      1.00000
    240      -4.2489      1.00000
    241      -4.2377      1.00000
    242      -4.2283      1.00000
    243      -4.2261      1.00000
    244      -4.1641      1.00000
    245      -4.0796      1.00000
    246      -4.0680      1.00000
    247      -3.9935      1.00000
    248      -3.9564      1.00000
    249      -3.9237      1.00000
    250      -3.7662      1.00000
    251      -3.7662      1.00000
    252      -3.6291      1.00000
    253      -3.5114      1.00000
    254      -3.4637      1.00000
    255      -3.4022      1.00000
    256      -3.3998      1.00000
    257      -3.3818      1.00000
    258      -3.3789      1.00000
    259      -3.3542      1.00000
    260      -3.3220      1.00000
    261      -3.3183      1.00000
    262      -3.3147      1.00000
    263      -3.3016      1.00000
    264      -3.2874      1.00000
    265      -3.2624      1.00000
    266      -3.2583      1.00000
    267      -3.2362      1.00000
    268      -3.2352      1.00000
    269      -3.2040      1.00000
    270      -3.1946      1.00000
    271      -2.7485      1.00000
    272      -2.6905      1.00000
    273      -2.6730      1.00000
    274      -2.6687      1.00000
    275      -2.5647      1.00000
    276      -2.5470      1.00000
    277      -2.4390      1.00000
    278      -2.4150      1.00000
    279      -2.4103      1.00000
    280      -2.3871      1.00000
    281      -2.2933      1.00000
    282      -2.2857      1.00000
    283      -1.6224      1.00000
    284      -1.5552      1.00000
    285      -1.5023      1.00000
    286      -1.4988      1.00000
    287      -1.4834      1.00000
    288      -1.4753      1.00000
    289      -0.4445      0.00000
    290      -0.3512      0.00000
    291      -0.2856      0.00000
    292      -0.2565      0.00000
    293      -0.2042      0.00000
    294      -0.1647      0.00000
    295       0.1861      0.00000
    296       0.1952      0.00000
    297       0.3500      0.00000
    298       0.3789      0.00000
    299       0.3799      0.00000
    300       0.4010      0.00000
    301       0.4027      0.00000
    302       0.4103      0.00000
    303       0.4916      0.00000
    304       0.4925      0.00000
    305       0.5208      0.00000
    306       0.5244      0.00000
    307       0.5565      0.00000
    308       0.5800      0.00000
    309       0.6921      0.00000
    310       0.7110      0.00000
    311       0.7481      0.00000
    312       0.8449      0.00000
    313       0.8711      0.00000
    314       0.8764      0.00000
    315       0.9565      0.00000
    316       0.9579      0.00000
    317       0.9915      0.00000
    318       1.0144      0.00000
    319       1.6030      0.00000
    320       1.6030      0.00000
    321       1.6119      0.00000
    322       1.6280      0.00000
    323       1.6339      0.00000
    324       1.6987      0.00000
    325       1.7555      0.00000
    326       1.8025      0.00000
    327       1.8403      0.00000
    328       1.9121      0.00000
    329       1.9321      0.00000
    330       2.0456      0.00000
    331       2.2008      0.00000
    332       2.2829      0.00000
    333       2.3897      0.00000
    334       2.3995      0.00000
    335       2.4400      0.00000
    336       2.4908      0.00000
    337       2.5164      0.00000
    338       2.5474      0.00000
    339       2.6254      0.00000
    340       2.7008      0.00000
    341       2.7404      0.00000
    342       2.7449      0.00000
    343       2.7470      0.00000
    344       2.7672      0.00000
    345       2.7842      0.00000
    346       2.8008      0.00000
    347       2.8078      0.00000
    348       3.0576      0.00000
    349       3.0953      0.00000
    350       3.1070      0.00000

 k-point     2 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.5736      1.00000
      2     -51.5736      1.00000
      3     -51.5736      1.00000
      4     -51.5736      1.00000
      5     -51.5726      1.00000
      6     -51.5726      1.00000
      7     -51.4260      1.00000
      8     -51.4260      1.00000
      9     -51.4260      1.00000
     10     -51.4260      1.00000
     11     -51.4251      1.00000
     12     -51.4251      1.00000
     13     -51.3866      1.00000
     14     -51.3866      1.00000
     15     -51.3866      1.00000
     16     -51.3866      1.00000
     17     -51.3856      1.00000
     18     -51.3855      1.00000
     19     -46.9071      1.00000
     20     -46.9070      1.00000
     21     -46.9070      1.00000
     22     -46.9070      1.00000
     23     -46.9054      1.00000
     24     -46.9054      1.00000
     25     -46.7643      1.00000
     26     -46.7643      1.00000
     27     -46.7643      1.00000
     28     -46.7643      1.00000
     29     -46.7631      1.00000
     30     -46.7631      1.00000
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    265      -3.2649      1.00000
    266      -3.2489      1.00000
    267      -3.2339      1.00000
    268      -3.2214      1.00000
    269      -3.2016      1.00000
    270      -3.1968      1.00000
    271      -2.7387      1.00000
    272      -2.6956      1.00000
    273      -2.6797      1.00000
    274      -2.6230      1.00000
    275      -2.5974      1.00000
    276      -2.5552      1.00000
    277      -2.4461      1.00000
    278      -2.4080      1.00000
    279      -2.4058      1.00000
    280      -2.3812      1.00000
    281      -2.3100      1.00000
    282      -2.2713      1.00000
    283      -1.5922      1.00000
    284      -1.5915      1.00000
    285      -1.5074      1.00000
    286      -1.4897      1.00000
    287      -1.4896      1.00000
    288      -1.4655      1.00000
    289      -0.4158      0.00000
    290      -0.3470      0.00000
    291      -0.3290      0.00000
    292      -0.2606      0.00000
    293      -0.2331      0.00000
    294      -0.1442      0.00000
    295       0.1881      0.00000
    296       0.3064      0.00000
    297       0.3393      0.00000
    298       0.3566      0.00000
    299       0.3835      0.00000
    300       0.4006      0.00000
    301       0.4045      0.00000
    302       0.4216      0.00000
    303       0.4225      0.00000
    304       0.4947      0.00000
    305       0.5081      0.00000
    306       0.5161      0.00000
    307       0.5287      0.00000
    308       0.6535      0.00000
    309       0.6800      0.00000
    310       0.7181      0.00000
    311       0.7256      0.00000
    312       0.8054      0.00000
    313       0.8696      0.00000
    314       0.9338      0.00000
    315       0.9383      0.00000
    316       0.9482      0.00000
    317       1.0007      0.00000
    318       1.0071      0.00000
    319       1.6057      0.00000
    320       1.6153      0.00000
    321       1.6162      0.00000
    322       1.6321      0.00000
    323       1.6520      0.00000
    324       1.6733      0.00000
    325       1.7366      0.00000
    326       1.7956      0.00000
    327       1.8255      0.00000
    328       1.9367      0.00000
    329       1.9374      0.00000
    330       2.0506      0.00000
    331       2.2626      0.00000
    332       2.3128      0.00000
    333       2.3661      0.00000
    334       2.3883      0.00000
    335       2.4177      0.00000
    336       2.4720      0.00000
    337       2.4869      0.00000
    338       2.5276      0.00000
    339       2.6989      0.00000
    340       2.7036      0.00000
    341       2.7178      0.00000
    342       2.7437      0.00000
    343       2.7490      0.00000
    344       2.7561      0.00000
    345       2.7652      0.00000
    346       2.8029      0.00000
    347       2.8615      0.00000
    348       2.9606      0.00000
    349       3.0409      0.00000
    350       3.1553      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.5736      1.00000
      2     -51.5736      1.00000
      3     -51.5736      1.00000
      4     -51.5736      1.00000
      5     -51.5726      1.00000
      6     -51.5726      1.00000
      7     -51.4260      1.00000
      8     -51.4260      1.00000
      9     -51.4260      1.00000
     10     -51.4260      1.00000
     11     -51.4251      1.00000
     12     -51.4251      1.00000
     13     -51.3866      1.00000
     14     -51.3866      1.00000
     15     -51.3866      1.00000
     16     -51.3866      1.00000
     17     -51.3856      1.00000
     18     -51.3855      1.00000
     19     -46.9070      1.00000
     20     -46.9070      1.00000
     21     -46.9070      1.00000
     22     -46.9070      1.00000
     23     -46.9054      1.00000
     24     -46.9054      1.00000
     25     -46.7643      1.00000
     26     -46.7643      1.00000
     27     -46.7643      1.00000
     28     -46.7643      1.00000
     29     -46.7631      1.00000
     30     -46.7631      1.00000
     31     -46.7424      1.00000
     32     -46.7424      1.00000
     33     -46.7424      1.00000
     34     -46.7424      1.00000
     35     -46.7408      1.00000
     36     -46.7408      1.00000
     37     -24.7456      1.00000
     38     -24.7363      1.00000
     39     -24.7311      1.00000
     40     -24.7292      1.00000
     41     -24.7062      1.00000
     42     -24.7012      1.00000
     43     -24.6949      1.00000
     44     -24.6878      1.00000
     45     -24.6831      1.00000
     46     -24.6738      1.00000
     47     -24.6694      1.00000
     48     -24.6581      1.00000
     49     -19.5782      1.00000
     50     -19.5713      1.00000
     51     -19.5639      1.00000
     52     -19.5598      1.00000
     53     -19.5502      1.00000
     54     -19.5496      1.00000
     55     -19.4772      1.00000
     56     -19.4643      1.00000
     57     -19.4614      1.00000
     58     -19.4594      1.00000
     59     -19.4418      1.00000
     60     -19.4339      1.00000
     61     -18.9078      1.00000
     62     -18.9061      1.00000
     63     -18.9042      1.00000
     64     -18.8974      1.00000
     65     -18.8929      1.00000
     66     -18.8829      1.00000
     67     -17.0051      1.00000
     68     -17.0028      1.00000
     69     -17.0020      1.00000
     70     -16.9812      1.00000
     71     -16.9682      1.00000
     72     -16.9292      1.00000
     73     -16.3808      1.00000
     74     -16.3602      1.00000
     75     -16.3354      1.00000
     76     -16.3352      1.00000
     77     -16.3317      1.00000
     78     -16.2989      1.00000
     79     -16.2984      1.00000
     80     -16.2980      1.00000
     81     -16.2732      1.00000
     82     -16.2395      1.00000
     83     -16.2206      1.00000
     84     -16.2173      1.00000
     85     -15.9286      1.00000
     86     -15.9230      1.00000
     87     -15.9220      1.00000
     88     -15.9206      1.00000
     89     -15.9201      1.00000
     90     -15.8648      1.00000
     91     -14.5401      1.00000
     92     -14.5394      1.00000
     93     -14.5385      1.00000
     94     -14.5152      1.00000
     95     -14.5020      1.00000
     96     -14.4826      1.00000
     97     -13.0469      1.00000
     98     -13.0413      1.00000
     99     -13.0173      1.00000
    100     -12.9999      1.00000
    101     -12.9971      1.00000
    102     -12.9907      1.00000
    103     -12.1292      1.00000
    104     -12.0859      1.00000
    105     -12.0848      1.00000
    106     -12.0749      1.00000
    107     -12.0585      1.00000
    108     -12.0585      1.00000
    109     -11.3717      1.00000
    110     -11.3108      1.00000
    111     -11.2940      1.00000
    112     -11.2605      1.00000
    113     -11.2586      1.00000
    114     -11.2567      1.00000
    115     -11.2459      1.00000
    116     -11.2308      1.00000
    117     -11.2308      1.00000
    118     -11.2165      1.00000
    119     -11.2130      1.00000
    120     -11.2074      1.00000
    121     -10.3281      1.00000
    122     -10.2987      1.00000
    123     -10.2984      1.00000
    124     -10.2321      1.00000
    125     -10.1162      1.00000
    126     -10.0864      1.00000
    127      -9.2208      1.00000
    128      -9.2096      1.00000
    129      -9.2075      1.00000
    130      -9.1543      1.00000
    131      -9.1163      1.00000
    132      -9.1129      1.00000
    133      -9.0607      1.00000
    134      -9.0358      1.00000
    135      -8.9864      1.00000
    136      -8.9785      1.00000
    137      -8.9732      1.00000
    138      -8.9544      1.00000
    139      -8.8955      1.00000
    140      -8.8398      1.00000
    141      -8.7033      1.00000
    142      -8.6147      1.00000
    143      -8.6127      1.00000
    144      -8.6115      1.00000
    145      -8.3288      1.00000
    146      -8.3209      1.00000
    147      -8.3187      1.00000
    148      -8.2946      1.00000
    149      -8.2932      1.00000
    150      -8.2858      1.00000
    151      -8.0890      1.00000
    152      -8.0726      1.00000
    153      -8.0489      1.00000
    154      -8.0334      1.00000
    155      -8.0297      1.00000
    156      -8.0273      1.00000
    157      -7.1992      1.00000
    158      -7.1780      1.00000
    159      -7.1768      1.00000
    160      -7.0457      1.00000
    161      -6.9637      1.00000
    162      -6.9558      1.00000
    163      -6.9338      1.00000
    164      -6.8443      1.00000
    165      -6.7955      1.00000
    166      -6.7481      1.00000
    167      -6.7374      1.00000
    168      -6.6471      1.00000
    169      -6.5646      1.00000
    170      -6.5403      1.00000
    171      -6.4771      1.00000
    172      -6.4324      1.00000
    173      -6.1945      1.00000
    174      -6.1267      1.00000
    175      -6.1232      1.00000
    176      -6.0924      1.00000
    177      -6.0857      1.00000
    178      -6.0410      1.00000
    179      -6.0244      1.00000
    180      -6.0236      1.00000
    181      -5.9677      1.00000
    182      -5.9412      1.00000
    183      -5.9244      1.00000
    184      -5.8718      1.00000
    185      -5.8700      1.00000
    186      -5.8286      1.00000
    187      -5.8285      1.00000
    188      -5.8100      1.00000
    189      -5.8088      1.00000
    190      -5.7878      1.00000
    191      -5.7405      1.00000
    192      -5.7127      1.00000
    193      -5.6920      1.00000
    194      -5.6653      1.00000
    195      -5.6131      1.00000
    196      -5.5677      1.00000
    197      -5.5561      1.00000
    198      -5.5303      1.00000
    199      -5.5301      1.00000
    200      -5.5276      1.00000
    201      -5.5167      1.00000
    202      -5.4765      1.00000
    203      -5.4322      1.00000
    204      -5.4130      1.00000
    205      -5.3507      1.00000
    206      -5.2824      1.00000
    207      -5.2688      1.00000
    208      -5.2519      1.00000
    209      -5.2483      1.00000
    210      -5.2413      1.00000
    211      -5.2061      1.00000
    212      -5.1894      1.00000
    213      -5.1857      1.00000
    214      -5.1105      1.00000
    215      -5.0787      1.00000
    216      -5.0722      1.00000
    217      -5.0420      1.00000
    218      -5.0262      1.00000
    219      -4.9987      1.00000
    220      -4.9891      1.00000
    221      -4.9580      1.00000
    222      -4.9335      1.00000
    223      -4.8904      1.00000
    224      -4.8797      1.00000
    225      -4.8430      1.00000
    226      -4.8229      1.00000
    227      -4.8038      1.00000
    228      -4.7640      1.00000
    229      -4.7536      1.00000
    230      -4.6751      1.00000
    231      -4.6408      1.00000
    232      -4.5965      1.00000
    233      -4.5906      1.00000
    234      -4.5759      1.00000
    235      -4.3537      1.00000
    236      -4.3425      1.00000
    237      -4.2958      1.00000
    238      -4.2942      1.00000
    239      -4.2679      1.00000
    240      -4.2677      1.00000
    241      -4.2610      1.00000
    242      -4.2227      1.00000
    243      -4.2167      1.00000
    244      -4.1873      1.00000
    245      -4.1861      1.00000
    246      -3.9808      1.00000
    247      -3.9326      1.00000
    248      -3.8963      1.00000
    249      -3.8928      1.00000
    250      -3.8815      1.00000
    251      -3.7272      1.00000
    252      -3.5938      1.00000
    253      -3.5787      1.00000
    254      -3.4590      1.00000
    255      -3.4196      1.00000
    256      -3.3932      1.00000
    257      -3.3894      1.00000
    258      -3.3597      1.00000
    259      -3.3450      1.00000
    260      -3.3365      1.00000
    261      -3.3175      1.00000
    262      -3.3092      1.00000
    263      -3.2975      1.00000
    264      -3.2940      1.00000
    265      -3.2774      1.00000
    266      -3.2633      1.00000
    267      -3.2263      1.00000
    268      -3.2239      1.00000
    269      -3.2065      1.00000
    270      -3.1933      1.00000
    271      -2.7302      1.00000
    272      -2.6810      1.00000
    273      -2.6709      1.00000
    274      -2.6601      1.00000
    275      -2.5883      1.00000
    276      -2.5546      1.00000
    277      -2.4579      1.00000
    278      -2.4236      1.00000
    279      -2.3755      1.00000
    280      -2.3737      1.00000
    281      -2.3364      1.00000
    282      -2.2627      1.00000
    283      -1.6225      1.00000
    284      -1.5570      1.00000
    285      -1.5246      1.00000
    286      -1.5017      1.00000
    287      -1.4744      1.00000
    288      -1.4535      1.00000
    289      -0.3984      0.00000
    290      -0.3607      0.00000
    291      -0.3544      0.00000
    292      -0.3125      0.00000
    293      -0.1892      0.00000
    294      -0.0553      0.00000
    295       0.1923      0.00000
    296       0.1932      0.00000
    297       0.3128      0.00000
    298       0.3785      0.00000
    299       0.3895      0.00000
    300       0.4021      0.00000
    301       0.4107      0.00000
    302       0.4115      0.00000
    303       0.4503      0.00000
    304       0.4630      0.00000
    305       0.4809      0.00000
    306       0.5039      0.00000
    307       0.5260      0.00000
    308       0.6734      0.00000
    309       0.7028      0.00000
    310       0.7445      0.00000
    311       0.7466      0.00000
    312       0.8032      0.00000
    313       0.8949      0.00000
    314       0.9250      0.00000
    315       0.9374      0.00000
    316       0.9527      0.00000
    317       0.9991      0.00000
    318       1.0062      0.00000
    319       1.6059      0.00000
    320       1.6197      0.00000
    321       1.6252      0.00000
    322       1.6299      0.00000
    323       1.6436      0.00000
    324       1.6797      0.00000
    325       1.6931      0.00000
    326       1.7799      0.00000
    327       1.8731      0.00000
    328       1.9055      0.00000
    329       1.9380      0.00000
    330       2.0659      0.00000
    331       2.2758      0.00000
    332       2.3254      0.00000
    333       2.3429      0.00000
    334       2.3835      0.00000
    335       2.4118      0.00000
    336       2.4587      0.00000
    337       2.4965      0.00000
    338       2.5088      0.00000
    339       2.7005      0.00000
    340       2.7103      0.00000
    341       2.7181      0.00000
    342       2.7412      0.00000
    343       2.7498      0.00000
    344       2.7648      0.00000
    345       2.7744      0.00000
    346       2.7997      0.00000
    347       2.8556      0.00000
    348       2.9714      0.00000
    349       3.0605      0.00000
    350       3.1532      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.5736      1.00000
      2     -51.5736      1.00000
      3     -51.5736      1.00000
      4     -51.5736      1.00000
      5     -51.5726      1.00000
      6     -51.5726      1.00000
      7     -51.4260      1.00000
      8     -51.4260      1.00000
      9     -51.4260      1.00000
     10     -51.4260      1.00000
     11     -51.4251      1.00000
     12     -51.4251      1.00000
     13     -51.3866      1.00000
     14     -51.3866      1.00000
     15     -51.3866      1.00000
     16     -51.3866      1.00000
     17     -51.3855      1.00000
     18     -51.3855      1.00000
     19     -46.9070      1.00000
     20     -46.9071      1.00000
     21     -46.9071      1.00000
     22     -46.9070      1.00000
     23     -46.9054      1.00000
     24     -46.9054      1.00000
     25     -46.7643      1.00000
     26     -46.7643      1.00000
     27     -46.7643      1.00000
     28     -46.7643      1.00000
     29     -46.7631      1.00000
     30     -46.7631      1.00000
     31     -46.7424      1.00000
     32     -46.7424      1.00000
     33     -46.7424      1.00000
     34     -46.7424      1.00000
     35     -46.7408      1.00000
     36     -46.7408      1.00000
     37     -24.7517      1.00000
     38     -24.7311      1.00000
     39     -24.7248      1.00000
     40     -24.7228      1.00000
     41     -24.7154      1.00000
     42     -24.7062      1.00000
     43     -24.6962      1.00000
     44     -24.6950      1.00000
     45     -24.6719      1.00000
     46     -24.6694      1.00000
     47     -24.6674      1.00000
     48     -24.6650      1.00000
     49     -19.5789      1.00000
     50     -19.5779      1.00000
     51     -19.5644      1.00000
     52     -19.5609      1.00000
     53     -19.5556      1.00000
     54     -19.5232      1.00000
     55     -19.4799      1.00000
     56     -19.4776      1.00000
     57     -19.4609      1.00000
     58     -19.4590      1.00000
     59     -19.4545      1.00000
     60     -19.4183      1.00000
     61     -18.9142      1.00000
     62     -18.9064      1.00000
     63     -18.8961      1.00000
     64     -18.8928      1.00000
     65     -18.8915      1.00000
     66     -18.8906      1.00000
     67     -17.0164      1.00000
     68     -17.0043      1.00000
     69     -16.9766      1.00000
     70     -16.9689      1.00000
     71     -16.9659      1.00000
     72     -16.9561      1.00000
     73     -16.4008      1.00000
     74     -16.3474      1.00000
     75     -16.3466      1.00000
     76     -16.3350      1.00000
     77     -16.3298      1.00000
     78     -16.2924      1.00000
     79     -16.2915      1.00000
     80     -16.2845      1.00000
     81     -16.2636      1.00000
     82     -16.2476      1.00000
     83     -16.2282      1.00000
     84     -16.2279      1.00000
     85     -15.9270      1.00000
     86     -15.9254      1.00000
     87     -15.9238      1.00000
     88     -15.9162      1.00000
     89     -15.8988      1.00000
     90     -15.8813      1.00000
     91     -14.5574      1.00000
     92     -14.5389      1.00000
     93     -14.5174      1.00000
     94     -14.5030      1.00000
     95     -14.5029      1.00000
     96     -14.4988      1.00000
     97     -13.0454      1.00000
     98     -13.0436      1.00000
     99     -13.0289      1.00000
    100     -13.0129      1.00000
    101     -13.0016      1.00000
    102     -12.9610      1.00000
    103     -12.1163      1.00000
    104     -12.1051      1.00000
    105     -12.0853      1.00000
    106     -12.0772      1.00000
    107     -12.0583      1.00000
    108     -12.0540      1.00000
    109     -11.3207      1.00000
    110     -11.3063      1.00000
    111     -11.3038      1.00000
    112     -11.2866      1.00000
    113     -11.2829      1.00000
    114     -11.2550      1.00000
    115     -11.2460      1.00000
    116     -11.2386      1.00000
    117     -11.2323      1.00000
    118     -11.2247      1.00000
    119     -11.2218      1.00000
    120     -11.1743      1.00000
    121     -10.4006      1.00000
    122     -10.3017      1.00000
    123     -10.2342      1.00000
    124     -10.1656      1.00000
    125     -10.1141      1.00000
    126     -10.1100      1.00000
    127      -9.3930      1.00000
    128      -9.1821      1.00000
    129      -9.1786      1.00000
    130      -9.1688      1.00000
    131      -9.1577      1.00000
    132      -9.1050      1.00000
    133      -9.0721      1.00000
    134      -9.0282      1.00000
    135      -8.9884      1.00000
    136      -8.9858      1.00000
    137      -8.8991      1.00000
    138      -8.8892      1.00000
    139      -8.7934      1.00000
    140      -8.7864      1.00000
    141      -8.7594      1.00000
    142      -8.7236      1.00000
    143      -8.6470      1.00000
    144      -8.5382      1.00000
    145      -8.3293      1.00000
    146      -8.3278      1.00000
    147      -8.3125      1.00000
    148      -8.2934      1.00000
    149      -8.2896      1.00000
    150      -8.2884      1.00000
    151      -8.0748      1.00000
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    156      -8.0103      1.00000
    157      -7.3395      1.00000
    158      -7.1575      1.00000
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    160      -7.1200      1.00000
    161      -6.9490      1.00000
    162      -6.9063      1.00000
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    167      -6.6404      1.00000
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    170      -6.5405      1.00000
    171      -6.4675      1.00000
    172      -6.4553      1.00000
    173      -6.2087      1.00000
    174      -6.1802      1.00000
    175      -6.1155      1.00000
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    198      -5.5423      1.00000
    199      -5.5421      1.00000
    200      -5.5122      1.00000
    201      -5.4991      1.00000
    202      -5.4808      1.00000
    203      -5.4111      1.00000
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    205      -5.3595      1.00000
    206      -5.3146      1.00000
    207      -5.3026      1.00000
    208      -5.2729      1.00000
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    211      -5.2503      1.00000
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    213      -5.1819      1.00000
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    215      -5.0804      1.00000
    216      -5.0728      1.00000
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    251      -3.7662      1.00000
    252      -3.6291      1.00000
    253      -3.5114      1.00000
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    255      -3.4022      1.00000
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    275      -2.5647      1.00000
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    277      -2.4390      1.00000
    278      -2.4150      1.00000
    279      -2.4103      1.00000
    280      -2.3871      1.00000
    281      -2.2932      1.00000
    282      -2.2857      1.00000
    283      -1.6223      1.00000
    284      -1.5551      1.00000
    285      -1.5022      1.00000
    286      -1.4987      1.00000
    287      -1.4834      1.00000
    288      -1.4753      1.00000
    289      -0.4445      0.00000
    290      -0.3512      0.00000
    291      -0.2857      0.00000
    292      -0.2565      0.00000
    293      -0.2042      0.00000
    294      -0.1647      0.00000
    295       0.1861      0.00000
    296       0.1952      0.00000
    297       0.3500      0.00000
    298       0.3789      0.00000
    299       0.3799      0.00000
    300       0.4010      0.00000
    301       0.4027      0.00000
    302       0.4103      0.00000
    303       0.4916      0.00000
    304       0.4925      0.00000
    305       0.5208      0.00000
    306       0.5244      0.00000
    307       0.5565      0.00000
    308       0.5800      0.00000
    309       0.6921      0.00000
    310       0.7110      0.00000
    311       0.7481      0.00000
    312       0.8449      0.00000
    313       0.8711      0.00000
    314       0.8763      0.00000
    315       0.9565      0.00000
    316       0.9578      0.00000
    317       0.9915      0.00000
    318       1.0144      0.00000
    319       1.6029      0.00000
    320       1.6030      0.00000
    321       1.6119      0.00000
    322       1.6280      0.00000
    323       1.6339      0.00000
    324       1.6987      0.00000
    325       1.7555      0.00000
    326       1.8025      0.00000
    327       1.8403      0.00000
    328       1.9119      0.00000
    329       1.9320      0.00000
    330       2.0456      0.00000
    331       2.2007      0.00000
    332       2.2829      0.00000
    333       2.3897      0.00000
    334       2.3995      0.00000
    335       2.4395      0.00000
    336       2.4909      0.00000
    337       2.5164      0.00000
    338       2.5477      0.00000
    339       2.6260      0.00000
    340       2.7009      0.00000
    341       2.7403      0.00000
    342       2.7450      0.00000
    343       2.7470      0.00000
    344       2.7671      0.00000
    345       2.7842      0.00000
    346       2.8044      0.00000
    347       2.8088      0.00000
    348       3.0339      0.00000
    349       3.0978      0.00000
    350       3.1666      0.00000

 k-point     2 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.5736      1.00000
      2     -51.5736      1.00000
      3     -51.5736      1.00000
      4     -51.5736      1.00000
      5     -51.5726      1.00000
      6     -51.5726      1.00000
      7     -51.4260      1.00000
      8     -51.4260      1.00000
      9     -51.4260      1.00000
     10     -51.4260      1.00000
     11     -51.4251      1.00000
     12     -51.4251      1.00000
     13     -51.3866      1.00000
     14     -51.3866      1.00000
     15     -51.3866      1.00000
     16     -51.3866      1.00000
     17     -51.3855      1.00000
     18     -51.3855      1.00000
     19     -46.9070      1.00000
     20     -46.9071      1.00000
     21     -46.9071      1.00000
     22     -46.9070      1.00000
     23     -46.9054      1.00000
     24     -46.9054      1.00000
     25     -46.7643      1.00000
     26     -46.7643      1.00000
     27     -46.7643      1.00000
     28     -46.7643      1.00000
     29     -46.7631      1.00000
     30     -46.7631      1.00000
     31     -46.7424      1.00000
     32     -46.7424      1.00000
     33     -46.7424      1.00000
     34     -46.7424      1.00000
     35     -46.7408      1.00000
     36     -46.7408      1.00000
     37     -24.7449      1.00000
     38     -24.7374      1.00000
     39     -24.7298      1.00000
     40     -24.7249      1.00000
     41     -24.7166      1.00000
     42     -24.7019      1.00000
     43     -24.6965      1.00000
     44     -24.6836      1.00000
     45     -24.6760      1.00000
     46     -24.6730      1.00000
     47     -24.6680      1.00000
     48     -24.6641      1.00000
     49     -19.5789      1.00000
     50     -19.5670      1.00000
     51     -19.5645      1.00000
     52     -19.5619      1.00000
     53     -19.5579      1.00000
     54     -19.5437      1.00000
     55     -19.4791      1.00000
     56     -19.4601      1.00000
     57     -19.4599      1.00000
     58     -19.4567      1.00000
     59     -19.4506      1.00000
     60     -19.4306      1.00000
     61     -18.9064      1.00000
     62     -18.9050      1.00000
     63     -18.9005      1.00000
     64     -18.8991      1.00000
     65     -18.8913      1.00000
     66     -18.8898      1.00000
     67     -17.0030      1.00000
     68     -16.9998      1.00000
     69     -16.9851      1.00000
     70     -16.9801      1.00000
     71     -16.9663      1.00000
     72     -16.9539      1.00000
     73     -16.3807      1.00000
     74     -16.3604      1.00000
     75     -16.3471      1.00000
     76     -16.3470      1.00000
     77     -16.3293      1.00000
     78     -16.3000      1.00000
     79     -16.2829      1.00000
     80     -16.2750      1.00000
     81     -16.2634      1.00000
     82     -16.2478      1.00000
     83     -16.2394      1.00000
     84     -16.2204      1.00000
     85     -15.9275      1.00000
     86     -15.9255      1.00000
     87     -15.9226      1.00000
     88     -15.9190      1.00000
     89     -15.9013      1.00000
     90     -15.8801      1.00000
     91     -14.5401      1.00000
     92     -14.5348      1.00000
     93     -14.5203      1.00000
     94     -14.5199      1.00000
     95     -14.5034      1.00000
     96     -14.4967      1.00000
     97     -13.0456      1.00000
     98     -13.0271      1.00000
     99     -13.0201      1.00000
    100     -13.0163      1.00000
    101     -13.0002      1.00000
    102     -12.9886      1.00000
    103     -12.1174      1.00000
    104     -12.1025      1.00000
    105     -12.0863      1.00000
    106     -12.0698      1.00000
    107     -12.0666      1.00000
    108     -12.0545      1.00000
    109     -11.3253      1.00000
    110     -11.2925      1.00000
    111     -11.2803      1.00000
    112     -11.2737      1.00000
    113     -11.2606      1.00000
    114     -11.2583      1.00000
    115     -11.2529      1.00000
    116     -11.2500      1.00000
    117     -11.2478      1.00000
    118     -11.2210      1.00000
    119     -11.2183      1.00000
    120     -11.2048      1.00000
    121     -10.3276      1.00000
    122     -10.2975      1.00000
    123     -10.2436      1.00000
    124     -10.2332      1.00000
    125     -10.1644      1.00000
    126     -10.1124      1.00000
    127      -9.2187      1.00000
    128      -9.2061      1.00000
    129      -9.1810      1.00000
    130      -9.1715      1.00000
    131      -9.1565      1.00000
    132      -9.1082      1.00000
    133      -9.0721      1.00000
    134      -9.0594      1.00000
    135      -9.0205      1.00000
    136      -8.9975      1.00000
    137      -8.9005      1.00000
    138      -8.8970      1.00000
    139      -8.8365      1.00000
    140      -8.7593      1.00000
    141      -8.7288      1.00000
    142      -8.7052      1.00000
    143      -8.6451      1.00000
    144      -8.6098      1.00000
    145      -8.3278      1.00000
    146      -8.3232      1.00000
    147      -8.3174      1.00000
    148      -8.2926      1.00000
    149      -8.2907      1.00000
    150      -8.2881      1.00000
    151      -8.0715      1.00000
    152      -8.0680      1.00000
    153      -8.0523      1.00000
    154      -8.0512      1.00000
    155      -8.0325      1.00000
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    157      -7.2094      1.00000
    158      -7.1470      1.00000
    159      -7.1459      1.00000
    160      -7.1123      1.00000
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    164      -6.8224      1.00000
    165      -6.7961      1.00000
    166      -6.7425      1.00000
    167      -6.6843      1.00000
    168      -6.6281      1.00000
    169      -6.5660      1.00000
    170      -6.5414      1.00000
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    172      -6.4438      1.00000
    173      -6.2096      1.00000
    174      -6.1995      1.00000
    175      -6.0856      1.00000
    176      -6.0805      1.00000
    177      -6.0733      1.00000
    178      -6.0364      1.00000
    179      -6.0333      1.00000
    180      -6.0010      1.00000
    181      -5.9789      1.00000
    182      -5.9692      1.00000
    183      -5.9413      1.00000
    184      -5.9044      1.00000
    185      -5.8840      1.00000
    186      -5.8735      1.00000
    187      -5.8164      1.00000
    188      -5.7951      1.00000
    189      -5.7582      1.00000
    190      -5.7447      1.00000
    191      -5.7445      1.00000
    192      -5.7006      1.00000
    193      -5.6975      1.00000
    194      -5.6593      1.00000
    195      -5.5972      1.00000
    196      -5.5834      1.00000
    197      -5.5577      1.00000
    198      -5.5505      1.00000
    199      -5.5389      1.00000
    200      -5.5184      1.00000
    201      -5.5084      1.00000
    202      -5.4753      1.00000
    203      -5.4682      1.00000
    204      -5.3484      1.00000
    205      -5.3467      1.00000
    206      -5.2869      1.00000
    207      -5.2796      1.00000
    208      -5.2672      1.00000
    209      -5.2556      1.00000
    210      -5.2297      1.00000
    211      -5.2156      1.00000
    212      -5.2073      1.00000
    213      -5.1976      1.00000
    214      -5.0998      1.00000
    215      -5.0723      1.00000
    216      -5.0626      1.00000
    217      -5.0535      1.00000
    218      -5.0262      1.00000
    219      -5.0230      1.00000
    220      -4.9625      1.00000
    221      -4.9598      1.00000
    222      -4.9234      1.00000
    223      -4.9091      1.00000
    224      -4.8776      1.00000
    225      -4.8455      1.00000
    226      -4.8145      1.00000
    227      -4.7738      1.00000
    228      -4.7376      1.00000
    229      -4.7322      1.00000
    230      -4.7290      1.00000
    231      -4.6814      1.00000
    232      -4.6256      1.00000
    233      -4.6082      1.00000
    234      -4.5597      1.00000
    235      -4.3551      1.00000
    236      -4.3307      1.00000
    237      -4.3042      1.00000
    238      -4.2957      1.00000
    239      -4.2869      1.00000
    240      -4.2780      1.00000
    241      -4.2507      1.00000
    242      -4.2248      1.00000
    243      -4.2134      1.00000
    244      -4.1737      1.00000
    245      -4.0932      1.00000
    246      -3.9991      1.00000
    247      -3.9917      1.00000
    248      -3.8899      1.00000
    249      -3.8377      1.00000
    250      -3.8026      1.00000
    251      -3.7545      1.00000
    252      -3.6171      1.00000
    253      -3.5751      1.00000
    254      -3.4501      1.00000
    255      -3.4199      1.00000
    256      -3.4177      1.00000
    257      -3.4092      1.00000
    258      -3.3706      1.00000
    259      -3.3561      1.00000
    260      -3.3386      1.00000
    261      -3.3216      1.00000
    262      -3.3211      1.00000
    263      -3.3030      1.00000
    264      -3.2936      1.00000
    265      -3.2648      1.00000
    266      -3.2489      1.00000
    267      -3.2339      1.00000
    268      -3.2214      1.00000
    269      -3.2016      1.00000
    270      -3.1967      1.00000
    271      -2.7387      1.00000
    272      -2.6956      1.00000
    273      -2.6797      1.00000
    274      -2.6230      1.00000
    275      -2.5974      1.00000
    276      -2.5552      1.00000
    277      -2.4461      1.00000
    278      -2.4080      1.00000
    279      -2.4058      1.00000
    280      -2.3812      1.00000
    281      -2.3100      1.00000
    282      -2.2712      1.00000
    283      -1.5921      1.00000
    284      -1.5915      1.00000
    285      -1.5074      1.00000
    286      -1.4896      1.00000
    287      -1.4896      1.00000
    288      -1.4654      1.00000
    289      -0.4158      0.00000
    290      -0.3470      0.00000
    291      -0.3290      0.00000
    292      -0.2606      0.00000
    293      -0.2331      0.00000
    294      -0.1442      0.00000
    295       0.1881      0.00000
    296       0.3064      0.00000
    297       0.3393      0.00000
    298       0.3566      0.00000
    299       0.3835      0.00000
    300       0.4005      0.00000
    301       0.4045      0.00000
    302       0.4216      0.00000
    303       0.4225      0.00000
    304       0.4947      0.00000
    305       0.5081      0.00000
    306       0.5161      0.00000
    307       0.5287      0.00000
    308       0.6535      0.00000
    309       0.6800      0.00000
    310       0.7181      0.00000
    311       0.7256      0.00000
    312       0.8054      0.00000
    313       0.8696      0.00000
    314       0.9338      0.00000
    315       0.9383      0.00000
    316       0.9481      0.00000
    317       1.0007      0.00000
    318       1.0071      0.00000
    319       1.6056      0.00000
    320       1.6152      0.00000
    321       1.6162      0.00000
    322       1.6321      0.00000
    323       1.6520      0.00000
    324       1.6733      0.00000
    325       1.7366      0.00000
    326       1.7956      0.00000
    327       1.8255      0.00000
    328       1.9366      0.00000
    329       1.9374      0.00000
    330       2.0487      0.00000
    331       2.2620      0.00000
    332       2.3117      0.00000
    333       2.3644      0.00000
    334       2.3849      0.00000
    335       2.4143      0.00000
    336       2.4687      0.00000
    337       2.4851      0.00000
    338       2.5244      0.00000
    339       2.6957      0.00000
    340       2.7025      0.00000
    341       2.7189      0.00000
    342       2.7437      0.00000
    343       2.7439      0.00000
    344       2.7559      0.00000
    345       2.7585      0.00000
    346       2.8015      0.00000
    347       2.8465      0.00000
    348       2.8722      0.00000
    349       3.0407      0.00000
    350       3.1410      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -51.5736      1.00000
      2     -51.5736      1.00000
      3     -51.5736      1.00000
      4     -51.5736      1.00000
      5     -51.5726      1.00000
      6     -51.5726      1.00000
      7     -51.4260      1.00000
      8     -51.4260      1.00000
      9     -51.4260      1.00000
     10     -51.4260      1.00000
     11     -51.4251      1.00000
     12     -51.4251      1.00000
     13     -51.3866      1.00000
     14     -51.3866      1.00000
     15     -51.3866      1.00000
     16     -51.3866      1.00000
     17     -51.3855      1.00000
     18     -51.3855      1.00000
     19     -46.9070      1.00000
     20     -46.9071      1.00000
     21     -46.9070      1.00000
     22     -46.9071      1.00000
     23     -46.9054      1.00000
     24     -46.9054      1.00000
     25     -46.7643      1.00000
     26     -46.7643      1.00000
     27     -46.7643      1.00000
     28     -46.7643      1.00000
     29     -46.7631      1.00000
     30     -46.7631      1.00000
     31     -46.7424      1.00000
     32     -46.7424      1.00000
     33     -46.7424      1.00000
     34     -46.7424      1.00000
     35     -46.7408      1.00000
     36     -46.7408      1.00000
     37     -24.7449      1.00000
     38     -24.7374      1.00000
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    272      -2.6810      1.00000
    273      -2.6709      1.00000
    274      -2.6601      1.00000
    275      -2.5883      1.00000
    276      -2.5546      1.00000
    277      -2.4578      1.00000
    278      -2.4236      1.00000
    279      -2.3755      1.00000
    280      -2.3737      1.00000
    281      -2.3364      1.00000
    282      -2.2627      1.00000
    283      -1.6224      1.00000
    284      -1.5570      1.00000
    285      -1.5246      1.00000
    286      -1.5016      1.00000
    287      -1.4744      1.00000
    288      -1.4535      1.00000
    289      -0.3984      0.00000
    290      -0.3607      0.00000
    291      -0.3544      0.00000
    292      -0.3125      0.00000
    293      -0.1892      0.00000
    294      -0.0553      0.00000
    295       0.1923      0.00000
    296       0.1931      0.00000
    297       0.3128      0.00000
    298       0.3785      0.00000
    299       0.3894      0.00000
    300       0.4021      0.00000
    301       0.4107      0.00000
    302       0.4115      0.00000
    303       0.4503      0.00000
    304       0.4630      0.00000
    305       0.4809      0.00000
    306       0.5039      0.00000
    307       0.5260      0.00000
    308       0.6734      0.00000
    309       0.7028      0.00000
    310       0.7445      0.00000
    311       0.7466      0.00000
    312       0.8032      0.00000
    313       0.8948      0.00000
    314       0.9250      0.00000
    315       0.9374      0.00000
    316       0.9527      0.00000
    317       0.9991      0.00000
    318       1.0061      0.00000
    319       1.6059      0.00000
    320       1.6197      0.00000
    321       1.6252      0.00000
    322       1.6299      0.00000
    323       1.6436      0.00000
    324       1.6796      0.00000
    325       1.6931      0.00000
    326       1.7799      0.00000
    327       1.8731      0.00000
    328       1.9055      0.00000
    329       1.9380      0.00000
    330       2.0661      0.00000
    331       2.2758      0.00000
    332       2.3255      0.00000
    333       2.3432      0.00000
    334       2.3835      0.00000
    335       2.4117      0.00000
    336       2.4587      0.00000
    337       2.4965      0.00000
    338       2.5091      0.00000
    339       2.6999      0.00000
    340       2.7101      0.00000
    341       2.7180      0.00000
    342       2.7410      0.00000
    343       2.7496      0.00000
    344       2.7632      0.00000
    345       2.7741      0.00000
    346       2.8009      0.00000
    347       2.8508      0.00000
    348       2.9983      0.00000
    349       3.0684      0.00000
    350       3.1388      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
-45.956   0.061   0.002   9.480  -0.025   0.000  -0.007  -0.067
  0.061 -45.886   0.004  -0.025   9.452   0.000  -0.004   0.072
  0.002   0.004 -45.861   0.000   0.000   9.442   0.035  -0.004
  9.480  -0.025   0.000   4.810   0.009   0.000   0.003   0.026
 -0.025   9.452   0.000   0.009   4.820   0.001   0.002  -0.026
  0.000   0.000   9.442   0.000   0.001   4.824  -0.012   0.002
 -0.007  -0.004   0.035   0.003   0.002  -0.012  -5.921   0.004
 -0.067   0.072  -0.004   0.026  -0.026   0.002   0.004  -5.946
 -0.031  -0.032   0.006   0.011   0.010  -0.002  -0.000   0.015
 -0.004   0.007  -0.020   0.002  -0.003   0.007   0.018   0.002
 -0.090   0.023   0.003   0.033  -0.009  -0.001  -0.005  -0.049
 -0.007  -0.004   0.035   0.003   0.002  -0.012  -6.365   0.004
 -0.066   0.071  -0.004   0.025  -0.025   0.002   0.004  -6.391
 -0.030  -0.031   0.006   0.011   0.010  -0.002  -0.000   0.015
 -0.004   0.007  -0.020   0.002  -0.003   0.007   0.017   0.002
 -0.088   0.023   0.003   0.032  -0.009  -0.001  -0.005  -0.048
 -0.023   0.013   0.000   0.006  -0.003  -0.000   0.000  -0.013
 -0.046   0.026   0.000   0.010  -0.006  -0.000   0.001  -0.025
 pseudopotential strength for first ion, spin component:           2
-49.082   0.055   0.000  10.908  -0.021   0.001   0.000  -0.020
  0.055 -49.018   0.000  -0.021  10.883   0.002   0.000   0.039
  0.000   0.000 -49.009   0.001   0.002  10.881   0.037   0.000
 10.908  -0.021   0.001   4.323   0.006  -0.000  -0.001   0.000
 -0.021  10.883   0.002   0.006   4.329  -0.001  -0.001  -0.008
  0.001   0.002  10.881  -0.000  -0.001   4.330  -0.012  -0.001
  0.000   0.000   0.037  -0.001  -0.001  -0.012  -8.779  -0.002
 -0.020   0.039   0.000   0.000  -0.008  -0.001  -0.002  -8.772
 -0.022  -0.028  -0.000   0.006   0.008   0.001  -0.004   0.023
  0.000  -0.000  -0.021  -0.001   0.001   0.007   0.051  -0.003
 -0.040  -0.001  -0.000   0.006   0.003   0.000   0.006  -0.016
  0.000   0.000   0.036  -0.001  -0.001  -0.012  -9.185  -0.002
 -0.020   0.038   0.000   0.000  -0.008  -0.001  -0.002  -9.178
 -0.022  -0.028  -0.000   0.006   0.008   0.001  -0.004   0.022
  0.000  -0.000  -0.021  -0.001   0.001   0.007   0.050  -0.003
 -0.039  -0.001  -0.000   0.006   0.003   0.000   0.006  -0.015
 -0.010   0.006  -0.000   0.001  -0.001  -0.000   0.001  -0.010
 -0.019   0.011  -0.000   0.003  -0.002  -0.000   0.002  -0.019
 total augmentation occupancy for first ion, spin component:           1
  1.994  -0.000  -0.000  -0.025  -0.001  -0.001   0.001   0.011   0.006   0.001   0.012  -0.000  -0.005  -0.005  -0.001  -0.006
 -0.000   1.994  -0.000  -0.001  -0.025  -0.001   0.000  -0.011   0.004  -0.001  -0.002   0.000   0.007  -0.003   0.000  -0.000
 -0.000  -0.000   1.994  -0.001  -0.001  -0.026  -0.011   0.000  -0.001   0.006  -0.000   0.010   0.000  -0.000  -0.006  -0.000
 -0.025  -0.001  -0.001   0.109   0.011   0.004   0.069   0.378   0.022   0.058   0.364  -0.060  -0.350  -0.023  -0.049  -0.331
 -0.001  -0.025  -0.001   0.011   0.121   0.007   0.021  -0.201  -0.039  -0.069  -0.225  -0.021   0.186   0.038   0.060   0.205
 -0.001  -0.001  -0.026   0.004   0.007   0.132   0.082   0.030  -0.045  -0.047  -0.026  -0.074  -0.028   0.042   0.043   0.024
  0.001   0.000  -0.011   0.069   0.021   0.082   4.425  -0.313  -0.611   2.251   0.623  -2.775   0.285   0.586  -2.179  -0.615
  0.011  -0.011   0.000   0.378  -0.201   0.030  -0.313   5.118   0.521  -0.580   1.388   0.284  -3.508  -0.510   0.527  -1.414
  0.006   0.004  -0.001   0.022  -0.039  -0.045  -0.611   0.521   3.508  -1.003  -0.046   0.585  -0.510  -1.884   0.961   0.042
  0.001  -0.001   0.006   0.058  -0.069  -0.047   2.251  -0.580  -1.003   7.024   1.111  -2.179   0.529   0.961  -5.291  -1.095
  0.012  -0.002  -0.000   0.364  -0.225  -0.026   0.623   1.388  -0.046   1.111   4.817  -0.615  -1.413   0.043  -1.096  -3.224
 -0.000   0.000   0.010  -0.060  -0.021  -0.074  -2.775   0.284   0.585  -2.179  -0.615   2.246  -0.275  -0.571   2.160   0.619
 -0.005   0.007   0.000  -0.350   0.186  -0.028   0.285  -3.508  -0.510   0.529  -1.413  -0.275   3.036   0.513  -0.502   1.460
 -0.005  -0.003  -0.000  -0.023   0.038   0.042   0.586  -0.510  -1.884   0.961   0.043  -0.571   0.513   1.367  -0.949  -0.039
 -0.001   0.000  -0.006  -0.049   0.060   0.043  -2.179   0.527   0.961  -5.291  -1.096   2.160  -0.502  -0.949   4.740   1.095
 -0.006  -0.000  -0.000  -0.331   0.205   0.024  -0.615  -1.414   0.042  -1.095  -3.224   0.619   1.460  -0.039   1.095   2.755
  0.049  -0.028  -0.000   0.072  -0.042  -0.000  -0.140  -0.131   0.057  -0.242  -0.250   0.128   0.208  -0.029   0.222   0.291
 -0.026   0.015   0.000  -0.016   0.009   0.000  -0.004  -0.075  -0.023  -0.007  -0.047  -0.006   0.020   0.011  -0.010   0.004
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.000   0.000   0.010   0.001   0.000   0.002   0.014   0.003   0.001   0.016  -0.002  -0.013  -0.002  -0.001  -0.014
  0.000   0.003   0.000   0.001   0.011   0.000   0.001  -0.011   0.002  -0.002  -0.007  -0.001   0.009  -0.001   0.002   0.006
  0.000   0.000   0.003   0.000   0.000   0.011  -0.000   0.001  -0.002   0.000  -0.001  -0.001  -0.001   0.001   0.000   0.001
  0.010   0.001   0.000  -0.027   0.007  -0.000  -0.039  -0.181  -0.008  -0.042  -0.183   0.025   0.102   0.005   0.030   0.104
  0.001   0.011   0.000   0.007  -0.019  -0.001  -0.003   0.098   0.014   0.039   0.111  -0.001  -0.056  -0.007  -0.025  -0.062
  0.000   0.000   0.011  -0.000  -0.001  -0.017  -0.034  -0.011   0.017   0.020   0.010   0.012   0.005  -0.007  -0.007  -0.004
  0.002   0.001  -0.000  -0.039  -0.003  -0.034  -3.521   0.235   0.360  -1.303  -0.316   1.622  -0.174  -0.272   0.986   0.239
  0.014  -0.011   0.001  -0.181   0.098  -0.011   0.235  -3.730  -0.286   0.425  -0.569  -0.173   1.748   0.209  -0.316   0.408
  0.003   0.002  -0.002  -0.008   0.014   0.017   0.360  -0.286  -3.015   0.597   0.029  -0.272   0.209   1.233  -0.447  -0.023
  0.001  -0.002   0.000  -0.042   0.039   0.020  -1.303   0.425   0.597  -5.026  -0.563   0.986  -0.317  -0.448   2.760   0.428
  0.016  -0.007  -0.001  -0.183   0.111   0.010  -0.316  -0.569   0.029  -0.563  -3.514   0.240   0.408  -0.023   0.429   1.592
 -0.002  -0.001  -0.001   0.025  -0.001   0.012   1.622  -0.173  -0.272   0.986   0.240  -0.759   0.114   0.182  -0.649  -0.155
 -0.013   0.009  -0.001   0.102  -0.056   0.005  -0.174   1.748   0.209  -0.317   0.408   0.114  -0.780  -0.128   0.212  -0.226
 -0.002  -0.001   0.001   0.005  -0.007  -0.007  -0.272   0.209   1.233  -0.448  -0.023   0.182  -0.128  -0.489   0.294   0.020
 -0.001   0.002   0.000   0.030  -0.025  -0.007   0.986  -0.316  -0.447   2.760   0.429  -0.649   0.212   0.294  -1.509  -0.281
 -0.014   0.006   0.001   0.104  -0.062  -0.004   0.239   0.408  -0.023   0.428   1.592  -0.155  -0.226   0.020  -0.281  -0.688
  0.005  -0.003  -0.000   0.008  -0.004   0.000   0.042  -0.064  -0.049   0.073   0.012  -0.027   0.049   0.031  -0.047   0.003
 -0.002   0.001   0.000   0.004  -0.002   0.000   0.022   0.109   0.021   0.039   0.090  -0.015  -0.064  -0.010  -0.026  -0.057


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.224   6.203   4.918  11.345
  2        0.224   6.203   4.918  11.345
  3        0.224   6.203   4.918  11.345
  4        0.224   6.203   4.918  11.345
  5        0.224   6.203   4.918  11.345
  6        0.224   6.203   4.918  11.345
  7        0.224   6.203   4.918  11.345
  8        0.224   6.203   4.918  11.345
  9        0.224   6.203   4.918  11.345
 10        0.224   6.203   4.918  11.345
 11        0.224   6.203   4.918  11.345
 12        0.224   6.203   4.918  11.345
 13        0.633   0.048   0.000   0.682
 14        0.633   0.048   0.000   0.682
 15        0.633   0.048   0.000   0.682
 16        0.633   0.048   0.000   0.682
 17        0.633   0.048   0.000   0.682
 18        0.633   0.048   0.000   0.682
 19        0.633   0.048   0.000   0.682
 20        0.633   0.048   0.000   0.682
 21        0.633   0.048   0.000   0.682
 22        0.633   0.048   0.000   0.682
 23        0.633   0.048   0.000   0.682
 24        0.633   0.048   0.000   0.682
 25        0.868   1.781   0.000   2.649
 26        0.868   1.781   0.000   2.649
 27        0.868   1.781   0.000   2.649
 28        0.868   1.781   0.000   2.649
 29        0.868   1.781   0.000   2.649
 30        0.868   1.781   0.000   2.649
 31        0.868   1.781   0.000   2.649
 32        0.868   1.781   0.000   2.649
 33        0.868   1.781   0.000   2.649
 34        0.868   1.781   0.000   2.649
 35        0.868   1.781   0.000   2.649
 36        0.868   1.781   0.000   2.649
 37        0.862   1.786   0.000   2.648
 38        0.862   1.786   0.000   2.648
 39        0.862   1.786   0.000   2.648
 40        0.862   1.786   0.000   2.648
 41        0.862   1.786   0.000   2.648
 42        0.862   1.786   0.000   2.648
 43        0.868   1.781   0.000   2.649
 44        0.868   1.781   0.000   2.649
 45        0.868   1.781   0.000   2.649
 46        0.868   1.781   0.000   2.649
 47        0.868   1.781   0.000   2.649
 48        0.868   1.781   0.000   2.649
 49        0.868   1.781   0.000   2.649
 50        0.868   1.781   0.000   2.649
 51        0.868   1.781   0.000   2.649
 52        0.868   1.781   0.000   2.649
 53        0.868   1.781   0.000   2.649
 54        0.868   1.781   0.000   2.649
 55        0.862   1.786   0.000   2.648
 56        0.862   1.786   0.000   2.648
 57        0.862   1.786   0.000   2.648
 58        0.862   1.786   0.000   2.648
 59        0.862   1.786   0.000   2.648
 60        0.862   1.786   0.000   2.648
 61        1.251   2.608   0.000   3.859
 62        1.251   2.608   0.000   3.859
 63        1.251   2.608   0.000   3.859
 64        1.251   2.608   0.000   3.859
 65        1.251   2.608   0.000   3.859
 66        1.251   2.608   0.000   3.859
 67        1.251   2.608   0.000   3.859
 68        1.251   2.608   0.000   3.859
 69        1.251   2.608   0.000   3.859
 70        1.251   2.608   0.000   3.859
 71        1.251   2.608   0.000   3.859
 72        1.251   2.608   0.000   3.859
 73        1.261   2.566   0.000   3.826
 74        1.261   2.566   0.000   3.826
 75        1.261   2.566   0.000   3.827
 76        1.261   2.566   0.000   3.827
 77        1.261   2.566   0.000   3.826
 78        1.261   2.566   0.000   3.826
 79        1.251   2.608   0.000   3.859
 80        1.251   2.608   0.000   3.859
 81        1.251   2.608   0.000   3.859
 82        1.251   2.608   0.000   3.859
 83        1.251   2.608   0.000   3.859
 84        1.251   2.608   0.000   3.859
 85        1.251   2.608   0.000   3.859
 86        1.251   2.608   0.000   3.859
 87        1.251   2.608   0.000   3.859
 88        1.251   2.608   0.000   3.859
 89        1.251   2.608   0.000   3.859
 90        1.251   2.608   0.000   3.859
 91        1.261   2.566   0.000   3.826
 92        1.261   2.566   0.000   3.826
 93        1.261   2.566   0.000   3.827
 94        1.261   2.566   0.000   3.827
 95        1.261   2.566   0.000   3.826
 96        1.261   2.566   0.000   3.826
 97        1.597   3.541   0.000   5.139
 98        1.597   3.541   0.000   5.139
 99        1.597   3.541   0.000   5.139
100        1.597   3.541   0.000   5.139
101        1.597   3.541   0.000   5.139
102        1.597   3.541   0.000   5.139
103        1.597   3.541   0.000   5.139
104        1.597   3.541   0.000   5.139
105        1.597   3.541   0.000   5.139
106        1.597   3.541   0.000   5.139
107        1.597   3.541   0.000   5.139
108        1.597   3.541   0.000   5.139
------------------------------------------------
tot      105.760 275.076  59.013 439.849
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.038  -4.264  -4.330
  2       -0.029  -0.038  -4.264  -4.330
  3        0.029   0.038   4.263   4.330
  4        0.029   0.038   4.263   4.330
  5        0.029   0.038   4.263   4.330
  6        0.029   0.038   4.263   4.330
  7        0.029   0.038   4.264   4.330
  8        0.029   0.038   4.264   4.330
  9       -0.029  -0.038  -4.263  -4.330
 10       -0.029  -0.038  -4.263  -4.330
 11       -0.029  -0.038  -4.263  -4.330
 12       -0.029  -0.038  -4.263  -4.330
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19       -0.000  -0.000   0.000  -0.000
 20       -0.000  -0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.001  -0.003   0.000  -0.003
 26       -0.001  -0.003   0.000  -0.003
 27        0.000   0.001   0.000   0.002
 28        0.000   0.001   0.000   0.002
 29        0.001   0.003   0.000   0.003
 30        0.001   0.003   0.000   0.003
 31       -0.001  -0.003   0.000  -0.003
 32       -0.001  -0.003   0.000  -0.003
 33        0.000   0.001   0.000   0.002
 34        0.000   0.001   0.000   0.002
 35        0.001   0.003   0.000   0.003
 36        0.001   0.003   0.000   0.003
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.001   0.003   0.000   0.003
 44        0.001   0.003   0.000   0.003
 45       -0.000  -0.001   0.000  -0.002
 46       -0.000  -0.001   0.000  -0.002
 47       -0.001  -0.003   0.000  -0.003
 48       -0.001  -0.003   0.000  -0.003
 49        0.001   0.003   0.000   0.003
 50        0.001   0.003   0.000   0.003
 51       -0.000  -0.001   0.000  -0.002
 52       -0.000  -0.001   0.000  -0.002
 53       -0.001  -0.003   0.000  -0.003
 54       -0.001  -0.003   0.000  -0.003
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.000   0.000  -0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.003  -0.005   0.000  -0.009
 62       -0.003  -0.005   0.000  -0.009
 63        0.004   0.007   0.000   0.011
 64        0.004   0.007   0.000   0.011
 65        0.003   0.005   0.000   0.009
 66        0.003   0.005   0.000   0.009
 67       -0.003  -0.005   0.000  -0.009
 68       -0.003  -0.005   0.000  -0.009
 69        0.004   0.007   0.000   0.011
 70        0.004   0.007   0.000   0.011
 71        0.003   0.005   0.000   0.009
 72        0.003   0.005   0.000   0.009
 73        0.007  -0.004   0.000   0.003
 74        0.007  -0.004   0.000   0.003
 75       -0.008  -0.001   0.000  -0.009
 76       -0.008  -0.001   0.000  -0.009
 77        0.007  -0.004   0.000   0.003
 78        0.007  -0.004   0.000   0.003
 79        0.003   0.005   0.000   0.009
 80        0.003   0.005   0.000   0.009
 81       -0.004  -0.007   0.000  -0.011
 82       -0.004  -0.007   0.000  -0.011
 83       -0.003  -0.005   0.000  -0.009
 84       -0.003  -0.005   0.000  -0.009
 85        0.003   0.005   0.000   0.009
 86        0.003   0.005   0.000   0.009
 87       -0.004  -0.007   0.000  -0.011
 88       -0.004  -0.007   0.000  -0.011
 89       -0.003  -0.005   0.000  -0.009
 90       -0.003  -0.005   0.000  -0.009
 91       -0.007   0.004   0.000  -0.003
 92       -0.007   0.004   0.000  -0.003
 93        0.008   0.001   0.000   0.009
 94        0.008   0.001   0.000   0.009
 95       -0.007   0.004   0.000  -0.003
 96       -0.007   0.004   0.000  -0.003
 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
------------------------------------------------
tot       -0.000  -0.000   0.000   0.000
 
    FORLOC:  cpu time    0.0701: real time    0.0703
    FORNL :  cpu time   19.6656: real time   19.6870
    STRESS:  cpu time   23.9163: real time   23.9372
    FORCOR:  cpu time    0.3691: real time    0.3694
    OFIELD:  cpu time    0.0009: real time    0.0009

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

         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)   -9.95887

 E6    (eV) :    -6.5831
 E8    (eV) :    -3.3757
 % E8        : 33.90
    FORVDW:  cpu time    0.5275: real time    0.5277

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   565.28617   565.28617   565.28617
  Ewald   42963.55687 -9499.14471 -9490.72340    -0.19218     7.51486    -0.29757
  Hartree 52839.81825  5035.00902  5041.82247    -0.26151     6.11368    -0.39518
  E(xc)   -2605.76726 -2614.24489 -2614.24190    -0.00017     0.00253    -0.00037
  Local  ************ -3356.43316 -3371.61191     0.43390   -13.58349     0.65543
  n-local   -78.77175   -65.27055   -65.27499    -0.00015    -0.00376    -0.00057
  augment   967.99923   964.93767   964.93635     0.00428    -0.00073     0.00773
  Kinetic  8869.06380  8974.33877  8974.26897     0.02128    -0.05631     0.03891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.35220    -4.52553    -4.52602    -0.00003    -0.00042    -0.00004
  -------------------------------------------------------------------------------------
  Total      -0.56311    -0.04721    -0.06426     0.00542    -0.01365     0.00834
  in kB      -0.29324    -0.02459    -0.03346     0.00282    -0.00711     0.00434
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3076.72
      direct lattice vectors                 reciprocal lattice vectors
    16.571265980 -0.000223117 -0.000349479     0.060345989  0.011385542  0.019719858
    -2.762530001 14.642017981  0.000015019     0.000001751  0.068296887  0.039430112
    -2.762501763 -7.320797348 12.680473936     0.000001663  0.000000233  0.078861903

  length of vectors
    16.571265985 14.900344377 14.900332514     0.064499161  0.078861895  0.078861903


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.369E-02 0.575E+03 -.332E+03   0.364E-02 -.573E+03 0.331E+03   0.154E-03 -.273E+01 0.158E+01
   0.655E-02 -.575E+03 0.332E+03   -.618E-02 0.573E+03 -.331E+03   -.479E-03 0.273E+01 -.158E+01
   0.140E+00 0.680E-02 0.664E+03   -.140E+00 -.470E-02 -.661E+03   0.840E-03 -.191E-02 -.315E+01
   -.131E+00 -.194E-01 -.664E+03   0.131E+00 0.170E-01 0.661E+03   -.871E-03 0.201E-02 0.315E+01
   -.139E+00 -.575E+03 -.332E+03   0.140E+00 0.573E+03 0.331E+03   -.787E-03 0.273E+01 0.158E+01
   0.135E+00 0.575E+03 0.332E+03   -.135E+00 -.573E+03 -.331E+03   0.764E-03 -.273E+01 -.158E+01
   0.415E-02 0.575E+03 -.332E+03   -.426E-02 -.573E+03 0.331E+03   0.494E-04 -.273E+01 0.158E+01
   0.129E-02 -.575E+03 0.332E+03   -.844E-03 0.573E+03 -.331E+03   -.533E-03 0.273E+01 -.158E+01
   0.139E+00 0.754E-02 0.664E+03   -.140E+00 -.531E-02 -.661E+03   0.973E-03 -.174E-02 -.315E+01
   -.145E+00 0.127E-02 -.664E+03   0.145E+00 -.344E-02 0.661E+03   -.565E-03 0.159E-02 0.315E+01
   -.143E+00 -.575E+03 -.332E+03   0.144E+00 0.573E+03 0.331E+03   -.816E-03 0.273E+01 0.158E+01
   0.154E+00 0.575E+03 0.332E+03   -.155E+00 -.573E+03 -.331E+03   0.583E-03 -.273E+01 -.158E+01
   -.536E+02 0.342E+02 -.592E+02   0.590E+02 -.355E+02 0.615E+02   -.535E+01 0.129E+01 -.223E+01
   0.536E+02 -.342E+02 0.592E+02   -.590E+02 0.355E+02 -.615E+02   0.535E+01 -.129E+01 0.223E+01
   0.536E+02 -.342E+02 -.592E+02   -.590E+02 0.355E+02 0.615E+02   0.535E+01 -.129E+01 -.223E+01
   -.536E+02 0.342E+02 0.592E+02   0.590E+02 -.355E+02 -.615E+02   -.535E+01 0.129E+01 0.223E+01
   -.536E+02 -.684E+02 0.126E-01   0.590E+02 0.710E+02 -.122E-01   -.535E+01 -.257E+01 -.291E-03
   0.536E+02 0.684E+02 -.118E-01   -.590E+02 -.710E+02 0.114E-01   0.535E+01 0.257E+01 0.357E-03
   -.536E+02 0.342E+02 -.592E+02   0.590E+02 -.355E+02 0.615E+02   -.535E+01 0.129E+01 -.223E+01
   0.536E+02 -.342E+02 0.592E+02   -.590E+02 0.355E+02 -.615E+02   0.535E+01 -.129E+01 0.223E+01
   0.536E+02 -.342E+02 -.592E+02   -.590E+02 0.355E+02 0.615E+02   0.535E+01 -.129E+01 -.223E+01
   -.536E+02 0.342E+02 0.592E+02   0.590E+02 -.355E+02 -.615E+02   -.535E+01 0.129E+01 0.223E+01
   -.536E+02 -.684E+02 0.117E-01   0.590E+02 0.710E+02 -.113E-01   -.535E+01 -.257E+01 -.353E-03
   0.536E+02 0.684E+02 -.121E-01   -.590E+02 -.710E+02 0.117E-01   0.535E+01 0.257E+01 0.356E-03
   -.495E+02 0.154E+03 0.251E+01   0.491E+02 -.158E+03 -.483E+01   0.353E+00 0.330E+01 0.231E+01
   0.495E+02 -.154E+03 -.253E+01   -.491E+02 0.158E+03 0.484E+01   -.353E+00 -.330E+01 -.231E+01
   -.495E+02 -.794E+02 0.133E+03   0.491E+02 0.830E+02 -.134E+03   0.352E+00 -.365E+01 0.170E+01
   0.495E+02 0.794E+02 -.133E+03   -.491E+02 -.830E+02 0.134E+03   -.352E+00 0.365E+01 -.170E+01
   -.495E+02 -.751E+02 -.135E+03   0.491E+02 0.748E+02 0.139E+03   0.353E+00 0.349E+00 -.401E+01
   0.495E+02 0.751E+02 0.135E+03   -.491E+02 -.748E+02 -.139E+03   -.354E+00 -.349E+00 0.401E+01
   -.495E+02 -.750E+02 0.135E+03   0.491E+02 0.747E+02 -.139E+03   0.353E+00 0.350E+00 0.401E+01
   0.495E+02 0.751E+02 -.135E+03   -.491E+02 -.747E+02 0.139E+03   -.353E+00 -.350E+00 -.401E+01
   0.495E+02 -.154E+03 0.249E+01   -.491E+02 0.158E+03 -.481E+01   -.352E+00 -.330E+01 0.231E+01
   -.495E+02 0.154E+03 -.248E+01   0.491E+02 -.158E+03 0.480E+01   0.352E+00 0.330E+01 -.231E+01
   0.495E+02 0.794E+02 0.133E+03   -.491E+02 -.830E+02 -.134E+03   -.353E+00 0.365E+01 0.170E+01
   -.495E+02 -.794E+02 -.133E+03   0.491E+02 0.830E+02 0.134E+03   0.353E+00 -.365E+01 -.170E+01
   -.117E+03 0.786E+02 -.136E+03   0.120E+03 -.794E+02 0.137E+03   -.322E+01 0.834E+00 -.145E+01
   0.117E+03 -.786E+02 0.136E+03   -.120E+03 0.794E+02 -.137E+03   0.322E+01 -.835E+00 0.145E+01
   0.117E+03 -.785E+02 -.136E+03   -.120E+03 0.794E+02 0.137E+03   0.322E+01 -.834E+00 -.144E+01
   -.117E+03 0.785E+02 0.136E+03   0.120E+03 -.794E+02 -.137E+03   -.322E+01 0.834E+00 0.144E+01
   -.117E+03 -.157E+03 0.301E-01   0.120E+03 0.159E+03 -.308E-01   -.322E+01 -.167E+01 -.975E-03
   0.117E+03 0.157E+03 -.241E-01   -.120E+03 -.159E+03 0.242E-01   0.322E+01 0.167E+01 0.565E-03
   -.495E+02 0.154E+03 0.251E+01   0.491E+02 -.158E+03 -.482E+01   0.353E+00 0.330E+01 0.231E+01
   0.495E+02 -.154E+03 -.253E+01   -.491E+02 0.158E+03 0.485E+01   -.353E+00 -.330E+01 -.231E+01
   -.495E+02 -.794E+02 0.133E+03   0.491E+02 0.830E+02 -.134E+03   0.351E+00 -.365E+01 0.170E+01
   0.495E+02 0.794E+02 -.133E+03   -.491E+02 -.830E+02 0.134E+03   -.352E+00 0.365E+01 -.170E+01
   -.495E+02 -.751E+02 -.135E+03   0.491E+02 0.748E+02 0.139E+03   0.354E+00 0.349E+00 -.401E+01
   0.495E+02 0.752E+02 0.135E+03   -.491E+02 -.748E+02 -.139E+03   -.354E+00 -.348E+00 0.401E+01
   -.495E+02 -.751E+02 0.135E+03   0.491E+02 0.747E+02 -.139E+03   0.353E+00 0.350E+00 0.401E+01
   0.495E+02 0.751E+02 -.135E+03   -.491E+02 -.747E+02 0.139E+03   -.353E+00 -.350E+00 -.401E+01
   0.495E+02 -.154E+03 0.249E+01   -.491E+02 0.158E+03 -.481E+01   -.352E+00 -.330E+01 0.231E+01
   -.495E+02 0.154E+03 -.248E+01   0.491E+02 -.158E+03 0.480E+01   0.352E+00 0.330E+01 -.231E+01
   0.495E+02 0.794E+02 0.133E+03   -.491E+02 -.830E+02 -.134E+03   -.353E+00 0.365E+01 0.170E+01
   -.495E+02 -.794E+02 -.133E+03   0.491E+02 0.830E+02 0.134E+03   0.353E+00 -.365E+01 -.170E+01
   -.117E+03 0.786E+02 -.136E+03   0.120E+03 -.794E+02 0.138E+03   -.322E+01 0.834E+00 -.145E+01
   0.117E+03 -.786E+02 0.136E+03   -.120E+03 0.794E+02 -.137E+03   0.322E+01 -.835E+00 0.145E+01
   0.117E+03 -.785E+02 -.136E+03   -.120E+03 0.794E+02 0.137E+03   0.322E+01 -.834E+00 -.144E+01
   -.117E+03 0.785E+02 0.136E+03   0.120E+03 -.794E+02 -.137E+03   -.322E+01 0.834E+00 0.144E+01
   -.117E+03 -.157E+03 0.261E-01   0.120E+03 0.159E+03 -.266E-01   -.322E+01 -.167E+01 -.745E-03
   0.117E+03 0.157E+03 -.282E-01   -.120E+03 -.159E+03 0.288E-01   0.322E+01 0.167E+01 0.801E-03
   -.998E+02 0.254E+03 -.730E+02   0.124E+03 -.255E+03 0.888E+02   -.240E+02 0.145E+01 -.159E+02
   0.998E+02 -.254E+03 0.730E+02   -.124E+03 0.255E+03 -.888E+02   0.240E+02 -.145E+01 0.159E+02
   -.999E+02 -.636E+02 0.256E+03   0.124E+03 0.506E+02 -.265E+03   -.240E+02 0.130E+02 0.919E+01
   0.999E+02 0.635E+02 -.256E+03   -.124E+03 -.506E+02 0.265E+03   0.240E+02 -.130E+02 -.919E+01
   -.998E+02 -.190E+03 -.183E+03   0.124E+03 0.205E+03 0.177E+03   -.240E+02 -.145E+02 0.667E+01
   0.998E+02 0.190E+03 0.183E+03   -.124E+03 -.205E+03 -.177E+03   0.240E+02 0.145E+02 -.667E+01
   0.998E+02 0.190E+03 -.183E+03   -.124E+03 -.205E+03 0.177E+03   0.240E+02 0.145E+02 0.667E+01
   -.998E+02 -.190E+03 0.183E+03   0.124E+03 0.205E+03 -.177E+03   -.240E+02 -.145E+02 -.667E+01
   0.999E+02 -.254E+03 -.731E+02   -.124E+03 0.255E+03 0.889E+02   0.240E+02 -.146E+01 -.159E+02
   -.999E+02 0.254E+03 0.731E+02   0.124E+03 -.255E+03 -.889E+02   -.240E+02 0.146E+01 0.159E+02
   0.998E+02 0.635E+02 0.256E+03   -.124E+03 -.506E+02 -.265E+03   0.240E+02 -.130E+02 0.919E+01
   -.998E+02 -.635E+02 -.256E+03   0.124E+03 0.506E+02 0.265E+03   -.240E+02 0.130E+02 -.919E+01
   0.125E-01 0.313E+02 0.181E+02   -.176E-01 -.610E+01 -.355E+01   0.394E-02 -.254E+02 -.146E+02
   -.191E-01 -.313E+02 -.181E+02   0.239E-01 0.611E+01 0.353E+01   -.409E-02 0.254E+02 0.146E+02
   -.164E-02 -.313E+02 0.180E+02   0.139E-02 0.603E+01 -.346E+01   0.809E-04 0.254E+02 -.146E+02
   -.121E-02 0.313E+02 -.180E+02   0.133E-02 -.602E+01 0.348E+01   -.412E-03 -.254E+02 0.146E+02
   -.101E-01 -.156E-01 -.362E+02   0.143E-01 0.144E-01 0.705E+01   -.339E-02 0.140E-02 0.293E+02
   0.142E-01 0.178E-01 0.362E+02   -.185E-01 -.159E-01 -.705E+01   0.365E-02 -.214E-02 -.293E+02
   -.998E+02 0.254E+03 -.730E+02   0.124E+03 -.255E+03 0.889E+02   -.240E+02 0.145E+01 -.159E+02
   0.998E+02 -.254E+03 0.730E+02   -.124E+03 0.255E+03 -.888E+02   0.240E+02 -.145E+01 0.159E+02
   -.999E+02 -.636E+02 0.256E+03   0.124E+03 0.506E+02 -.265E+03   -.240E+02 0.130E+02 0.919E+01
   0.999E+02 0.635E+02 -.256E+03   -.124E+03 -.506E+02 0.265E+03   0.240E+02 -.130E+02 -.919E+01
   -.998E+02 -.190E+03 -.183E+03   0.124E+03 0.205E+03 0.177E+03   -.240E+02 -.145E+02 0.667E+01
   0.998E+02 0.190E+03 0.183E+03   -.124E+03 -.205E+03 -.177E+03   0.240E+02 0.145E+02 -.667E+01
   0.998E+02 0.190E+03 -.183E+03   -.124E+03 -.205E+03 0.177E+03   0.240E+02 0.145E+02 0.667E+01
   -.998E+02 -.190E+03 0.183E+03   0.124E+03 0.205E+03 -.177E+03   -.240E+02 -.145E+02 -.667E+01
   0.999E+02 -.254E+03 -.731E+02   -.124E+03 0.255E+03 0.889E+02   0.240E+02 -.146E+01 -.159E+02
   -.999E+02 0.254E+03 0.731E+02   0.124E+03 -.255E+03 -.889E+02   -.240E+02 0.146E+01 0.159E+02
   0.998E+02 0.635E+02 0.256E+03   -.124E+03 -.506E+02 -.265E+03   0.240E+02 -.130E+02 0.919E+01
   -.998E+02 -.635E+02 -.256E+03   0.124E+03 0.506E+02 0.265E+03   -.240E+02 0.130E+02 -.919E+01
   0.924E-02 0.313E+02 0.181E+02   -.136E-01 -.610E+01 -.355E+01   0.358E-02 -.254E+02 -.146E+02
   -.142E-01 -.313E+02 -.181E+02   0.189E-01 0.610E+01 0.353E+01   -.390E-02 0.254E+02 0.146E+02
   0.210E-02 -.313E+02 0.180E+02   -.261E-02 0.603E+01 -.346E+01   0.342E-03 0.254E+02 -.146E+02
   -.185E-02 0.313E+02 -.180E+02   0.222E-02 -.602E+01 0.347E+01   -.392E-03 -.254E+02 0.146E+02
   -.117E-01 -.169E-01 -.362E+02   0.164E-01 0.162E-01 0.706E+01   -.365E-02 0.110E-02 0.293E+02
   0.132E-01 0.206E-01 0.362E+02   -.185E-01 -.195E-01 -.705E+01   0.415E-02 -.163E-02 -.293E+02
   -.561E-02 -.624E-01 -.437E+03   0.645E-02 0.628E-01 0.440E+03   -.124E-02 -.228E-03 -.258E+01
   -.190E-02 0.361E-01 0.437E+03   0.113E-02 -.364E-01 -.440E+03   0.117E-02 0.558E-05 0.258E+01
   0.715E-02 0.378E+03 0.219E+03   -.796E-02 -.381E+03 -.220E+03   0.114E-02 0.223E+01 0.129E+01
   0.130E-02 -.378E+03 -.219E+03   -.553E-03 0.381E+03 0.220E+03   -.107E-02 -.223E+01 -.129E+01
   -.278E-03 -.379E+03 0.219E+03   -.117E-04 0.381E+03 -.220E+03   0.230E-04 -.223E+01 0.129E+01
   0.339E-02 0.379E+03 -.219E+03   -.338E-02 -.381E+03 0.220E+03   0.105E-04 0.223E+01 -.129E+01
   -.634E-02 -.611E-01 -.437E+03   0.715E-02 0.614E-01 0.440E+03   -.116E-02 -.221E-03 -.258E+01
   0.751E-02 0.179E-01 0.437E+03   -.814E-02 -.180E-01 -.440E+03   0.833E-03 -.413E-04 0.258E+01
   0.913E-02 0.378E+03 0.219E+03   -.992E-02 -.381E+03 -.220E+03   0.112E-02 0.223E+01 0.129E+01
   -.718E-02 -.378E+03 -.219E+03   0.781E-02 0.381E+03 0.220E+03   -.758E-03 -.223E+01 -.129E+01
   -.267E-02 -.379E+03 0.219E+03   0.267E-02 0.381E+03 -.220E+03   -.611E-05 -.223E+01 0.129E+01
   -.486E-03 0.379E+03 -.219E+03   0.415E-03 -.381E+03 0.220E+03   0.576E-04 0.223E+01 -.129E+01
 -----------------------------------------------------------------------------------------------
   -.716E-03 0.381E-02 -.304E-02   0.889E-13 -.625E-12 -.540E-12   -.249E-03 -.436E-02 0.300E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.76154      2.67603      2.68171         0.000111     -0.002037      0.001221
     -0.00096      4.64510      9.99862        -0.000104      0.002509     -0.001433
      5.52354      3.66012      0.97732         0.000152      0.000157     -0.002653
     -2.76292      3.66103     11.70299        -0.000274     -0.000340      0.002792
     -0.00044      4.64412      2.68164        -0.000214      0.002563      0.001013
      2.76103      2.67701      9.99866         0.000346     -0.002818     -0.001245
     11.04718      2.67592      2.68154        -0.000057     -0.002359      0.001395
      8.28466      4.64499      9.99845        -0.000083      0.002271     -0.001601
     13.80917      3.66000      0.97716         0.000288      0.000457     -0.002988
      5.52269      3.66090     11.70281        -0.000047     -0.000537      0.003139
      8.28519      4.64401      2.68147        -0.000428      0.002708      0.001070
     11.04670      2.67689      9.99849        -0.000022     -0.002539     -0.000853
      2.27782     -0.59209      1.02590        -0.002297     -0.006649      0.011778
      0.48276      7.91322     11.65438         0.002071      0.006782     -0.011853
      0.48365      7.91314      1.02559         0.001213      0.006942      0.011954
      2.27697     -0.59197     11.65473        -0.001482     -0.006980     -0.011792
     -0.48468      4.84515      6.34041        -0.002409      0.013469      0.000070
      3.24530      2.47594      6.33991         0.002262     -0.013445     -0.000027
     10.56343     -0.59223      1.02577        -0.002594     -0.006586      0.011658
      8.76837      7.91308     11.65425         0.002035      0.006768     -0.011885
      8.76931      7.91304      1.02543         0.001015      0.006956      0.012037
     10.56261     -0.59209     11.65455        -0.001490     -0.007009     -0.011809
      7.80097      4.84498      6.34024        -0.002554      0.013460      0.000035
     11.53092      2.47589      6.33973         0.002163     -0.013631     -0.000004
      0.63337      0.84226      0.88031        -0.004089     -0.010860      0.000720
      2.12718      6.47882     11.80003         0.003576      0.012316     -0.000186
      3.39504      6.13751      0.28920        -0.004448      0.005195     -0.009285
     -0.63443      1.18363     12.39112         0.003962     -0.005365      0.009724
     -2.12896      4.00194      5.17072        -0.003405      0.005829      0.011601
      4.88959      3.31913      7.50959         0.003222     -0.005662     -0.010955
     -2.12909      4.00183      7.50982        -0.003934      0.006201     -0.009473
      4.88972      3.31925      5.17050         0.003599     -0.006278      0.009696
      2.12806      6.47874      0.88019         0.004458      0.010386      0.000345
      0.63252      0.84239     11.80012        -0.003750     -0.010765     -0.000526
      7.65207      1.18340      0.28895         0.003318     -0.006533     -0.010401
     -4.89152      6.13769     12.39140        -0.003416      0.006889      0.010375
      1.30452     -0.35003      0.60651        -0.001915     -0.003685      0.003455
      1.45603      7.67115     12.07381         0.002929      0.002631     -0.003265
      1.45692      7.67102      0.60622         0.003315      0.002470      0.003436
      1.30368     -0.34989     12.07410        -0.003160     -0.001949     -0.003823
     -1.45796      4.36087      6.34035        -0.002143      0.004465     -0.001674
      4.21857      2.96023      6.33998         0.002496     -0.004629      0.000692
      8.91899      0.84215      0.88016        -0.003845     -0.011548      0.000360
     10.41281      6.47870     11.79987         0.003432      0.012427     -0.000248
     11.68069      6.13740      0.28903        -0.004522      0.004857     -0.009093
      7.65123      1.18352     12.39095         0.003357     -0.005426      0.009998
      6.15665      4.00185      5.17054        -0.003077      0.005826      0.011726
     13.17525      3.31899      7.50943         0.003170     -0.005679     -0.011829
      6.15652      4.00173      7.50965        -0.003690      0.006357     -0.010102
     13.17536      3.31912      5.17032         0.004171     -0.006071      0.009903
     10.41372      6.47863      0.88003         0.004054      0.010584      0.000418
      8.91817      0.84228     11.79994        -0.003812     -0.010920     -0.000359
     15.93769      1.18328      0.28879         0.003441     -0.006894     -0.010642
      3.39411      6.13757     12.39123        -0.003668      0.006997      0.010316
      9.59013     -0.35016      0.60636        -0.001610     -0.003379      0.003758
      9.74165      7.67102     12.07366         0.002849      0.002734     -0.003225
      9.74257      7.67091      0.60606         0.004000      0.002542      0.003075
      9.58932     -0.35001     12.07392        -0.002981     -0.001733     -0.003939
      6.82766      4.36075      6.34017        -0.001956      0.004603     -0.001198
     12.50422      2.96011      6.33980         0.002520     -0.004530      0.001404
      0.97510      1.88690      1.70727        -0.020376     -0.015593     -0.010119
      1.78546      5.43422     10.97305         0.020765      0.015040      0.009865
      3.73684      4.89895      0.78043        -0.022407      0.017302     -0.007185
     -0.97621      2.42221     11.89993         0.022318     -0.017254      0.007100
     -1.78702      4.19568      3.85262        -0.021315     -0.001914      0.017162
      4.54764      3.12541      8.82769         0.021020      0.001781     -0.016884
      4.54799      3.12536      3.85235         0.020492      0.001042      0.018082
     -1.78737      4.19574      8.82797        -0.020477     -0.001014     -0.018120
      1.78625      5.43408      1.70725         0.022727      0.014706     -0.011486
      0.97434      1.88705     10.97306        -0.022361     -0.014919      0.011559
      7.31014      2.42180      0.78019         0.020856     -0.015799     -0.007080
     -4.54956      4.89932     11.90012        -0.020950      0.015949      0.007148
     -0.00025      2.78758      1.60946        -0.001125     -0.020806     -0.012585
      2.76083      4.53354     11.07084         0.000770      0.020704      0.012476
      2.76155      4.53345      1.60936        -0.000162      0.019087     -0.011013
     -0.00092      2.78770     11.07099        -0.000281     -0.018762      0.010925
      5.52334      3.66040      3.12122         0.000868      0.000250      0.024421
     -2.76272      3.66070      9.55910        -0.000661     -0.000290     -0.024427
      9.26072      1.88678      1.70712        -0.020323     -0.015333     -0.009952
     10.07109      5.43410     10.97289         0.020534      0.015132      0.009962
     12.02248      4.89883      0.78026        -0.022336      0.017359     -0.007288
      7.30943      2.42210     11.89975         0.022328     -0.017690      0.007348
      6.49860      4.19558      3.85244        -0.021259     -0.001873      0.017245
     12.83331      3.12527      8.82753         0.020806      0.001753     -0.017149
     12.83363      3.12524      3.85217         0.020451      0.001059      0.018289
      6.49824      4.19563      8.82780        -0.020230     -0.000966     -0.018330
     10.07190      5.43397      1.70709         0.022738      0.014713     -0.011539
      9.25998      1.88694     10.97288        -0.022272     -0.014916      0.011454
     15.59575      2.42167      0.78003         0.021289     -0.015728     -0.006816
      3.73607      4.89920     11.89995        -0.021162      0.015922      0.006999
      8.28538      2.78748      1.60929        -0.000815     -0.021124     -0.012596
     11.04646      4.53343     11.07068         0.000859      0.020335      0.012242
     11.04719      4.53333      1.60919        -0.000149      0.019285     -0.011057
      8.28471      2.78758     11.07081        -0.000014     -0.018415      0.010630
     13.80898      3.66028      3.12105         0.001071      0.000390      0.024259
      5.52289      3.66060      9.55892        -0.001166     -0.000520     -0.024417
      1.38063      3.66050      4.43710        -0.000377      0.000160     -0.018773
      1.37999      3.66070      8.24321         0.000398     -0.000236      0.018818
      4.14248      1.64804      0.95146         0.000330      0.016345      0.009250
     -1.38192      5.67315     11.72883        -0.000309     -0.016433     -0.009267
     15.19000      5.67224      0.95147        -0.000260     -0.015774      0.009027
     -4.14375      1.64879     11.72868         0.000032      0.015563     -0.008952
      9.66625      3.66039      4.43693        -0.000323      0.000153     -0.018790
      9.66570      3.66062      8.24304         0.000198     -0.000179      0.018872
     12.42810      1.64792      0.95128         0.000328      0.016377      0.009276
      6.90364      5.67304     11.72864        -0.000111     -0.016426     -0.009327
      6.90437      5.67235      0.95165         0.000000     -0.015533      0.008950
      4.14187      1.64867     11.72850        -0.000005      0.015574     -0.009006
 -----------------------------------------------------------------------------------
    total drift:                               -0.000965     -0.000556     -0.000041


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -819.37650782 eV

  energy  without entropy=     -819.37650782  energy(sigma->0) =     -819.37650782
 


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


    POTLOK:  cpu time    0.3602: real time    0.3606


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


 stress matrix after NEB project (eV)
     -0.56311      0.00542      0.00834
      0.00542     -0.04721     -0.01365
      0.00834     -0.01365     -0.06426
  FORCES: max atom, RMS     0.029439    0.018240
  FORCE total and by dimension    0.189553    0.024427
  Stress total and by dimension    0.569232    0.563114
 writing wavefunctions
     LOOP+:  cpu time  141.8711: real time  142.2090
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.224   6.203   4.918  11.345
  2        0.224   6.203   4.918  11.345
  3        0.224   6.203   4.918  11.345
  4        0.224   6.203   4.918  11.345
  5        0.224   6.203   4.918  11.345
  6        0.224   6.203   4.918  11.345
  7        0.224   6.203   4.918  11.345
  8        0.224   6.203   4.918  11.345
  9        0.224   6.203   4.918  11.345
 10        0.224   6.203   4.918  11.345
 11        0.224   6.203   4.918  11.345
 12        0.224   6.203   4.918  11.345
 13        0.633   0.048   0.000   0.682
 14        0.633   0.048   0.000   0.682
 15        0.633   0.048   0.000   0.682
 16        0.633   0.048   0.000   0.682
 17        0.633   0.048   0.000   0.682
 18        0.633   0.048   0.000   0.682
 19        0.633   0.048   0.000   0.682
 20        0.633   0.048   0.000   0.682
 21        0.633   0.048   0.000   0.682
 22        0.633   0.048   0.000   0.682
 23        0.633   0.048   0.000   0.682
 24        0.633   0.048   0.000   0.682
 25        0.868   1.781   0.000   2.649
 26        0.868   1.781   0.000   2.649
 27        0.868   1.781   0.000   2.649
 28        0.868   1.781   0.000   2.649
 29        0.868   1.781   0.000   2.649
 30        0.868   1.781   0.000   2.649
 31        0.868   1.781   0.000   2.649
 32        0.868   1.781   0.000   2.649
 33        0.868   1.781   0.000   2.649
 34        0.868   1.781   0.000   2.649
 35        0.868   1.781   0.000   2.649
 36        0.868   1.781   0.000   2.649
 37        0.862   1.786   0.000   2.648
 38        0.862   1.786   0.000   2.648
 39        0.862   1.786   0.000   2.648
 40        0.862   1.786   0.000   2.648
 41        0.862   1.786   0.000   2.648
 42        0.862   1.786   0.000   2.648
 43        0.868   1.781   0.000   2.649
 44        0.868   1.781   0.000   2.649
 45        0.868   1.781   0.000   2.649
 46        0.868   1.781   0.000   2.649
 47        0.868   1.781   0.000   2.649
 48        0.868   1.781   0.000   2.649
 49        0.868   1.781   0.000   2.649
 50        0.868   1.781   0.000   2.649
 51        0.868   1.781   0.000   2.649
 52        0.868   1.781   0.000   2.649
 53        0.868   1.781   0.000   2.649
 54        0.868   1.781   0.000   2.649
 55        0.862   1.786   0.000   2.648
 56        0.862   1.786   0.000   2.648
 57        0.862   1.786   0.000   2.648
 58        0.862   1.786   0.000   2.648
 59        0.862   1.786   0.000   2.648
 60        0.862   1.786   0.000   2.648
 61        1.251   2.608   0.000   3.859
 62        1.251   2.608   0.000   3.859
 63        1.251   2.608   0.000   3.859
 64        1.251   2.608   0.000   3.859
 65        1.251   2.608   0.000   3.859
 66        1.251   2.608   0.000   3.859
 67        1.251   2.608   0.000   3.859
 68        1.251   2.608   0.000   3.859
 69        1.251   2.608   0.000   3.859
 70        1.251   2.608   0.000   3.859
 71        1.251   2.608   0.000   3.859
 72        1.251   2.608   0.000   3.859
 73        1.261   2.566   0.000   3.826
 74        1.261   2.566   0.000   3.826
 75        1.261   2.566   0.000   3.827
 76        1.261   2.566   0.000   3.827
 77        1.261   2.566   0.000   3.826
 78        1.261   2.566   0.000   3.826
 79        1.251   2.608   0.000   3.859
 80        1.251   2.608   0.000   3.859
 81        1.251   2.608   0.000   3.859
 82        1.251   2.608   0.000   3.859
 83        1.251   2.608   0.000   3.859
 84        1.251   2.608   0.000   3.859
 85        1.251   2.608   0.000   3.859
 86        1.251   2.608   0.000   3.859
 87        1.251   2.608   0.000   3.859
 88        1.251   2.608   0.000   3.859
 89        1.251   2.608   0.000   3.859
 90        1.251   2.608   0.000   3.859
 91        1.261   2.566   0.000   3.826
 92        1.261   2.566   0.000   3.826
 93        1.261   2.566   0.000   3.827
 94        1.261   2.566   0.000   3.827
 95        1.261   2.566   0.000   3.826
 96        1.261   2.566   0.000   3.826
 97        1.597   3.541   0.000   5.139
 98        1.597   3.541   0.000   5.139
 99        1.597   3.541   0.000   5.139
100        1.597   3.541   0.000   5.139
101        1.597   3.541   0.000   5.139
102        1.597   3.541   0.000   5.139
103        1.597   3.541   0.000   5.139
104        1.597   3.541   0.000   5.139
105        1.597   3.541   0.000   5.139
106        1.597   3.541   0.000   5.139
107        1.597   3.541   0.000   5.139
108        1.597   3.541   0.000   5.139
------------------------------------------------
tot      105.760 275.076  59.013 439.849
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.038  -4.264  -4.330
  2       -0.029  -0.038  -4.264  -4.330
  3        0.029   0.038   4.263   4.330
  4        0.029   0.038   4.263   4.330
  5        0.029   0.038   4.263   4.330
  6        0.029   0.038   4.263   4.330
  7        0.029   0.038   4.264   4.330
  8        0.029   0.038   4.264   4.330
  9       -0.029  -0.038  -4.263  -4.330
 10       -0.029  -0.038  -4.263  -4.330
 11       -0.029  -0.038  -4.263  -4.330
 12       -0.029  -0.038  -4.263  -4.330
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19       -0.000  -0.000   0.000  -0.000
 20       -0.000  -0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.001  -0.003   0.000  -0.003
 26       -0.001  -0.003   0.000  -0.003
 27        0.000   0.001   0.000   0.002
 28        0.000   0.001   0.000   0.002
 29        0.001   0.003   0.000   0.003
 30        0.001   0.003   0.000   0.003
 31       -0.001  -0.003   0.000  -0.003
 32       -0.001  -0.003   0.000  -0.003
 33        0.000   0.001   0.000   0.002
 34        0.000   0.001   0.000   0.002
 35        0.001   0.003   0.000   0.003
 36        0.001   0.003   0.000   0.003
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.001   0.003   0.000   0.003
 44        0.001   0.003   0.000   0.003
 45       -0.000  -0.001   0.000  -0.002
 46       -0.000  -0.001   0.000  -0.002
 47       -0.001  -0.003   0.000  -0.003
 48       -0.001  -0.003   0.000  -0.003
 49        0.001   0.003   0.000   0.003
 50        0.001   0.003   0.000   0.003
 51       -0.000  -0.001   0.000  -0.002
 52       -0.000  -0.001   0.000  -0.002
 53       -0.001  -0.003   0.000  -0.003
 54       -0.001  -0.003   0.000  -0.003
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000  -0.000   0.000  -0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.003  -0.005   0.000  -0.009
 62       -0.003  -0.005   0.000  -0.009
 63        0.004   0.007   0.000   0.011
 64        0.004   0.007   0.000   0.011
 65        0.003   0.005   0.000   0.009
 66        0.003   0.005   0.000   0.009
 67       -0.003  -0.005   0.000  -0.009
 68       -0.003  -0.005   0.000  -0.009
 69        0.004   0.007   0.000   0.011
 70        0.004   0.007   0.000   0.011
 71        0.003   0.005   0.000   0.009
 72        0.003   0.005   0.000   0.009
 73        0.007  -0.004   0.000   0.003
 74        0.007  -0.004   0.000   0.003
 75       -0.008  -0.001   0.000  -0.009
 76       -0.008  -0.001   0.000  -0.009
 77        0.007  -0.004   0.000   0.003
 78        0.007  -0.004   0.000   0.003
 79        0.003   0.005   0.000   0.009
 80        0.003   0.005   0.000   0.009
 81       -0.004  -0.007   0.000  -0.011
 82       -0.004  -0.007   0.000  -0.011
 83       -0.003  -0.005   0.000  -0.009
 84       -0.003  -0.005   0.000  -0.009
 85        0.003   0.005   0.000   0.009
 86        0.003   0.005   0.000   0.009
 87       -0.004  -0.007   0.000  -0.011
 88       -0.004  -0.007   0.000  -0.011
 89       -0.003  -0.005   0.000  -0.009
 90       -0.003  -0.005   0.000  -0.009
 91       -0.007   0.004   0.000  -0.003
 92       -0.007   0.004   0.000  -0.003
 93        0.008   0.001   0.000   0.009
 94        0.008   0.001   0.000   0.009
 95       -0.007   0.004   0.000  -0.003
 96       -0.007   0.004   0.000  -0.003
 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
------------------------------------------------
tot       -0.000  -0.000   0.000   0.000
 

 total amount of memory used by VASP on root node   221685. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38615. kBytes
   fftplans  :       9758. kBytes
   grid      :      28865. kBytes
   one-center:        342. kBytes
   wavefun   :     114105. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      225.593
                            User time (sec):      222.905
                          System time (sec):        2.687
                         Elapsed time (sec):      227.683
  
                   Maximum memory used (kb):      421464.
                   Average memory used (kb):           0.
  
                          Minor page faults:        96754
                          Major page faults:            8
                 Voluntary context switches:         6983
