 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.29  23:17:29
 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 S 06Sep2000                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
   VRHFIN =Mn: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2025.2664 eV,  148.8529 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   54.938; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  569.085                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.798    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8287   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -50.4666628     23  2.000                                             
     1     -1.3605826     23  2.000                                             
     2     -3.3744729     23  2.300                                             
     2     -4.7350555     23  2.300                                             
     0     -4.1331431     23  2.300                                             
     0      7.6656591     23  2.300                                             
     3      9.5240782     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.942    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   RDEPT  =    1.744    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2405.8406   2.0000                                         
     2  0  0.50      -211.7007   2.0000                                         
     2  1  1.50      -156.4958   6.0000                                         
     3  0  0.50       -17.2562   2.0000                                         
     3  1  0.50        -7.0085   4.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.2561641     23  1.900                                             
     0    -15.8743224     23  1.900                                             
     1     -7.0085400     23  1.900                                             
     1     -2.7779785     23  1.900                                             
     2     -6.8029130     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Mn_pv 02Aug2007               :
 energy of atom  1       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  4       EATOM= -276.8230
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mn  H  C  S  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.409  0.318  0.659-  88 2.11  96 2.11  85 2.20  93 2.20  77 2.56  73 2.56   7 3.05   8 3.06

   2  0.750  0.341  0.659-  94 2.11  90 2.11  91 2.20  87 2.20  74 2.56  76 2.56   8 3.05   9 3.05

   3  0.091  0.341  0.682-  92 2.11  86 2.11  95 2.20  89 2.20  75 2.56  78 2.56   7 3.05   9 3.06

   4  0.591  0.682  0.341- 100 2.11 108 2.11  97 2.20 105 2.20  83 2.56  79 2.56  10 3.05  11 3.06

   5  0.250  0.659  0.341- 106 2.11 102 2.11 103 2.20  99 2.20  80 2.56  82 2.56  12 3.05  11 3.05

   6  0.909  0.659  0.318- 104 2.11  98 2.11 107 2.20 101 2.20  81 2.56  84 2.56  10 3.05  12 3.06

   7  0.250  0.394  0.606-  85 2.10  95 2.10  77 2.35  75 2.35   1 3.05   3 3.05
   8  0.644  0.394  0.788-  87 2.10  93 2.10  76 2.35  73 2.35   2 3.05   1 3.06
   9  0.856  0.212  0.606-  91 2.10  89 2.10  74 2.35  78 2.35   2 3.05   3 3.06
  10  0.750  0.606  0.394-  97 2.10 107 2.10  81 2.35  83 2.35   4 3.05   6 3.05
  11  0.356  0.606  0.212-  99 2.10 105 2.10  82 2.35  79 2.35   5 3.05   4 3.06
  12  0.144  0.788  0.394- 103 2.10 101 2.10  80 2.35  84 2.35   5 3.05   6 3.06
  13  0.354  0.545  0.970-  27 1.09
  14  0.385  0.031  0.576-  31 1.09
  15  0.809  0.424  0.455-  35 1.09
  16  0.115  0.424  0.969-  39 1.09
  17  0.691  0.545  0.576-  43 1.09
  18  0.146  0.030  0.455-  47 1.09
  19  0.646  0.455  0.030-  51 1.09
  20  0.615  0.969  0.424-  55 1.09
  21  0.191  0.576  0.545-  59 1.09
  22  0.885  0.576  0.031-  63 1.09
  23  0.309  0.455  0.424-  67 1.09
  24  0.854  0.970  0.545-  71 1.09
  25  0.423  0.460  0.905-  27 1.40  28 1.41  26 1.49
  26  0.337  0.424  0.807-  86 1.26  85 1.30  25 1.49
  27  0.418  0.525  0.984-  13 1.09  52 1.40  25 1.40
  28  0.505  0.433  0.920-  51 1.40  25 1.41  73 1.77
  29  0.518  0.095  0.555-  31 1.40  32 1.41  30 1.49
  30  0.530  0.193  0.617-  88 1.26  87 1.30  29 1.49
  31  0.434  0.016  0.541-  14 1.09  56 1.40  29 1.40
  32  0.585  0.080  0.513-  55 1.40  29 1.41  74 1.77
  33  0.963  0.445  0.540-  35 1.40  36 1.41  34 1.49
  34  0.913  0.383  0.576-  90 1.26  89 1.30  33 1.49
  35  0.893  0.459  0.475-  15 1.09  60 1.40  33 1.40
  36  0.072  0.487  0.567-  59 1.40  33 1.41  75 1.77
  37  0.982  0.445  0.905-  39 1.40  40 1.41  38 1.49
  38  0.970  0.383  0.807-  92 1.26  91 1.30  37 1.49
  39  0.066  0.459  0.984-  16 1.09  64 1.40  37 1.40
  40  0.915  0.487  0.920-  63 1.40  37 1.41  76 1.77
  41  0.537  0.460  0.555-  43 1.40  44 1.41  42 1.49
  42  0.587  0.424  0.617-  94 1.26  93 1.30  41 1.49
  43  0.607  0.525  0.541-  17 1.09  68 1.40  41 1.40
  44  0.428  0.433  0.513-  67 1.40  41 1.41  77 1.77
  45  0.077  0.095  0.540-  47 1.40  48 1.41  46 1.49
  46  0.163  0.193  0.576-  96 1.26  95 1.30  45 1.49
  47  0.082  0.016  0.475-  18 1.09  72 1.40  45 1.40
  48  0.995  0.080  0.567-  71 1.40  45 1.41  78 1.77
  49  0.577  0.540  0.095-  51 1.40  52 1.41  50 1.49
  50  0.663  0.576  0.193-  98 1.26  97 1.30  49 1.49
  51  0.582  0.475  0.016-  19 1.09  28 1.40  49 1.40
  52  0.495  0.567  0.080-  27 1.40  49 1.41  79 1.77
  53  0.482  0.905  0.445-  55 1.40  56 1.41  54 1.49
  54  0.470  0.807  0.383- 100 1.26  99 1.30  53 1.49
  55  0.566  0.984  0.459-  20 1.09  32 1.40  53 1.40
  56  0.415  0.920  0.487-  31 1.40  53 1.41  80 1.77
  57  0.037  0.555  0.460-  59 1.40  60 1.41  58 1.49
  58  0.087  0.617  0.424- 102 1.26 101 1.30  57 1.49
  59  0.107  0.541  0.525-  21 1.09  36 1.40  57 1.40
  60  0.928  0.513  0.433-  35 1.40  57 1.41  81 1.77
  61  0.018  0.555  0.095-  63 1.40  64 1.41  62 1.49
  62  0.030  0.617  0.193- 104 1.26 103 1.30  61 1.49
  63  0.934  0.541  0.016-  22 1.09  40 1.40  61 1.40
  64  0.085  0.513  0.080-  39 1.40  61 1.41  82 1.77
  65  0.463  0.540  0.445-  67 1.40  68 1.41  66 1.49
  66  0.413  0.576  0.383- 106 1.26 105 1.30  65 1.49
  67  0.393  0.475  0.459-  23 1.09  44 1.40  65 1.40
  68  0.572  0.567  0.487-  43 1.40  65 1.41  83 1.77
  69  0.923  0.905  0.460-  71 1.40  72 1.41  70 1.49
  70  0.837  0.807  0.424- 108 1.26 107 1.30  69 1.49
  71  0.918  0.984  0.525-  24 1.09  48 1.40  69 1.40
  72  0.005  0.920  0.433-  47 1.40  69 1.41  84 1.77
  73  0.506  0.338  0.826-  28 1.77   8 2.35   1 2.56
  74  0.680  0.174  0.512-  32 1.77   9 2.35   2 2.56
  75  0.168  0.488  0.662-  36 1.77   7 2.35   3 2.56
  76  0.820  0.488  0.826-  40 1.77   8 2.35   2 2.56
  77  0.332  0.338  0.512-  44 1.77   7 2.35   1 2.56
  78  0.994  0.174  0.662-  48 1.77   9 2.35   3 2.56
  79  0.494  0.662  0.174-  52 1.77  11 2.35   4 2.56
  80  0.320  0.826  0.488-  56 1.77  12 2.35   5 2.56
  81  0.832  0.512  0.338-  60 1.77  10 2.35   6 2.56
  82  0.180  0.512  0.174-  64 1.77  11 2.35   5 2.56
  83  0.668  0.662  0.488-  68 1.77  10 2.35   4 2.56
  84  0.006  0.826  0.338-  72 1.77  12 2.35   6 2.56
  85  0.363  0.423  0.739-  26 1.30   7 2.10   1 2.20
  86  0.244  0.400  0.797-  26 1.26   3 2.11
  87  0.624  0.261  0.685-  30 1.30   8 2.10   2 2.20
  88  0.447  0.203  0.603-  30 1.26   1 2.11
  89  0.940  0.315  0.577-  34 1.30   9 2.10   3 2.20
  90  0.844  0.397  0.600-  34 1.26   2 2.11
  91  0.876  0.315  0.739-  38 1.30   9 2.10   2 2.20
  92  0.053  0.397  0.797-  38 1.26   3 2.11
  93  0.560  0.423  0.685-  42 1.30   8 2.10   1 2.20
  94  0.656  0.400  0.603-  42 1.26   2 2.11
  95  0.137  0.261  0.577-  46 1.30   7 2.10   3 2.20
  96  0.256  0.203  0.600-  46 1.26   1 2.11
  97  0.637  0.577  0.261-  50 1.30  10 2.10   4 2.20
  98  0.756  0.600  0.203-  50 1.26   6 2.11
  99  0.376  0.739  0.315-  54 1.30  11 2.10   5 2.20
 100  0.553  0.797  0.397-  54 1.26   4 2.11
 101  0.060  0.685  0.423-  58 1.30  12 2.10   6 2.20
 102  0.156  0.603  0.400-  58 1.26   5 2.11
 103  0.124  0.685  0.261-  62 1.30  12 2.10   5 2.20
 104  0.947  0.603  0.203-  62 1.26   6 2.11
 105  0.440  0.577  0.315-  66 1.30  11 2.10   4 2.20
 106  0.344  0.600  0.397-  66 1.26   5 2.11
 107  0.863  0.739  0.423-  70 1.30  10 2.10   6 2.20
 108  0.744  0.797  0.400-  70 1.26   4 2.11
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
 -0.022580 -0.036432  0.014657      2.000000
  0.012620 -0.018215  0.015281      2.000000
 -0.022578 -0.000002  0.014656      2.000000
  0.012622  0.018215  0.015279      2.000000
 


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




 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=  17502
   dimension x,y,z NGX =   112 NGY =  126 NGZ =  126
   dimension x,y,z NGXF=   224 NGYF=  252 NGZF=  252
   support grid    NGXF=   224 NGYF=  252 NGZF=  252
   ions per type =              12  12  48  12  24
 NGX,Y,Z   is equivalent  to a cutoff of  12.51, 12.61, 12.61 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.02, 25.23, 25.23 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   111 NGY =  124 NGZ =  124
 SYSTEM =  unknown system                          
 POSCAR =  Mn  H  C  S  O                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  27.67 30.88 30.88*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=  -0.506E-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 32.07 16.00
  Ionic Valenz
   ZVAL   =  13.00  1.00  4.00  6.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     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.               =      29.97       202.27
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.920787  1.740035 11.535683  0.847849
  Thomas-Fermi vector in A             =   2.046131
 
 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 :     3237.20
      direct lattice vectors                 reciprocal lattice vectors
   -14.121491215  0.000453309 -4.697002029    -0.070400483 -0.036433868 -0.001246903
     7.208612161-13.725282558 -5.954473859    -0.000003389 -0.072861395  0.000003157
    -0.294475507  0.000733240 16.604738199    -0.019915484 -0.036434252  0.059872193

  length of vectors
    14.882148447 16.607324574 16.607349187     0.079279313  0.072861395  0.072861243


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3237.20
      direct lattice vectors                 reciprocal lattice vectors
   -14.121491215  0.000453309 -4.697002029    -0.070400483 -0.036433868 -0.001246903
     7.208612161-13.725282558 -5.954473859    -0.000003389 -0.072861395  0.000003157
    -0.294475507  0.000733240 16.604738199    -0.019915484 -0.036434252  0.059872193

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
  -0.02257984 -0.03643238  0.01465711       0.250
   0.01262040 -0.01821544  0.01528056       0.250
  -0.02257814 -0.00000168  0.01465553       0.250
   0.01262210  0.01821525  0.01527898       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.40884680  0.31775509  0.65885523
   0.74999760  0.34111014  0.65888733
   0.09115812  0.34114792  0.68224480
   0.59115684  0.68224447  0.34114791
   0.25000113  0.65888942  0.34111322
   0.90884348  0.65885310  0.31775588
   0.25000517  0.39401940  0.60598324
   0.64405944  0.39407347  0.78805571
   0.85594016  0.21194407  0.60592874
   0.75000029  0.60598234  0.39402000
   0.35594178  0.60592682  0.21194521
   0.14405998  0.78805403  0.39407048
   0.35440158  0.54545919  0.96950324
   0.38491400  0.03051863  0.57599789
   0.80888863  0.42409910  0.45457859
   0.11508061  0.42400096  0.96948210
   0.69110897  0.54542524  0.57590433
   0.14560236  0.03049477  0.45454525
   0.64559860  0.45454183  0.03049764
   0.61508792  0.96948166  0.42400322
   0.19110868  0.57589900  0.54542043
   0.88491781  0.57599933  0.03051742
   0.30888976  0.45457432  0.42409622
   0.85439819  0.96950698  0.54545539
   0.42271623  0.46002660  0.90472642
   0.33701265  0.42403824  0.80718428
   0.41847994  0.52544428  0.98406582
   0.50510096  0.43285691  0.91983476
   0.51793154  0.09529435  0.55527303
   0.52976447  0.19286615  0.61683546
   0.43439471  0.01595332  0.54136996
   0.58517442  0.08013324  0.51295941
   0.96268275  0.44478227  0.54003425
   0.91294119  0.38320859  0.57601102
   0.89299744  0.45861663  0.47455198
   0.07223394  0.48703104  0.56716742
   0.98206397  0.44472371  0.90470334
   0.97022843  0.38316017  0.80713300
   0.06560154  0.45863036  0.98404400
   0.91482503  0.48704128  0.91986633
   0.53731450  0.45996362  0.55521554
   0.58705358  0.42398605  0.61678815
   0.60700080  0.52544945  0.54138577
   0.42776261  0.43282825  0.51296300
   0.07728559  0.09527461  0.53997664
   0.16299477  0.19281615  0.57596545
   0.08152426  0.01593373  0.47455892
   0.99489981  0.08016788  0.56714498
   0.57728498  0.53997515  0.09527682
   0.66298923  0.57596205  0.19281922
   0.58152239  0.47455819  0.01593558
   0.49490027  0.56714484  0.08016728
   0.48207037  0.90470594  0.44472868
   0.47023709  0.80713487  0.38316702
   0.56560579  0.98404697  0.45863135
   0.41482965  0.91986996  0.48704396
   0.03731422  0.55521510  0.45996322
   0.08705538  0.61678660  0.42398615
   0.10700059  0.54138002  0.52544491
   0.92776268  0.51296561  0.43282908
   0.01793235  0.55527367  0.09529152
   0.02977036  0.61683793  0.19286343
   0.93439555  0.54136993  0.01595152
   0.08517421  0.51295901  0.08012800
   0.46268500  0.54003740  0.44478394
   0.41294550  0.57601278  0.38321164
   0.39299800  0.47455303  0.45861524
   0.57223685  0.56717131  0.48703655
   0.92271357  0.90472859  0.46002473
   0.83700612  0.80718632  0.42403736
   0.91847740  0.98406875  0.52544050
   0.00510034  0.91983168  0.43285596
   0.50647639  0.33804809  0.82633577
   0.68005886  0.17364185  0.51169453
   0.16838191  0.48829681  0.66195207
   0.81994291  0.48830744  0.82635855
   0.33161957  0.33804517  0.51170207
   0.99352666  0.17366825  0.66195321
   0.49352410  0.66195221  0.17366614
   0.31994305  0.82635844  0.48830718
   0.83161687  0.51170275  0.33804609
   0.18005552  0.51169285  0.17364037
   0.66838343  0.66195585  0.48829960
   0.00647529  0.82633350  0.33804843
   0.36287747  0.42324273  0.73860689
   0.24398109  0.40005112  0.79659092
   0.62421627  0.26142303  0.68464986
   0.44732952  0.20346796  0.60341766
   0.93960981  0.31543167  0.57679794
   0.84391391  0.39659165  0.60002452
   0.87577741  0.31534714  0.73857500
   0.05266463  0.39657456  0.79653160
   0.56038588  0.42319828  0.68456645
   0.65608341  0.39997354  0.60340530
   0.13713246  0.26139244  0.57676043
   0.25602248  0.20340535  0.59995164
   0.63712830  0.57675829  0.26139738
   0.75602083  0.59994771  0.20340847
   0.37578671  0.73857799  0.31535241
   0.55267023  0.79652942  0.39658239
   0.06038927  0.68456716  0.42320184
   0.15608480  0.60340645  0.39997550
   0.12422130  0.68464805  0.26142157
   0.94733337  0.60342354  0.20346822
   0.43961246  0.57679764  0.31543208
   0.34391605  0.60002602  0.39659485
   0.86287080  0.73860785  0.42324468
   0.74397873  0.79659494  0.40004987
 
 position of ions in cartesian coordinates  (Angst):
  -3.67697000 -4.36061000  7.12770000
  -8.32618000 -4.68101000  5.38678000
   0.97101000 -4.68181000  8.86897000
  -3.53044000 -9.36348000 -1.17440000
   1.11884000 -9.04308000  0.56650000
  -8.17838000 -9.04230000 -2.91571000
  -0.86856000 -5.40747000  6.54174000
  -6.48642000 -5.40790000  7.71381000
 -10.73776000 -2.90816000  4.77892000
  -6.33886000 -8.31665000 -0.58846000
  -0.72095000 -8.31620000 -1.76054000
   3.53039000-10.81591000  1.17434000
  -1.35817000 -7.48571000 11.18580000
  -5.38518000 -0.41828000  7.57463000
  -8.49941000 -5.82018000  1.22352000
   1.14586000 -5.81877000 13.03276000
  -5.99732000 -7.48538000  3.06888000
  -1.97015000 -0.41815000  6.68213000
  -5.84918000 -6.23840000 -5.23253000
  -1.82220000-13.30582000 -1.62136000
   1.29208000 -7.90389000  4.72975000
  -8.35319000 -7.90533000 -7.07950000
  -1.21002000 -6.23871000  2.88440000
  -5.23720000-13.30597000 -0.72887000
  -2.91965000 -6.31314000 10.29803000
  -1.94009000 -5.81930000  9.29521000
  -2.41162000 -7.21096000 11.24581000
  -4.28335000 -5.94018000 10.32372000
  -6.79054000 -1.30730000  6.22001000
  -6.27241000 -2.64645000  6.60567000
  -6.17872000 -0.21837000  6.85396000
  -7.83694000 -1.09921000  5.29184000
 -10.54728000 -6.10393000  1.79696000
 -10.29931000 -5.25881000  2.99462000
  -9.44421000 -6.29389000  0.95458000
   2.32375000 -6.68419000  6.17837000
 -10.92878000 -6.10285000  7.76151000
 -11.17670000 -5.25795000  6.56355000
   2.08992000 -6.29408000 13.30076000
  -9.67868000 -6.68369000  8.07713000
  -4.43548000 -6.31248000  3.95660000
  -5.41535000 -5.81861000  4.95960000
  -4.94342000 -7.21127000  3.00971000
  -3.07161000 -5.94012000  3.93115000
  -0.56360000 -1.30724000  8.03585000
  -1.08140000 -2.64596000  7.65005000
  -1.17613000 -0.21831000  7.40213000
 -13.63858000 -1.09946000  4.26689000
  -4.28771000 -7.41098000 -4.34473000
  -5.26729000 -7.90480000 -3.34190000
  -4.79575000 -6.51317000 -5.29255000
  -2.92401000 -7.78394000 -4.37044000
  -0.41684000-12.41680000 -0.26673000
  -0.93496000-11.07766000 -0.65238000
  -1.02864000-13.50573000 -0.90068000
   0.62955000-12.62493000  0.66144000
   3.33995000 -7.62013000  4.15629000
   3.09197000 -8.46522000  2.95864000
   2.23686000 -7.43016000  4.99866000
  -9.53108000 -7.03986000 -0.22513000
   3.72146000 -7.62121000 -1.80830000
   3.96935000 -8.46612000 -0.61033000
  -9.29723000 -7.43002000 -7.34756000
   2.47134000 -7.04041000 -2.12396000
  -2.77186000 -7.41163000  1.99665000
  -1.79200000 -7.90547000  0.99367000
  -2.26390000 -6.51286000  2.94356000
  -4.13574000 -7.78397000  2.02211000
  -6.64372000-12.41690000 -2.08258000
  -6.12595000-11.07817000 -1.69676000
  -6.03123000-13.50582000 -1.44890000
   6.43122000-12.62463000  1.68639000
  -4.95868000 -4.63897000  9.32927000
  -8.50241000 -2.38260000  4.26837000
   0.94721000 -6.70145000  7.29310000
  -8.30214000 -6.70118000  6.96258000
  -2.39681000 -4.63924000  4.92618000
 -12.97310000 -2.38271000  5.29086000
  -2.24868000 -9.08513000 -3.37598000
   1.29503000-11.34150000  1.68491000
  -8.15455000 -7.02264000 -1.33986000
   1.09481000 -7.02292000 -1.00933000
  -4.81058000 -9.08487000  1.02709000
   5.76573000-11.34141000  0.66241000
  -2.29088000 -5.80842000  8.03975000
  -0.79614000 -5.49012000  9.69911000
  -7.13198000 -3.58732000  6.87985000
  -5.02793000 -2.79201000  6.70694000
 -11.16472000 -4.32854000  3.28600000
  -9.23514000 -5.44251000  3.63789000
 -10.31156000 -4.32729000  6.27259000
   1.88049000 -5.44249000 10.61744000
  -5.06440000 -5.80776000  6.21499000
  -6.55931000 -5.48901000  4.55613000
  -0.22208000 -3.58720000  7.37639000
  -2.32582000 -2.79124000  7.54833000
  -4.91655000 -7.91569000 -2.08645000
  -6.41125000 -8.23396000 -3.74586000
  -0.07541000-10.13679000 -0.92657000
  -2.17944000-10.93205000 -0.75366000
   3.95737000 -9.39554000  2.66727000
   2.02779000 -8.28156000  2.31539000
   3.10419000 -9.39674000 -0.31935000
  -9.08783000 -8.28158000 -4.66416000
  -2.14296000 -7.91628000 -0.26172000
  -0.64804000 -8.23508000  1.39714000
  -6.98532000-10.13690000 -1.42306000
  -4.88155000-10.93286000 -1.59505000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:   87175
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:   87193
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:   87194
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:   87191

 maximum and minimum number of plane-waves per node :      8780     8691

 maximum number of plane-waves:     87194
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   31   IZMAX=   30
   IXMIN=  -27   IYMIN=  -31   IZMIN=  -31

 NGX is ok and might be reduce to 110
 NGY is ok and might be reduce to 126
 NGZ is ok and might be reduce to 124

 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   236505. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40273. kBytes
   fftplans  :      11711. kBytes
   grid      :      35235. kBytes
   one-center:        342. kBytes
   wavefun   :     118944. kBytes
 
     INWAV:  cpu time   15.4655: real time   15.5055
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 61   NGZ = 61
  (NGX  =224   NGY  =252   NGZ  =252)
  gives a total of 204655 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=   0.120
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0057: real time    0.0057


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


    POTLOK:  cpu time    0.5413: real time    0.5418
    SETDIJ:  cpu time    0.0250: real time    0.0251
    TRIAL :  cpu time   21.1822: real time   21.2228
    CORREC:  cpu time    7.2986: real time    7.3194
    CHARGE:  cpu time    1.7989: real time    1.8072
    --------------------------------------------
      LOOP:  cpu time   30.8967: real time   30.9673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8073921E+03  (-0.1265735E-08)
 number of electron     575.9999995 magnetization      -0.0000016
 augmentation part       98.6260050 magnetization       0.7533450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       531.27098222
  Ewald energy   TEWEN  =     31750.94551684
  -Hartree energ DENC   =    -71581.07695481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2354.55226696
  PAW double counting   =     62243.96393013   -62936.75270143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8384.86177422
  atomic energy  EATOM  =     45214.56666324
  ---------------------------------------------------
  free energy    TOTEN  =      -807.39207108 eV

  energy without entropy =     -807.39207108  energy(sigma->0) =     -807.39207108


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




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


    POTLOK:  cpu time    0.5348: real time    0.5360
    SETDIJ:  cpu time    0.0265: real time    0.0265
    TRIAL :  cpu time   20.9288: real time   20.9657
    CORREC:  cpu time    7.3467: real time    7.3714
    CHARGE:  cpu time    1.8164: real time    1.8188
    --------------------------------------------
      LOOP:  cpu time   30.6541: real time   30.7195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2044544E-08  (-0.9273248E-09)
 number of electron     575.9999995 magnetization      -0.0000016
 augmentation part       98.6260061 magnetization       0.7533456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       531.27098222
  Ewald energy   TEWEN  =     31750.94551684
  -Hartree energ DENC   =    -71581.07694208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2354.55225240
  PAW double counting   =     62243.97262615   -62936.76137978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8384.86179007
  atomic energy  EATOM  =     45214.56666324
  ---------------------------------------------------
  free energy    TOTEN  =      -807.39207108 eV

  energy without entropy =     -807.39207108  energy(sigma->0) =     -807.39207108


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


  average scaling for gradient   1.0391


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.9698  0.7215
  (the norm of the test charge is              1.0000)
       1 -75.9827       2 -75.9833       3 -75.9827       4 -75.9828       5 -75.9833
       6 -75.9826       7 -76.4273       8 -76.4268       9 -76.4267      10 -76.4272
      11 -76.4267      12 -76.4267      13 -39.6438      14 -39.6445      15 -39.6435
      16 -39.6445      17 -39.6437      18 -39.6439      19 -39.6439      20 -39.6443
      21 -39.6437      22 -39.6446      23 -39.6438      24 -39.6436      25 -56.9008
      26 -59.5017      27 -56.5471      28 -57.2322      29 -56.9014      30 -59.5033
      31 -56.5477      32 -57.2326      33 -56.9011      34 -59.5013      35 -56.5481
      36 -57.2323      37 -56.9014      38 -59.5032      39 -56.5476      40 -57.2326
      41 -56.9012      42 -59.5014      43 -56.5481      44 -57.2324      45 -56.9006
      46 -59.5015      47 -56.5469      48 -57.2320      49 -56.9008      50 -59.5017
      51 -56.5470      52 -57.2322      53 -56.9014      54 -59.5032      55 -56.5478
      56 -57.2326      57 -56.9011      58 -59.5012      59 -56.5481      60 -57.2323
      61 -56.9014      62 -59.5031      63 -56.5476      64 -57.2325      65 -56.9012
      66 -59.5013      67 -56.5481      68 -57.2324      69 -56.9007      70 -59.5015
      71 -56.5469      72 -57.2320      73 -93.2013      74 -93.2012      75 -93.2011
      76 -93.2012      77 -93.2011      78 -93.2012      79 -93.2013      80 -93.2012
      81 -93.2011      82 -93.2011      83 -93.2011      84 -93.2012      85 -78.4673
      86 -78.1100      87 -78.4677      88 -78.1116      89 -78.4650      90 -78.1096
      91 -78.4677      92 -78.1113      93 -78.4652      94 -78.1096      95 -78.4672
      96 -78.1099      97 -78.4675      98 -78.1098      99 -78.4676     100 -78.1114
     101 -78.4648     102 -78.1097     103 -78.4678     104 -78.1110     105 -78.4651
     106 -78.1096     107 -78.4669     108 -78.1102
 
 
 
 E-fermi :  -1.6289     XC(G=0):  -4.5395     alpha+bet : -3.6661


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.5685      1.00000
      2     -51.5685      1.00000
      3     -51.5680      1.00000
      4     -51.5680      1.00000
      5     -51.5679      1.00000
      6     -51.5678      1.00000
      7     -51.5631      1.00000
      8     -51.5631      1.00000
      9     -51.5625      1.00000
     10     -51.5625      1.00000
     11     -51.5625      1.00000
     12     -51.5624      1.00000
     13     -51.5267      1.00000
     14     -51.5267      1.00000
     15     -51.5262      1.00000
     16     -51.5261      1.00000
     17     -51.5261      1.00000
     18     -51.5260      1.00000
     19     -47.4437      1.00000
     20     -47.4436      1.00000
     21     -47.4433      1.00000
     22     -47.4432      1.00000
     23     -47.4432      1.00000
     24     -47.4432      1.00000
     25     -47.3820      1.00000
     26     -47.3819      1.00000
     27     -47.3813      1.00000
     28     -47.3813      1.00000
     29     -47.3813      1.00000
     30     -47.3813      1.00000
     31     -47.3624      1.00000
     32     -47.3624      1.00000
     33     -47.3621      1.00000
     34     -47.3620      1.00000
     35     -47.3620      1.00000
     36     -47.3620      1.00000
     37     -24.8270      1.00000
     38     -24.8269      1.00000
     39     -24.8082      1.00000
     40     -24.8067      1.00000
     41     -24.7869      1.00000
     42     -24.7868      1.00000
     43     -24.7020      1.00000
     44     -24.7018      1.00000
     45     -24.6978      1.00000
     46     -24.6962      1.00000
     47     -24.6927      1.00000
     48     -24.6926      1.00000
     49     -22.5092      1.00000
     50     -22.5091      1.00000
     51     -22.4743      1.00000
     52     -22.4739      1.00000
     53     -22.4454      1.00000
     54     -22.4452      1.00000
     55     -22.4343      1.00000
     56     -22.4341      1.00000
     57     -22.4317      1.00000
     58     -22.4312      1.00000
     59     -22.4232      1.00000
     60     -22.4231      1.00000
     61     -19.3324      1.00000
     62     -19.3324      1.00000
     63     -19.3313      1.00000
     64     -19.3286      1.00000
     65     -19.3274      1.00000
     66     -19.3274      1.00000
     67     -17.4188      1.00000
     68     -17.4150      1.00000
     69     -17.4147      1.00000
     70     -17.4031      1.00000
     71     -17.4029      1.00000
     72     -17.3993      1.00000
     73     -16.7335      1.00000
     74     -16.7334      1.00000
     75     -16.7290      1.00000
     76     -16.7158      1.00000
     77     -16.7120      1.00000
     78     -16.7119      1.00000
     79     -15.5887      1.00000
     80     -15.5885      1.00000
     81     -15.5607      1.00000
     82     -15.5495      1.00000
     83     -15.5206      1.00000
     84     -15.5204      1.00000
     85     -14.1229      1.00000
     86     -14.1221      1.00000
     87     -14.0821      1.00000
     88     -14.0473      1.00000
     89     -14.0126      1.00000
     90     -14.0116      1.00000
     91     -13.8750      1.00000
     92     -13.8743      1.00000
     93     -13.8581      1.00000
     94     -13.8283      1.00000
     95     -13.8024      1.00000
     96     -13.8017      1.00000
     97     -12.3866      1.00000
     98     -12.3842      1.00000
     99     -12.3842      1.00000
    100     -12.3529      1.00000
    101     -12.3529      1.00000
    102     -12.3505      1.00000
    103     -12.0278      1.00000
    104     -12.0274      1.00000
    105     -11.9634      1.00000
    106     -11.8843      1.00000
    107     -11.8427      1.00000
    108     -11.8420      1.00000
    109     -11.1310      1.00000
    110     -11.0907      1.00000
    111     -11.0900      1.00000
    112     -10.8745      1.00000
    113     -10.8724      1.00000
    114     -10.8714      1.00000
    115     -10.2869      1.00000
    116     -10.2868      1.00000
    117     -10.1531      1.00000
    118     -10.1381      1.00000
    119     -10.1148      1.00000
    120     -10.1145      1.00000
    121     -10.0748      1.00000
    122      -9.9418      1.00000
    123      -9.9414      1.00000
    124      -9.9273      1.00000
    125      -9.8967      1.00000
    126      -9.8964      1.00000
    127      -9.8322      1.00000
    128      -9.7956      1.00000
    129      -9.7953      1.00000
    130      -9.7792      1.00000
    131      -9.7787      1.00000
    132      -9.6544      1.00000
    133      -9.6462      1.00000
    134      -9.6460      1.00000
    135      -9.5993      1.00000
    136      -9.5797      1.00000
    137      -9.5487      1.00000
    138      -9.5485      1.00000
    139      -9.3633      1.00000
    140      -9.3628      1.00000
    141      -9.3400      1.00000
    142      -9.2303      1.00000
    143      -9.1856      1.00000
    144      -9.1850      1.00000
    145      -8.7738      1.00000
    146      -8.7457      1.00000
    147      -8.7455      1.00000
    148      -8.5336      1.00000
    149      -8.5335      1.00000
    150      -8.5110      1.00000
    151      -8.3022      1.00000
    152      -8.2664      1.00000
    153      -8.2664      1.00000
    154      -8.1753      1.00000
    155      -8.1748      1.00000
    156      -8.1675      1.00000
    157      -8.0709      1.00000
    158      -8.0702      1.00000
    159      -8.0222      1.00000
    160      -7.9959      1.00000
    161      -7.9671      1.00000
    162      -7.9669      1.00000
    163      -7.7322      1.00000
    164      -7.7317      1.00000
    165      -7.5813      1.00000
    166      -7.5080      1.00000
    167      -7.3981      1.00000
    168      -7.3975      1.00000
    169      -7.3867      1.00000
    170      -7.2848      1.00000
    171      -7.2840      1.00000
    172      -7.2060      1.00000
    173      -7.1985      1.00000
    174      -7.1979      1.00000
    175      -7.0469      1.00000
    176      -7.0467      1.00000
    177      -7.0162      1.00000
    178      -7.0157      1.00000
    179      -7.0151      1.00000
    180      -7.0144      1.00000
    181      -6.4535      1.00000
    182      -6.4531      1.00000
    183      -6.3559      1.00000
    184      -6.2584      1.00000
    185      -6.2345      1.00000
    186      -6.2342      1.00000
    187      -6.0580      1.00000
    188      -6.0579      1.00000
    189      -6.0129      1.00000
    190      -6.0011      1.00000
    191      -5.9532      1.00000
    192      -5.9524      1.00000
    193      -5.9370      1.00000
    194      -5.9367      1.00000
    195      -5.8764      1.00000
    196      -5.8488      1.00000
    197      -5.8371      1.00000
    198      -5.8366      1.00000
    199      -5.8085      1.00000
    200      -5.6774      1.00000
    201      -5.6772      1.00000
    202      -5.6393      1.00000
    203      -5.6290      1.00000
    204      -5.6289      1.00000
    205      -5.5703      1.00000
    206      -5.5700      1.00000
    207      -5.4557      1.00000
    208      -5.4556      1.00000
    209      -5.4459      1.00000
    210      -5.4050      1.00000
    211      -5.3494      1.00000
    212      -5.3489      1.00000
    213      -5.3071      1.00000
    214      -5.2963      1.00000
    215      -5.2959      1.00000
    216      -5.2330      1.00000
    217      -5.1317      1.00000
    218      -5.0217      1.00000
    219      -5.0029      1.00000
    220      -5.0028      1.00000
    221      -4.9511      1.00000
    222      -4.9505      1.00000
    223      -4.8794      1.00000
    224      -4.8686      1.00000
    225      -4.8686      1.00000
    226      -4.8447      1.00000
    227      -4.8306      1.00000
    228      -4.8303      1.00000
    229      -4.8120      1.00000
    230      -4.7840      1.00000
    231      -4.7837      1.00000
    232      -4.6681      1.00000
    233      -4.6335      1.00000
    234      -4.6328      1.00000
    235      -4.5206      1.00000
    236      -4.5205      1.00000
    237      -4.4463      1.00000
    238      -4.3791      1.00000
    239      -4.3414      1.00000
    240      -4.3412      1.00000
    241      -4.1192      1.00000
    242      -4.1192      1.00000
    243      -4.1074      1.00000
    244      -4.1013      1.00000
    245      -4.1008      1.00000
    246      -4.0758      1.00000
    247      -3.9959      1.00000
    248      -3.9959      1.00000
    249      -3.9622      1.00000
    250      -3.9450      1.00000
    251      -3.8666      1.00000
    252      -3.8660      1.00000
    253      -3.7382      1.00000
    254      -3.7378      1.00000
    255      -3.6981      1.00000
    256      -3.5968      1.00000
    257      -3.5861      1.00000
    258      -3.5858      1.00000
    259      -3.5132      1.00000
    260      -3.5132      1.00000
    261      -3.4510      1.00000
    262      -3.4505      1.00000
    263      -3.4167      1.00000
    264      -3.3873      1.00000
    265      -3.3286      1.00000
    266      -3.2918      1.00000
    267      -3.2267      1.00000
    268      -3.2266      1.00000
    269      -3.1999      1.00000
    270      -3.1997      1.00000
    271      -2.9214      1.00000
    272      -2.9213      1.00000
    273      -2.8686      1.00000
    274      -2.6749      1.00000
    275      -2.6745      1.00000
    276      -2.6635      1.00000
    277      -2.1694      1.00000
    278      -2.1692      1.00000
    279      -2.1316      1.00000
    280      -2.1205      1.00000
    281      -2.0752      1.00000
    282      -2.0750      1.00000
    283      -1.9457      1.00000
    284      -1.9456      1.00000
    285      -1.9079      1.00000
    286      -1.8728      1.00000
    287      -1.8253      1.00000
    288      -1.8252      1.00000
    289      -0.4216      0.00000
    290      -0.4211      0.00000
    291      -0.4096      0.00000
    292      -0.3506      0.00000
    293      -0.3238      0.00000
    294      -0.3236      0.00000
    295      -0.2226      0.00000
    296      -0.2223      0.00000
    297      -0.1986      0.00000
    298      -0.1599      0.00000
    299      -0.1425      0.00000
    300      -0.1424      0.00000
    301      -0.0783      0.00000
    302      -0.0776      0.00000
    303      -0.0710      0.00000
    304      -0.0563      0.00000
    305      -0.0412      0.00000
    306      -0.0396      0.00000
    307       0.0612      0.00000
    308       0.0620      0.00000
    309       0.1121      0.00000
    310       0.1467      0.00000
    311       0.2524      0.00000
    312       0.2537      0.00000
    313       0.3853      0.00000
    314       0.4189      0.00000
    315       0.4204      0.00000
    316       0.4622      0.00000
    317       0.4640      0.00000
    318       0.5098      0.00000
    319       0.5318      0.00000
    320       0.5345      0.00000
    321       0.5922      0.00000
    322       0.5934      0.00000
    323       0.5951      0.00000
    324       0.6059      0.00000
    325       1.0492      0.00000
    326       1.0654      0.00000
    327       1.0662      0.00000
    328       1.1121      0.00000
    329       1.1126      0.00000
    330       1.1247      0.00000
    331       1.3160      0.00000
    332       1.3228      0.00000
    333       1.3359      0.00000
    334       1.4073      0.00000
    335       1.4250      0.00000
    336       1.4712      0.00000
    337       2.2551      0.00000
    338       2.2706      0.00000
    339       2.3253      0.00000
    340       2.3663      0.00000
    341       2.3813      0.00000
    342       2.4138      0.00000
    343       2.5495      0.00000
    344       2.5780      0.00000
    345       2.6188      0.00000
    346       2.6517      0.00000
    347       2.6697      0.00000
    348       2.7240      0.00000
    349       2.7352      0.00000
    350       2.8596      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.5685      1.00000
      2     -51.5685      1.00000
      3     -51.5680      1.00000
      4     -51.5680      1.00000
      5     -51.5679      1.00000
      6     -51.5678      1.00000
      7     -51.5631      1.00000
      8     -51.5631      1.00000
      9     -51.5625      1.00000
     10     -51.5625      1.00000
     11     -51.5625      1.00000
     12     -51.5624      1.00000
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    245      -4.0862      1.00000
    246      -4.0687      1.00000
    247      -4.0120      1.00000
    248      -3.9948      1.00000
    249      -3.9450      1.00000
    250      -3.9256      1.00000
    251      -3.8900      1.00000
    252      -3.8717      1.00000
    253      -3.7440      1.00000
    254      -3.6882      1.00000
    255      -3.6692      1.00000
    256      -3.6655      1.00000
    257      -3.5982      1.00000
    258      -3.5810      1.00000
    259      -3.5192      1.00000
    260      -3.5109      1.00000
    261      -3.4351      1.00000
    262      -3.4263      1.00000
    263      -3.3904      1.00000
    264      -3.3639      1.00000
    265      -3.3551      1.00000
    266      -3.3412      1.00000
    267      -3.2362      1.00000
    268      -3.2274      1.00000
    269      -3.1982      1.00000
    270      -3.1850      1.00000
    271      -2.9068      1.00000
    272      -2.9044      1.00000
    273      -2.8896      1.00000
    274      -2.6845      1.00000
    275      -2.6697      1.00000
    276      -2.6659      1.00000
    277      -2.1851      1.00000
    278      -2.1775      1.00000
    279      -2.1136      1.00000
    280      -2.1129      1.00000
    281      -2.0835      1.00000
    282      -2.0698      1.00000
    283      -1.9519      1.00000
    284      -1.9392      1.00000
    285      -1.9011      1.00000
    286      -1.8919      1.00000
    287      -1.8345      1.00000
    288      -1.8040      1.00000
    289      -0.4333      0.00000
    290      -0.4003      0.00000
    291      -0.3953      0.00000
    292      -0.3579      0.00000
    293      -0.3577      0.00000
    294      -0.3058      0.00000
    295      -0.2342      0.00000
    296      -0.2180      0.00000
    297      -0.2099      0.00000
    298      -0.1624      0.00000
    299      -0.1417      0.00000
    300      -0.1381      0.00000
    301      -0.0873      0.00000
    302      -0.0673      0.00000
    303      -0.0529      0.00000
    304      -0.0372      0.00000
    305      -0.0343      0.00000
    306      -0.0301      0.00000
    307       0.0630      0.00000
    308       0.0720      0.00000
    309       0.0821      0.00000
    310       0.1622      0.00000
    311       0.2056      0.00000
    312       0.2583      0.00000
    313       0.4005      0.00000
    314       0.4155      0.00000
    315       0.4260      0.00000
    316       0.4579      0.00000
    317       0.4618      0.00000
    318       0.4873      0.00000
    319       0.5473      0.00000
    320       0.5514      0.00000
    321       0.5597      0.00000
    322       0.5660      0.00000
    323       0.6100      0.00000
    324       0.6136      0.00000
    325       1.0546      0.00000
    326       1.0581      0.00000
    327       1.1035      0.00000
    328       1.1137      0.00000
    329       1.1456      0.00000
    330       1.1780      0.00000
    331       1.2796      0.00000
    332       1.3161      0.00000
    333       1.3665      0.00000
    334       1.3725      0.00000
    335       1.4539      0.00000
    336       1.5098      0.00000
    337       2.1922      0.00000
    338       2.3049      0.00000
    339       2.3402      0.00000
    340       2.4030      0.00000
    341       2.4198      0.00000
    342       2.4610      0.00000
    343       2.4809      0.00000
    344       2.5096      0.00000
    345       2.5766      0.00000
    346       2.6570      0.00000
    347       2.7057      0.00000
    348       2.7592      0.00000
    349       2.8257      0.00000
    350       3.0310      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.5685      1.00000
      2     -51.5685      1.00000
      3     -51.5680      1.00000
      4     -51.5680      1.00000
      5     -51.5679      1.00000
      6     -51.5678      1.00000
      7     -51.5631      1.00000
      8     -51.5631      1.00000
      9     -51.5625      1.00000
     10     -51.5625      1.00000
     11     -51.5625      1.00000
     12     -51.5624      1.00000
     13     -51.5267      1.00000
     14     -51.5267      1.00000
     15     -51.5262      1.00000
     16     -51.5261      1.00000
     17     -51.5261      1.00000
     18     -51.5260      1.00000
     19     -47.4437      1.00000
     20     -47.4436      1.00000
     21     -47.4433      1.00000
     22     -47.4432      1.00000
     23     -47.4432      1.00000
     24     -47.4432      1.00000
     25     -47.3820      1.00000
     26     -47.3819      1.00000
     27     -47.3813      1.00000
     28     -47.3813      1.00000
     29     -47.3813      1.00000
     30     -47.3813      1.00000
     31     -47.3624      1.00000
     32     -47.3624      1.00000
     33     -47.3621      1.00000
     34     -47.3620      1.00000
     35     -47.3620      1.00000
     36     -47.3620      1.00000
     37     -24.8277      1.00000
     38     -24.8262      1.00000
     39     -24.8077      1.00000
     40     -24.8072      1.00000
     41     -24.7870      1.00000
     42     -24.7867      1.00000
     43     -24.7022      1.00000
     44     -24.7018      1.00000
     45     -24.6972      1.00000
     46     -24.6966      1.00000
     47     -24.6935      1.00000
     48     -24.6919      1.00000
     49     -22.5092      1.00000
     50     -22.5090      1.00000
     51     -22.4742      1.00000
     52     -22.4740      1.00000
     53     -22.4454      1.00000
     54     -22.4452      1.00000
     55     -22.4343      1.00000
     56     -22.4341      1.00000
     57     -22.4316      1.00000
     58     -22.4313      1.00000
     59     -22.4232      1.00000
     60     -22.4230      1.00000
     61     -19.3342      1.00000
     62     -19.3332      1.00000
     63     -19.3290      1.00000
     64     -19.3288      1.00000
     65     -19.3276      1.00000
     66     -19.3266      1.00000
     67     -17.4261      1.00000
     68     -17.4195      1.00000
     69     -17.4078      1.00000
     70     -17.4018      1.00000
     71     -17.4001      1.00000
     72     -17.3987      1.00000
     73     -16.7452      1.00000
     74     -16.7243      1.00000
     75     -16.7230      1.00000
     76     -16.7165      1.00000
     77     -16.7128      1.00000
     78     -16.7121      1.00000
     79     -15.6186      1.00000
     80     -15.5652      1.00000
     81     -15.5569      1.00000
     82     -15.5380      1.00000
     83     -15.5336      1.00000
     84     -15.5212      1.00000
     85     -14.1129      1.00000
     86     -14.0847      1.00000
     87     -14.0665      1.00000
     88     -14.0262      1.00000
     89     -14.0234      1.00000
     90     -14.0170      1.00000
     91     -13.9340      1.00000
     92     -13.8768      1.00000
     93     -13.8609      1.00000
     94     -13.8221      1.00000
     95     -13.8131      1.00000
     96     -13.8081      1.00000
     97     -12.3886      1.00000
     98     -12.3844      1.00000
     99     -12.3758      1.00000
    100     -12.3578      1.00000
    101     -12.3512      1.00000
    102     -12.3476      1.00000
    103     -12.0181      1.00000
    104     -12.0002      1.00000
    105     -11.9737      1.00000
    106     -11.8670      1.00000
    107     -11.8570      1.00000
    108     -11.8471      1.00000
    109     -11.2172      1.00000
    110     -11.0714      1.00000
    111     -11.0385      1.00000
    112     -10.9047      1.00000
    113     -10.8593      1.00000
    114     -10.8580      1.00000
    115     -10.3273      1.00000
    116     -10.3150      1.00000
    117     -10.1452      1.00000
    118     -10.1422      1.00000
    119     -10.0879      1.00000
    120     -10.0505      1.00000
    121      -9.9918      1.00000
    122      -9.9732      1.00000
    123      -9.9512      1.00000
    124      -9.9455      1.00000
    125      -9.9174      1.00000
    126      -9.8826      1.00000
    127      -9.8443      1.00000
    128      -9.8217      1.00000
    129      -9.7835      1.00000
    130      -9.7471      1.00000
    131      -9.7198      1.00000
    132      -9.7163      1.00000
    133      -9.6698      1.00000
    134      -9.6517      1.00000
    135      -9.6235      1.00000
    136      -9.5964      1.00000
    137      -9.5614      1.00000
    138      -9.5496      1.00000
    139      -9.3818      1.00000
    140      -9.3594      1.00000
    141      -9.3426      1.00000
    142      -9.2145      1.00000
    143      -9.2108      1.00000
    144      -9.1706      1.00000
    145      -8.7483      1.00000
    146      -8.7430      1.00000
    147      -8.7177      1.00000
    148      -8.5298      1.00000
    149      -8.5153      1.00000
    150      -8.4638      1.00000
    151      -8.2943      1.00000
    152      -8.2733      1.00000
    153      -8.2715      1.00000
    154      -8.1856      1.00000
    155      -8.1836      1.00000
    156      -8.1554      1.00000
    157      -8.1536      1.00000
    158      -8.0408      1.00000
    159      -8.0300      1.00000
    160      -8.0228      1.00000
    161      -7.9660      1.00000
    162      -7.9540      1.00000
    163      -7.6735      1.00000
    164      -7.6002      1.00000
    165      -7.5620      1.00000
    166      -7.5516      1.00000
    167      -7.5316      1.00000
    168      -7.4183      1.00000
    169      -7.3634      1.00000
    170      -7.3236      1.00000
    171      -7.2966      1.00000
    172      -7.2655      1.00000
    173      -7.2064      1.00000
    174      -7.1665      1.00000
    175      -7.1031      1.00000
    176      -7.0515      1.00000
    177      -7.0434      1.00000
    178      -7.0122      1.00000
    179      -6.9994      1.00000
    180      -6.9678      1.00000
    181      -6.4431      1.00000
    182      -6.3678      1.00000
    183      -6.3311      1.00000
    184      -6.2800      1.00000
    185      -6.2530      1.00000
    186      -6.1697      1.00000
    187      -6.0532      1.00000
    188      -6.0530      1.00000
    189      -6.0095      1.00000
    190      -5.9912      1.00000
    191      -5.9729      1.00000
    192      -5.9607      1.00000
    193      -5.9385      1.00000
    194      -5.9227      1.00000
    195      -5.8972      1.00000
    196      -5.8562      1.00000
    197      -5.8495      1.00000
    198      -5.8369      1.00000
    199      -5.7400      1.00000
    200      -5.7355      1.00000
    201      -5.6961      1.00000
    202      -5.6811      1.00000
    203      -5.6324      1.00000
    204      -5.5904      1.00000
    205      -5.5406      1.00000
    206      -5.5268      1.00000
    207      -5.5001      1.00000
    208      -5.4544      1.00000
    209      -5.4419      1.00000
    210      -5.4378      1.00000
    211      -5.3699      1.00000
    212      -5.3462      1.00000
    213      -5.3104      1.00000
    214      -5.2925      1.00000
    215      -5.2904      1.00000
    216      -5.2403      1.00000
    217      -5.1438      1.00000
    218      -5.1026      1.00000
    219      -4.9775      1.00000
    220      -4.9489      1.00000
    221      -4.9242      1.00000
    222      -4.9172      1.00000
    223      -4.9114      1.00000
    224      -4.8597      1.00000
    225      -4.8549      1.00000
    226      -4.8420      1.00000
    227      -4.8249      1.00000
    228      -4.8233      1.00000
    229      -4.8016      1.00000
    230      -4.7882      1.00000
    231      -4.7572      1.00000
    232      -4.7557      1.00000
    233      -4.6475      1.00000
    234      -4.6051      1.00000
    235      -4.5522      1.00000
    236      -4.5142      1.00000
    237      -4.4981      1.00000
    238      -4.3733      1.00000
    239      -4.3162      1.00000
    240      -4.2878      1.00000
    241      -4.1425      1.00000
    242      -4.1265      1.00000
    243      -4.1102      1.00000
    244      -4.1088      1.00000
    245      -4.0862      1.00000
    246      -4.0687      1.00000
    247      -4.0120      1.00000
    248      -3.9948      1.00000
    249      -3.9450      1.00000
    250      -3.9256      1.00000
    251      -3.8901      1.00000
    252      -3.8717      1.00000
    253      -3.7440      1.00000
    254      -3.6881      1.00000
    255      -3.6692      1.00000
    256      -3.6655      1.00000
    257      -3.5982      1.00000
    258      -3.5810      1.00000
    259      -3.5192      1.00000
    260      -3.5110      1.00000
    261      -3.4351      1.00000
    262      -3.4263      1.00000
    263      -3.3904      1.00000
    264      -3.3639      1.00000
    265      -3.3551      1.00000
    266      -3.3412      1.00000
    267      -3.2362      1.00000
    268      -3.2275      1.00000
    269      -3.1982      1.00000
    270      -3.1850      1.00000
    271      -2.9069      1.00000
    272      -2.9044      1.00000
    273      -2.8896      1.00000
    274      -2.6845      1.00000
    275      -2.6697      1.00000
    276      -2.6659      1.00000
    277      -2.1851      1.00000
    278      -2.1775      1.00000
    279      -2.1136      1.00000
    280      -2.1129      1.00000
    281      -2.0835      1.00000
    282      -2.0698      1.00000
    283      -1.9519      1.00000
    284      -1.9392      1.00000
    285      -1.9011      1.00000
    286      -1.8919      1.00000
    287      -1.8344      1.00000
    288      -1.8040      1.00000
    289      -0.4334      0.00000
    290      -0.4005      0.00000
    291      -0.3953      0.00000
    292      -0.3579      0.00000
    293      -0.3575      0.00000
    294      -0.3060      0.00000
    295      -0.2344      0.00000
    296      -0.2182      0.00000
    297      -0.2098      0.00000
    298      -0.1624      0.00000
    299      -0.1418      0.00000
    300      -0.1381      0.00000
    301      -0.0874      0.00000
    302      -0.0677      0.00000
    303      -0.0534      0.00000
    304      -0.0386      0.00000
    305      -0.0340      0.00000
    306      -0.0302      0.00000
    307       0.0623      0.00000
    308       0.0724      0.00000
    309       0.0824      0.00000
    310       0.1626      0.00000
    311       0.2063      0.00000
    312       0.2563      0.00000
    313       0.4014      0.00000
    314       0.4157      0.00000
    315       0.4259      0.00000
    316       0.4576      0.00000
    317       0.4585      0.00000
    318       0.4897      0.00000
    319       0.5451      0.00000
    320       0.5536      0.00000
    321       0.5588      0.00000
    322       0.5639      0.00000
    323       0.6094      0.00000
    324       0.6168      0.00000
    325       1.0500      0.00000
    326       1.0545      0.00000
    327       1.0979      0.00000
    328       1.1127      0.00000
    329       1.1419      0.00000
    330       1.1785      0.00000
    331       1.2715      0.00000
    332       1.2986      0.00000
    333       1.3700      0.00000
    334       1.3726      0.00000
    335       1.4149      0.00000
    336       1.4410      0.00000
    337       2.2339      0.00000
    338       2.3027      0.00000
    339       2.3274      0.00000
    340       2.4134      0.00000
    341       2.4455      0.00000
    342       2.4554      0.00000
    343       2.4810      0.00000
    344       2.5290      0.00000
    345       2.5584      0.00000
    346       2.6273      0.00000
    347       2.7074      0.00000
    348       2.7691      0.00000
    349       2.8005      0.00000
    350       2.9497      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.9767      1.00000
      2     -51.9767      1.00000
      3     -51.9763      1.00000
      4     -51.9763      1.00000
      5     -51.9762      1.00000
      6     -51.9762      1.00000
      7     -51.9207      1.00000
      8     -51.9206      1.00000
      9     -51.9200      1.00000
     10     -51.9200      1.00000
     11     -51.9200      1.00000
     12     -51.9200      1.00000
     13     -51.8238      1.00000
     14     -51.8238      1.00000
     15     -51.8233      1.00000
     16     -51.8233      1.00000
     17     -51.8233      1.00000
     18     -51.8233      1.00000
     19     -46.9205      1.00000
     20     -46.9205      1.00000
     21     -46.9200      1.00000
     22     -46.9200      1.00000
     23     -46.9199      1.00000
     24     -46.9198      1.00000
     25     -46.8858      1.00000
     26     -46.8858      1.00000
     27     -46.8852      1.00000
     28     -46.8852      1.00000
     29     -46.8851      1.00000
     30     -46.8850      1.00000
     31     -46.8124      1.00000
     32     -46.8124      1.00000
     33     -46.8119      1.00000
     34     -46.8119      1.00000
     35     -46.8118      1.00000
     36     -46.8117      1.00000
     37     -24.8036      1.00000
     38     -24.8035      1.00000
     39     -24.7855      1.00000
     40     -24.7840      1.00000
     41     -24.7651      1.00000
     42     -24.7650      1.00000
     43     -24.6779      1.00000
     44     -24.6777      1.00000
     45     -24.6740      1.00000
     46     -24.6724      1.00000
     47     -24.6690      1.00000
     48     -24.6689      1.00000
     49     -22.4897      1.00000
     50     -22.4896      1.00000
     51     -22.4567      1.00000
     52     -22.4563      1.00000
     53     -22.4299      1.00000
     54     -22.4297      1.00000
     55     -22.4180      1.00000
     56     -22.4179      1.00000
     57     -22.4153      1.00000
     58     -22.4148      1.00000
     59     -22.4065      1.00000
     60     -22.4063      1.00000
     61     -19.3401      1.00000
     62     -19.3401      1.00000
     63     -19.3390      1.00000
     64     -19.3361      1.00000
     65     -19.3349      1.00000
     66     -19.3349      1.00000
     67     -17.4326      1.00000
     68     -17.4285      1.00000
     69     -17.4283      1.00000
     70     -17.4153      1.00000
     71     -17.4150      1.00000
     72     -17.4112      1.00000
     73     -16.7347      1.00000
     74     -16.7347      1.00000
     75     -16.7304      1.00000
     76     -16.7173      1.00000
     77     -16.7136      1.00000
     78     -16.7135      1.00000
     79     -15.6024      1.00000
     80     -15.6022      1.00000
     81     -15.5672      1.00000
     82     -15.5668      1.00000
     83     -15.5306      1.00000
     84     -15.5304      1.00000
     85     -14.1246      1.00000
     86     -14.1239      1.00000
     87     -14.0772      1.00000
     88     -14.0484      1.00000
     89     -14.0080      1.00000
     90     -14.0070      1.00000
     91     -13.8842      1.00000
     92     -13.8836      1.00000
     93     -13.8579      1.00000
     94     -13.8463      1.00000
     95     -13.8095      1.00000
     96     -13.8089      1.00000
     97     -12.3857      1.00000
     98     -12.3848      1.00000
     99     -12.3847      1.00000
    100     -12.3498      1.00000
    101     -12.3497      1.00000
    102     -12.3474      1.00000
    103     -11.9990      1.00000
    104     -11.9988      1.00000
    105     -11.9353      1.00000
    106     -11.8695      1.00000
    107     -11.8260      1.00000
    108     -11.8254      1.00000
    109     -11.1065      1.00000
    110     -11.0803      1.00000
    111     -11.0795      1.00000
    112     -10.8619      1.00000
    113     -10.8560      1.00000
    114     -10.8550      1.00000
    115     -10.2194      1.00000
    116     -10.2192      1.00000
    117     -10.1333      1.00000
    118     -10.0907      1.00000
    119     -10.0904      1.00000
    120     -10.0600      1.00000
    121     -10.0459      1.00000
    122      -9.9272      1.00000
    123      -9.9267      1.00000
    124      -9.9261      1.00000
    125      -9.8610      1.00000
    126      -9.8605      1.00000
    127      -9.7989      1.00000
    128      -9.7717      1.00000
    129      -9.7713      1.00000
    130      -9.7232      1.00000
    131      -9.7227      1.00000
    132      -9.6229      1.00000
    133      -9.5940      1.00000
    134      -9.5936      1.00000
    135      -9.5676      1.00000
    136      -9.5103      1.00000
    137      -9.5102      1.00000
    138      -9.5064      1.00000
    139      -9.2783      1.00000
    140      -9.2774      1.00000
    141      -9.2466      1.00000
    142      -9.1555      1.00000
    143      -9.1136      1.00000
    144      -9.1129      1.00000
    145      -8.7417      1.00000
    146      -8.7176      1.00000
    147      -8.7175      1.00000
    148      -8.5097      1.00000
    149      -8.5096      1.00000
    150      -8.4995      1.00000
    151      -8.2817      1.00000
    152      -8.2587      1.00000
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    154      -8.1791      1.00000
    155      -8.1786      1.00000
    156      -8.1626      1.00000
    157      -8.0891      1.00000
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    159      -8.0665      1.00000
    160      -7.9890      1.00000
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    162      -7.9705      1.00000
    163      -7.7908      1.00000
    164      -7.7904      1.00000
    165      -7.6135      1.00000
    166      -7.5826      1.00000
    167      -7.4586      1.00000
    168      -7.4264      1.00000
    169      -7.4255      1.00000
    170      -7.3580      1.00000
    171      -7.3565      1.00000
    172      -7.2384      1.00000
    173      -7.2381      1.00000
    174      -7.2169      1.00000
    175      -7.0584      1.00000
    176      -7.0583      1.00000
    177      -7.0362      1.00000
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    180      -7.0066      1.00000
    181      -6.4851      1.00000
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    185      -6.2133      1.00000
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    189      -6.0586      1.00000
    190      -6.0084      1.00000
    191      -6.0083      1.00000
    192      -5.9850      1.00000
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    194      -5.9420      1.00000
    195      -5.9415      1.00000
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    199      -5.7599      1.00000
    200      -5.7594      1.00000
    201      -5.7367      1.00000
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    203      -5.6883      1.00000
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    207      -5.5591      1.00000
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    209      -5.5097      1.00000
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    211      -5.4511      1.00000
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    215      -5.3161      1.00000
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    217      -5.1168      1.00000
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    220      -4.9729      1.00000
    221      -4.9723      1.00000
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    225      -4.8946      1.00000
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    227      -4.8104      1.00000
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    229      -4.7816      1.00000
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    236      -4.6238      1.00000
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    238      -4.4871      1.00000
    239      -4.4766      1.00000
    240      -4.4763      1.00000
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    243      -4.3776      1.00000
    244      -4.3315      1.00000
    245      -4.3312      1.00000
    246      -4.2937      1.00000
    247      -4.0172      1.00000
    248      -4.0153      1.00000
    249      -4.0152      1.00000
    250      -3.9763      1.00000
    251      -3.9665      1.00000
    252      -3.9661      1.00000
    253      -3.9298      1.00000
    254      -3.8650      1.00000
    255      -3.8647      1.00000
    256      -3.7846      1.00000
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    258      -3.7519      1.00000
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    262      -3.5295      1.00000
    263      -3.5292      1.00000
    264      -3.4927      1.00000
    265      -3.4844      1.00000
    266      -3.4470      1.00000
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    269      -3.3968      1.00000
    270      -3.2971      1.00000
    271      -3.1057      1.00000
    272      -3.1056      1.00000
    273      -3.1051      1.00000
    274      -3.0473      1.00000
    275      -2.9839      1.00000
    276      -2.9837      1.00000
    277      -2.8961      1.00000
    278      -2.8958      1.00000
    279      -2.8350      1.00000
    280      -2.8021      1.00000
    281      -2.5998      1.00000
    282      -2.5997      1.00000
    283      -2.4278      1.00000
    284      -2.4277      1.00000
    285      -2.3670      1.00000
    286      -2.0838      1.00000
    287      -2.0835      1.00000
    288      -2.0794      1.00000
    289      -0.3632      0.00000
    290      -0.3627      0.00000
    291      -0.2818      0.00000
    292      -0.2513      0.00000
    293      -0.1719      0.00000
    294      -0.1713      0.00000
    295       0.1984      0.00000
    296       0.1992      0.00000
    297       0.2250      0.00000
    298       0.2476      0.00000
    299       0.2489      0.00000
    300       0.3311      0.00000
    301       0.3465      0.00000
    302       0.3483      0.00000
    303       0.4232      0.00000
    304       0.4545      0.00000
    305       0.5450      0.00000
    306       0.5506      0.00000
    307       0.6523      0.00000
    308       0.6542      0.00000
    309       0.6673      0.00000
    310       0.6858      0.00000
    311       0.6895      0.00000
    312       0.6914      0.00000
    313       0.8627      0.00000
    314       0.8708      0.00000
    315       0.8720      0.00000
    316       1.0564      0.00000
    317       1.0786      0.00000
    318       1.0812      0.00000
    319       1.1562      0.00000
    320       1.1651      0.00000
    321       1.1708      0.00000
    322       1.1935      0.00000
    323       1.2062      0.00000
    324       1.2104      0.00000
    325       1.2598      0.00000
    326       1.2685      0.00000
    327       1.3137      0.00000
    328       1.4243      0.00000
    329       1.4639      0.00000
    330       1.5881      0.00000
    331       1.6957      0.00000
    332       1.8553      0.00000
    333       1.8777      0.00000
    334       1.9085      0.00000
    335       1.9219      0.00000
    336       1.9392      0.00000
    337       2.0401      0.00000
    338       2.0806      0.00000
    339       2.1516      0.00000
    340       2.2428      0.00000
    341       2.3384      0.00000
    342       2.3883      0.00000
    343       2.4788      0.00000
    344       2.5185      0.00000
    345       2.5492      0.00000
    346       2.6996      0.00000
    347       2.7238      0.00000
    348       2.7938      0.00000
    349       2.8687      0.00000
    350       2.9480      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.9767      1.00000
      2     -51.9767      1.00000
      3     -51.9763      1.00000
      4     -51.9763      1.00000
      5     -51.9762      1.00000
      6     -51.9762      1.00000
      7     -51.9207      1.00000
      8     -51.9206      1.00000
      9     -51.9200      1.00000
     10     -51.9200      1.00000
     11     -51.9200      1.00000
     12     -51.9200      1.00000
     13     -51.8238      1.00000
     14     -51.8238      1.00000
     15     -51.8233      1.00000
     16     -51.8233      1.00000
     17     -51.8233      1.00000
     18     -51.8233      1.00000
     19     -46.9205      1.00000
     20     -46.9205      1.00000
     21     -46.9200      1.00000
     22     -46.9200      1.00000
     23     -46.9199      1.00000
     24     -46.9198      1.00000
     25     -46.8858      1.00000
     26     -46.8858      1.00000
     27     -46.8852      1.00000
     28     -46.8852      1.00000
     29     -46.8851      1.00000
     30     -46.8850      1.00000
     31     -46.8124      1.00000
     32     -46.8124      1.00000
     33     -46.8119      1.00000
     34     -46.8119      1.00000
     35     -46.8118      1.00000
     36     -46.8117      1.00000
     37     -24.8043      1.00000
     38     -24.8028      1.00000
     39     -24.7850      1.00000
     40     -24.7845      1.00000
     41     -24.7652      1.00000
     42     -24.7648      1.00000
     43     -24.6780      1.00000
     44     -24.6778      1.00000
     45     -24.6733      1.00000
     46     -24.6729      1.00000
     47     -24.6699      1.00000
     48     -24.6682      1.00000
     49     -22.4897      1.00000
     50     -22.4895      1.00000
     51     -22.4566      1.00000
     52     -22.4564      1.00000
     53     -22.4299      1.00000
     54     -22.4297      1.00000
     55     -22.4180      1.00000
     56     -22.4179      1.00000
     57     -22.4151      1.00000
     58     -22.4150      1.00000
     59     -22.4065      1.00000
     60     -22.4063      1.00000
     61     -19.3420      1.00000
     62     -19.3409      1.00000
     63     -19.3365      1.00000
     64     -19.3364      1.00000
     65     -19.3351      1.00000
     66     -19.3341      1.00000
     67     -17.4402      1.00000
     68     -17.4331      1.00000
     69     -17.4203      1.00000
     70     -17.4145      1.00000
     71     -17.4122      1.00000
     72     -17.4109      1.00000
     73     -16.7461      1.00000
     74     -16.7254      1.00000
     75     -16.7248      1.00000
     76     -16.7179      1.00000
     77     -16.7149      1.00000
     78     -16.7135      1.00000
     79     -15.6308      1.00000
     80     -15.5808      1.00000
     81     -15.5693      1.00000
     82     -15.5498      1.00000
     83     -15.5426      1.00000
     84     -15.5311      1.00000
     85     -14.1142      1.00000
     86     -14.0845      1.00000
     87     -14.0633      1.00000
     88     -14.0259      1.00000
     89     -14.0206      1.00000
     90     -14.0130      1.00000
     91     -13.9410      1.00000
     92     -13.8828      1.00000
     93     -13.8724      1.00000
     94     -13.8290      1.00000
     95     -13.8250      1.00000
     96     -13.8144      1.00000
     97     -12.3891      1.00000
     98     -12.3836      1.00000
     99     -12.3749      1.00000
    100     -12.3554      1.00000
    101     -12.3483      1.00000
    102     -12.3438      1.00000
    103     -11.9775      1.00000
    104     -11.9760      1.00000
    105     -11.9620      1.00000
    106     -11.8439      1.00000
    107     -11.8420      1.00000
    108     -11.8344      1.00000
    109     -11.1853      1.00000
    110     -11.0555      1.00000
    111     -11.0326      1.00000
    112     -10.8855      1.00000
    113     -10.8578      1.00000
    114     -10.8369      1.00000
    115     -10.2464      1.00000
    116     -10.2406      1.00000
    117     -10.1216      1.00000
    118     -10.1089      1.00000
    119     -10.0625      1.00000
    120     -10.0418      1.00000
    121      -9.9496      1.00000
    122      -9.9368      1.00000
    123      -9.9344      1.00000
    124      -9.9181      1.00000
    125      -9.9020      1.00000
    126      -9.8721      1.00000
    127      -9.7923      1.00000
    128      -9.7909      1.00000
    129      -9.7607      1.00000
    130      -9.7324      1.00000
    131      -9.6767      1.00000
    132      -9.6624      1.00000
    133      -9.6381      1.00000
    134      -9.5999      1.00000
    135      -9.5585      1.00000
    136      -9.5414      1.00000
    137      -9.5027      1.00000
    138      -9.5019      1.00000
    139      -9.2810      1.00000
    140      -9.2659      1.00000
    141      -9.2641      1.00000
    142      -9.1423      1.00000
    143      -9.1394      1.00000
    144      -9.1023      1.00000
    145      -8.7279      1.00000
    146      -8.6991      1.00000
    147      -8.6901      1.00000
    148      -8.5197      1.00000
    149      -8.4913      1.00000
    150      -8.4423      1.00000
    151      -8.2829      1.00000
    152      -8.2719      1.00000
    153      -8.2617      1.00000
    154      -8.1857      1.00000
    155      -8.1805      1.00000
    156      -8.1564      1.00000
    157      -8.1371      1.00000
    158      -8.0670      1.00000
    159      -8.0506      1.00000
    160      -8.0241      1.00000
    161      -8.0034      1.00000
    162      -7.9612      1.00000
    163      -7.7329      1.00000
    164      -7.6654      1.00000
    165      -7.6449      1.00000
    166      -7.5984      1.00000
    167      -7.5791      1.00000
    168      -7.4448      1.00000
    169      -7.4085      1.00000
    170      -7.3835      1.00000
    171      -7.3634      1.00000
    172      -7.2869      1.00000
    173      -7.2290      1.00000
    174      -7.2045      1.00000
    175      -7.1212      1.00000
    176      -7.0760      1.00000
    177      -7.0549      1.00000
    178      -7.0184      1.00000
    179      -6.9946      1.00000
    180      -6.9542      1.00000
    181      -6.4900      1.00000
    182      -6.4217      1.00000
    183      -6.3901      1.00000
    184      -6.2404      1.00000
    185      -6.2264      1.00000
    186      -6.1528      1.00000
    187      -6.0812      1.00000
    188      -6.0563      1.00000
    189      -6.0487      1.00000
    190      -6.0361      1.00000
    191      -6.0260      1.00000
    192      -5.9967      1.00000
    193      -5.9867      1.00000
    194      -5.9746      1.00000
    195      -5.9234      1.00000
    196      -5.9075      1.00000
    197      -5.8765      1.00000
    198      -5.8675      1.00000
    199      -5.7697      1.00000
    200      -5.7482      1.00000
    201      -5.7433      1.00000
    202      -5.7083      1.00000
    203      -5.7064      1.00000
    204      -5.6899      1.00000
    205      -5.5809      1.00000
    206      -5.5620      1.00000
    207      -5.5618      1.00000
    208      -5.4963      1.00000
    209      -5.4893      1.00000
    210      -5.4869      1.00000
    211      -5.4687      1.00000
    212      -5.4507      1.00000
    213      -5.3773      1.00000
    214      -5.3610      1.00000
    215      -5.3464      1.00000
    216      -5.2749      1.00000
    217      -5.1301      1.00000
    218      -5.1149      1.00000
    219      -5.0660      1.00000
    220      -5.0067      1.00000
    221      -4.9687      1.00000
    222      -4.9538      1.00000
    223      -4.9277      1.00000
    224      -4.9146      1.00000
    225      -4.8835      1.00000
    226      -4.8493      1.00000
    227      -4.8197      1.00000
    228      -4.8091      1.00000
    229      -4.7747      1.00000
    230      -4.7576      1.00000
    231      -4.7480      1.00000
    232      -4.7157      1.00000
    233      -4.6871      1.00000
    234      -4.6805      1.00000
    235      -4.6126      1.00000
    236      -4.5975      1.00000
    237      -4.5305      1.00000
    238      -4.5152      1.00000
    239      -4.4771      1.00000
    240      -4.4676      1.00000
    241      -4.4308      1.00000
    242      -4.4099      1.00000
    243      -4.3869      1.00000
    244      -4.3481      1.00000
    245      -4.3197      1.00000
    246      -4.3149      1.00000
    247      -4.0160      1.00000
    248      -4.0098      1.00000
    249      -3.9955      1.00000
    250      -3.9754      1.00000
    251      -3.9652      1.00000
    252      -3.9588      1.00000
    253      -3.8807      1.00000
    254      -3.8642      1.00000
    255      -3.8471      1.00000
    256      -3.8176      1.00000
    257      -3.8055      1.00000
    258      -3.7841      1.00000
    259      -3.7560      1.00000
    260      -3.7045      1.00000
    261      -3.7008      1.00000
    262      -3.5371      1.00000
    263      -3.5138      1.00000
    264      -3.4921      1.00000
    265      -3.4908      1.00000
    266      -3.4620      1.00000
    267      -3.4338      1.00000
    268      -3.3907      1.00000
    269      -3.3398      1.00000
    270      -3.3291      1.00000
    271      -3.1696      1.00000
    272      -3.1163      1.00000
    273      -3.0711      1.00000
    274      -3.0454      1.00000
    275      -3.0077      1.00000
    276      -2.9791      1.00000
    277      -2.9501      1.00000
    278      -2.8537      1.00000
    279      -2.7962      1.00000
    280      -2.7445      1.00000
    281      -2.6552      1.00000
    282      -2.5816      1.00000
    283      -2.4681      1.00000
    284      -2.3954      1.00000
    285      -2.3745      1.00000
    286      -2.1613      1.00000
    287      -2.0732      1.00000
    288      -2.0155      1.00000
    289      -0.3927      0.00000
    290      -0.3266      0.00000
    291      -0.3263      0.00000
    292      -0.2161      0.00000
    293      -0.1788      0.00000
    294      -0.1553      0.00000
    295       0.1776      0.00000
    296       0.2152      0.00000
    297       0.2236      0.00000
    298       0.2457      0.00000
    299       0.2832      0.00000
    300       0.3177      0.00000
    301       0.3315      0.00000
    302       0.3524      0.00000
    303       0.4162      0.00000
    304       0.4220      0.00000
    305       0.5542      0.00000
    306       0.5839      0.00000
    307       0.6224      0.00000
    308       0.6487      0.00000
    309       0.6581      0.00000
    310       0.6786      0.00000
    311       0.6851      0.00000
    312       0.7217      0.00000
    313       0.8736      0.00000
    314       0.8860      0.00000
    315       0.8923      0.00000
    316       1.0656      0.00000
    317       1.0787      0.00000
    318       1.1090      0.00000
    319       1.1345      0.00000
    320       1.1430      0.00000
    321       1.1560      0.00000
    322       1.1609      0.00000
    323       1.2285      0.00000
    324       1.2761      0.00000
    325       1.2806      0.00000
    326       1.3203      0.00000
    327       1.3434      0.00000
    328       1.3637      0.00000
    329       1.4374      0.00000
    330       1.4991      0.00000
    331       1.7477      0.00000
    332       1.8176      0.00000
    333       1.8744      0.00000
    334       1.8949      0.00000
    335       2.0009      0.00000
    336       2.0274      0.00000
    337       2.0607      0.00000
    338       2.1028      0.00000
    339       2.1317      0.00000
    340       2.2817      0.00000
    341       2.3385      0.00000
    342       2.4001      0.00000
    343       2.5182      0.00000
    344       2.5482      0.00000
    345       2.6584      0.00000
    346       2.7093      0.00000
    347       2.7335      0.00000
    348       2.8274      0.00000
    349       2.8456      0.00000
    350       2.9328      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.9767      1.00000
      2     -51.9767      1.00000
      3     -51.9763      1.00000
      4     -51.9763      1.00000
      5     -51.9762      1.00000
      6     -51.9762      1.00000
      7     -51.9207      1.00000
      8     -51.9206      1.00000
      9     -51.9200      1.00000
     10     -51.9200      1.00000
     11     -51.9200      1.00000
     12     -51.9200      1.00000
     13     -51.8238      1.00000
     14     -51.8238      1.00000
     15     -51.8233      1.00000
     16     -51.8233      1.00000
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    250      -3.9751      1.00000
    251      -3.9651      1.00000
    252      -3.9594      1.00000
    253      -3.8807      1.00000
    254      -3.8642      1.00000
    255      -3.8471      1.00000
    256      -3.8173      1.00000
    257      -3.8056      1.00000
    258      -3.7842      1.00000
    259      -3.7561      1.00000
    260      -3.7045      1.00000
    261      -3.7007      1.00000
    262      -3.5372      1.00000
    263      -3.5137      1.00000
    264      -3.4918      1.00000
    265      -3.4908      1.00000
    266      -3.4625      1.00000
    267      -3.4339      1.00000
    268      -3.3906      1.00000
    269      -3.3398      1.00000
    270      -3.3288      1.00000
    271      -3.1697      1.00000
    272      -3.1164      1.00000
    273      -3.0710      1.00000
    274      -3.0452      1.00000
    275      -3.0081      1.00000
    276      -2.9790      1.00000
    277      -2.9497      1.00000
    278      -2.8539      1.00000
    279      -2.7962      1.00000
    280      -2.7446      1.00000
    281      -2.6553      1.00000
    282      -2.5816      1.00000
    283      -2.4679      1.00000
    284      -2.3959      1.00000
    285      -2.3743      1.00000
    286      -2.1610      1.00000
    287      -2.0736      1.00000
    288      -2.0153      1.00000
    289      -0.3930      0.00000
    290      -0.3263      0.00000
    291      -0.3263      0.00000
    292      -0.2165      0.00000
    293      -0.1788      0.00000
    294      -0.1550      0.00000
    295       0.1776      0.00000
    296       0.2150      0.00000
    297       0.2223      0.00000
    298       0.2466      0.00000
    299       0.2833      0.00000
    300       0.3198      0.00000
    301       0.3301      0.00000
    302       0.3601      0.00000
    303       0.4195      0.00000
    304       0.4217      0.00000
    305       0.5512      0.00000
    306       0.5836      0.00000
    307       0.6178      0.00000
    308       0.6459      0.00000
    309       0.6579      0.00000
    310       0.6799      0.00000
    311       0.6822      0.00000
    312       0.7215      0.00000
    313       0.8738      0.00000
    314       0.8860      0.00000
    315       0.8931      0.00000
    316       1.0634      0.00000
    317       1.0752      0.00000
    318       1.1072      0.00000
    319       1.1318      0.00000
    320       1.1641      0.00000
    321       1.1597      0.00000
    322       1.1724      0.00000
    323       1.2125      0.00000
    324       1.2436      0.00000
    325       1.2593      0.00000
    326       1.3212      0.00000
    327       1.3411      0.00000
    328       1.4148      0.00000
    329       1.4689      0.00000
    330       1.5258      0.00000
    331       1.7641      0.00000
    332       1.8228      0.00000
    333       1.8956      0.00000
    334       1.9144      0.00000
    335       1.9996      0.00000
    336       2.0071      0.00000
    337       2.0620      0.00000
    338       2.1012      0.00000
    339       2.1308      0.00000
    340       2.2675      0.00000
    341       2.3421      0.00000
    342       2.3983      0.00000
    343       2.4923      0.00000
    344       2.5301      0.00000
    345       2.6026      0.00000
    346       2.6259      0.00000
    347       2.7253      0.00000
    348       2.7949      0.00000
    349       2.8223      0.00000
    350       2.8930      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
-49.097  -0.000  -0.000  10.912   0.000   0.000  -0.000  -0.000
 -0.000 -49.102  -0.012   0.000  10.910   0.006  -0.002   0.025
 -0.000  -0.012 -49.082   0.000   0.006  10.905   0.025  -0.002
 10.912   0.000   0.000   4.325  -0.000  -0.000   0.000   0.000
  0.000  10.910   0.006  -0.000   4.322  -0.001   0.001  -0.010
  0.000   0.006  10.905  -0.000  -0.001   4.327  -0.005   0.001
 -0.000  -0.002   0.025   0.000   0.001  -0.005  -8.798   0.002
 -0.000   0.025  -0.002   0.000  -0.010   0.001   0.002  -8.827
 -0.013  -0.000   0.000   0.001   0.000  -0.000   0.000   0.000
 -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000
 -0.022   0.000  -0.000   0.007  -0.000   0.000  -0.000   0.000
 -0.000  -0.002   0.025   0.000   0.001  -0.005  -9.205   0.002
 -0.000   0.024  -0.002   0.000  -0.009   0.001   0.002  -9.232
 -0.013  -0.000   0.000   0.001   0.000  -0.000   0.000   0.000
 -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000
 -0.022   0.000  -0.000   0.007  -0.000   0.000  -0.000   0.000
 -0.007   0.000   0.000   0.001   0.000   0.000   0.000   0.000
 -0.014   0.000   0.000   0.002   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-45.899  -0.000  -0.000   9.452   0.000   0.000  -0.000  -0.000
 -0.000 -45.977   0.009   0.000   9.483  -0.003   0.002   0.016
 -0.000   0.009 -45.944   0.000  -0.003   9.471   0.049   0.002
  9.452   0.000   0.000   4.826  -0.000  -0.000   0.000   0.000
  0.000   9.483  -0.003  -0.000   4.815   0.001  -0.001  -0.004
  0.000  -0.003   9.471  -0.000   0.001   4.822  -0.017  -0.001
 -0.000   0.002   0.049   0.000  -0.001  -0.017  -5.940   0.001
 -0.000   0.016   0.002   0.000  -0.004  -0.001   0.001  -5.945
 -0.035  -0.000   0.000   0.013   0.000  -0.000  -0.000  -0.000
  0.002  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000
 -0.028  -0.000  -0.000   0.010   0.000   0.000   0.000   0.000
 -0.000   0.002   0.048   0.000  -0.001  -0.017  -6.385   0.000
 -0.000   0.016   0.002   0.000  -0.004  -0.001   0.000  -6.390
 -0.034  -0.000   0.000   0.013   0.000  -0.000  -0.000  -0.000
  0.002  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000
 -0.027  -0.000  -0.000   0.010   0.000   0.000   0.000   0.000
 -0.012   0.000   0.000   0.002  -0.000  -0.000   0.000   0.000
 -0.024   0.000   0.000   0.004  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.995  -0.000  -0.000  -0.024   0.000   0.000   0.000   0.000   0.004  -0.003   0.005  -0.000  -0.000  -0.001   0.003  -0.003
 -0.000   1.995   0.000   0.000  -0.023  -0.001  -0.002  -0.003   0.000  -0.000   0.000   0.002   0.003  -0.000   0.000  -0.000
 -0.000   0.000   1.995   0.000  -0.001  -0.023  -0.004  -0.002  -0.000   0.000  -0.000   0.001   0.002   0.000  -0.000   0.000
 -0.024   0.000   0.000   0.096  -0.000  -0.000   0.000  -0.000   0.192  -0.023   0.030  -0.000   0.000  -0.180   0.024  -0.024
  0.000  -0.023  -0.001  -0.000   0.109  -0.009  -0.035   0.131   0.000  -0.000   0.000   0.037  -0.128  -0.000   0.000  -0.000
  0.000  -0.001  -0.023  -0.000  -0.009   0.118  -0.166  -0.029  -0.000   0.000   0.000   0.148   0.029   0.000  -0.000  -0.000
  0.000  -0.002  -0.004   0.000  -0.035  -0.166   8.251   1.989   0.002  -0.002   0.001  -6.377  -1.864  -0.002   0.002  -0.001
  0.000  -0.003  -0.002  -0.000   0.131  -0.029   1.989   4.293   0.001  -0.002   0.001  -1.863  -2.619  -0.001   0.002  -0.001
  0.004   0.000  -0.000   0.192   0.000  -0.000   0.002   0.001   4.856  -1.879   0.685  -0.002  -0.001  -3.271   1.804  -0.550
 -0.003  -0.000   0.000  -0.023  -0.000   0.000  -0.002  -0.002  -1.879   5.430  -0.377   0.002   0.002   1.803  -3.758   0.406
  0.005   0.000  -0.000   0.030   0.000   0.000   0.001   0.001   0.685  -0.377   3.688  -0.001  -0.001  -0.551   0.406  -2.055
 -0.000   0.002   0.001  -0.000   0.037   0.148  -6.377  -1.863  -0.002   0.002  -0.001   5.690   1.766   0.003  -0.002   0.001
 -0.000   0.003   0.002   0.000  -0.128   0.029  -1.864  -2.619  -0.001   0.002  -0.001   1.766   2.055   0.001  -0.002   0.001
 -0.001  -0.000   0.000  -0.180  -0.000   0.000  -0.002  -0.001  -3.271   1.803  -0.551   0.003   0.001   2.830  -1.789   0.438
  0.003   0.000  -0.000   0.024   0.000  -0.000   0.002   0.002   1.804  -3.758   0.406  -0.002  -0.002  -1.789   3.246  -0.439
 -0.003  -0.000   0.000  -0.024  -0.000  -0.000  -0.001  -0.001  -0.550   0.406  -2.055   0.001   0.001   0.438  -0.439   1.525
  0.027  -0.000  -0.000   0.021  -0.000   0.000   0.002   0.001   0.277  -0.097  -0.101  -0.002  -0.001  -0.219   0.027   0.143
 -0.014   0.000   0.000  -0.005   0.000  -0.000  -0.000  -0.000  -0.080   0.068  -0.022   0.000   0.000   0.078  -0.052   0.009
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.000   0.000  -0.011   0.000   0.000  -0.000  -0.000  -0.007   0.001  -0.002   0.000   0.000   0.006  -0.001   0.001
  0.000  -0.003   0.000   0.000  -0.011   0.000   0.001  -0.002  -0.000  -0.000  -0.000  -0.001   0.003   0.000   0.000   0.000
  0.000   0.000  -0.003   0.000   0.000  -0.011   0.008   0.001   0.000  -0.000  -0.000  -0.007  -0.001  -0.000   0.000   0.000
 -0.011   0.000   0.000   0.013   0.000  -0.000  -0.000  -0.000   0.082  -0.023   0.010   0.000   0.000  -0.042   0.018  -0.008
  0.000  -0.011   0.000   0.000   0.015  -0.002  -0.021   0.052   0.000  -0.000   0.000   0.010  -0.024  -0.000   0.000  -0.000
  0.000   0.000  -0.011  -0.000  -0.002   0.016  -0.082  -0.020  -0.000   0.000   0.000   0.047   0.014   0.000  -0.000  -0.000
 -0.000   0.001   0.008  -0.000  -0.021  -0.082   5.510   1.054   0.000  -0.001   0.001  -3.096  -0.785  -0.000   0.000  -0.001
 -0.000  -0.002   0.001  -0.000   0.052  -0.020   1.054   3.407   0.001  -0.001   0.001  -0.785  -1.521  -0.000   0.001  -0.000
 -0.007  -0.000   0.000   0.082   0.000  -0.000   0.000   0.001   3.632  -1.116   0.516  -0.000  -0.000  -1.686   0.831  -0.374
  0.001  -0.000  -0.000  -0.023  -0.000   0.000  -0.001  -0.001  -1.116   4.067  -0.142   0.000   0.001   0.829  -2.018   0.117
 -0.002  -0.000  -0.000   0.010   0.000   0.000   0.001   0.001   0.516  -0.142   3.049  -0.001  -0.000  -0.374   0.115  -1.244
  0.000  -0.001  -0.007   0.000   0.010   0.047  -3.096  -0.785  -0.000   0.000  -0.001   1.729   0.525   0.000  -0.000   0.000
  0.000   0.003  -0.001   0.000  -0.024   0.014  -0.785  -1.521  -0.000   0.001  -0.000   0.525   0.682   0.000  -0.000   0.000
  0.006   0.000  -0.000  -0.042  -0.000   0.000  -0.000  -0.000  -1.686   0.829  -0.374   0.000   0.000   0.732  -0.523   0.263
 -0.001   0.000   0.000   0.018   0.000  -0.000   0.000   0.001   0.831  -2.018   0.115  -0.000  -0.000  -0.523   0.988  -0.077
  0.001   0.000   0.000  -0.008  -0.000  -0.000  -0.001  -0.000  -0.374   0.117  -1.244   0.000   0.000   0.263  -0.077   0.487
 -0.003   0.000   0.000  -0.002   0.000  -0.000   0.000   0.000   0.055  -0.045   0.005  -0.000  -0.000  -0.043   0.032  -0.005
  0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.016   0.039  -0.030  -0.000  -0.000   0.011  -0.024   0.021


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.200   6.180   4.941  11.321
  2        0.200   6.180   4.941  11.321
  3        0.200   6.180   4.941  11.321
  4        0.200   6.180   4.941  11.321
  5        0.200   6.180   4.941  11.321
  6        0.200   6.180   4.941  11.321
  7        0.254   6.214   4.944  11.413
  8        0.254   6.214   4.944  11.413
  9        0.254   6.214   4.944  11.413
 10        0.254   6.214   4.944  11.413
 11        0.254   6.214   4.944  11.413
 12        0.254   6.214   4.944  11.413
 13        0.640   0.047   0.000   0.687
 14        0.639   0.047   0.000   0.687
 15        0.639   0.047   0.000   0.686
 16        0.640   0.047   0.000   0.687
 17        0.639   0.047   0.000   0.686
 18        0.640   0.047   0.000   0.687
 19        0.640   0.047   0.000   0.687
 20        0.639   0.047   0.000   0.687
 21        0.639   0.047   0.000   0.686
 22        0.640   0.047   0.000   0.687
 23        0.639   0.047   0.000   0.686
 24        0.640   0.047   0.000   0.687
 25        0.864   1.773   0.000   2.638
 26        0.865   1.695   0.000   2.560
 27        0.873   1.766   0.000   2.639
 28        0.853   1.707   0.000   2.560
 29        0.864   1.773   0.000   2.637
 30        0.865   1.695   0.000   2.560
 31        0.873   1.766   0.000   2.638
 32        0.853   1.707   0.000   2.560
 33        0.864   1.773   0.000   2.637
 34        0.865   1.695   0.000   2.560
 35        0.873   1.766   0.000   2.638
 36        0.853   1.707   0.000   2.560
 37        0.864   1.773   0.000   2.637
 38        0.865   1.695   0.000   2.560
 39        0.873   1.766   0.000   2.639
 40        0.853   1.707   0.000   2.560
 41        0.864   1.773   0.000   2.637
 42        0.865   1.695   0.000   2.560
 43        0.873   1.766   0.000   2.638
 44        0.853   1.707   0.000   2.560
 45        0.864   1.773   0.000   2.637
 46        0.865   1.695   0.000   2.560
 47        0.873   1.766   0.000   2.639
 48        0.853   1.707   0.000   2.560
 49        0.864   1.773   0.000   2.637
 50        0.865   1.695   0.000   2.560
 51        0.873   1.766   0.000   2.639
 52        0.853   1.707   0.000   2.560
 53        0.864   1.773   0.000   2.637
 54        0.865   1.695   0.000   2.560
 55        0.873   1.766   0.000   2.638
 56        0.853   1.707   0.000   2.560
 57        0.864   1.773   0.000   2.637
 58        0.865   1.695   0.000   2.560
 59        0.873   1.766   0.000   2.638
 60        0.853   1.707   0.000   2.560
 61        0.864   1.773   0.000   2.637
 62        0.865   1.695   0.000   2.560
 63        0.873   1.766   0.000   2.639
 64        0.853   1.707   0.000   2.560
 65        0.864   1.773   0.000   2.637
 66        0.865   1.695   0.000   2.560
 67        0.873   1.766   0.000   2.638
 68        0.853   1.707   0.000   2.560
 69        0.864   1.773   0.000   2.637
 70        0.865   1.695   0.000   2.560
 71        0.873   1.766   0.000   2.639
 72        0.853   1.707   0.000   2.560
 73        1.326   2.425   0.000   3.751
 74        1.326   2.425   0.000   3.751
 75        1.326   2.425   0.000   3.751
 76        1.326   2.425   0.000   3.751
 77        1.326   2.425   0.000   3.751
 78        1.326   2.425   0.000   3.751
 79        1.326   2.425   0.000   3.751
 80        1.326   2.425   0.000   3.751
 81        1.326   2.425   0.000   3.751
 82        1.326   2.425   0.000   3.751
 83        1.326   2.425   0.000   3.751
 84        1.326   2.425   0.000   3.751
 85        1.567   3.568   0.000   5.136
 86        1.576   3.573   0.000   5.150
 87        1.567   3.568   0.000   5.136
 88        1.576   3.573   0.000   5.150
 89        1.567   3.568   0.000   5.136
 90        1.576   3.573   0.000   5.150
 91        1.567   3.568   0.000   5.136
 92        1.576   3.573   0.000   5.149
 93        1.567   3.568   0.000   5.136
 94        1.576   3.573   0.000   5.150
 95        1.567   3.568   0.000   5.136
 96        1.576   3.573   0.000   5.150
 97        1.567   3.568   0.000   5.136
 98        1.576   3.573   0.000   5.149
 99        1.567   3.568   0.000   5.136
100        1.576   3.573   0.000   5.150
101        1.567   3.568   0.000   5.136
102        1.576   3.573   0.000   5.150
103        1.567   3.568   0.000   5.136
104        1.576   3.573   0.000   5.149
105        1.567   3.568   0.000   5.136
106        1.576   3.573   0.000   5.150
107        1.567   3.568   0.000   5.136
108        1.576   3.573   0.000   5.150
------------------------------------------------
tot      105.491 273.017  59.312 437.820
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.026   4.284   4.333
  2        0.023   0.026   4.284   4.333
  3        0.023   0.026   4.284   4.333
  4        0.023   0.026   4.284   4.333
  5        0.023   0.026   4.284   4.333
  6        0.023   0.026   4.284   4.333
  7       -0.042  -0.051  -4.136  -4.229
  8       -0.042  -0.051  -4.135  -4.229
  9       -0.042  -0.051  -4.135  -4.229
 10       -0.042  -0.051  -4.135  -4.229
 11       -0.042  -0.051  -4.135  -4.229
 12       -0.042  -0.051  -4.135  -4.229
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.003   0.000  -0.003
 26        0.002   0.013   0.000   0.014
 27        0.000  -0.002   0.000  -0.002
 28       -0.002  -0.006   0.000  -0.008
 29        0.000  -0.003   0.000  -0.003
 30        0.002   0.013   0.000   0.014
 31        0.000  -0.002   0.000  -0.002
 32       -0.002  -0.006   0.000  -0.008
 33        0.000  -0.003   0.000  -0.003
 34        0.002   0.013   0.000   0.014
 35        0.000  -0.002   0.000  -0.002
 36       -0.002  -0.006   0.000  -0.008
 37        0.000  -0.003   0.000  -0.003
 38        0.002   0.013   0.000   0.014
 39        0.000  -0.002   0.000  -0.002
 40       -0.002  -0.006   0.000  -0.008
 41        0.000  -0.003   0.000  -0.003
 42        0.002   0.013   0.000   0.014
 43        0.000  -0.002   0.000  -0.002
 44       -0.002  -0.006   0.000  -0.008
 45        0.000  -0.003   0.000  -0.003
 46        0.002   0.013   0.000   0.014
 47        0.000  -0.002   0.000  -0.002
 48       -0.002  -0.006   0.000  -0.008
 49        0.000  -0.003   0.000  -0.003
 50        0.002   0.013   0.000   0.014
 51        0.000  -0.002   0.000  -0.002
 52       -0.002  -0.006   0.000  -0.008
 53        0.000  -0.003   0.000  -0.003
 54        0.002   0.013   0.000   0.014
 55        0.000  -0.002   0.000  -0.002
 56       -0.002  -0.006   0.000  -0.008
 57        0.000  -0.003   0.000  -0.003
 58        0.002   0.013   0.000   0.014
 59        0.000  -0.002   0.000  -0.002
 60       -0.002  -0.006   0.000  -0.008
 61        0.000  -0.003   0.000  -0.003
 62        0.002   0.013   0.000   0.014
 63        0.000  -0.002   0.000  -0.002
 64       -0.002  -0.006   0.000  -0.008
 65        0.000  -0.003   0.000  -0.003
 66        0.002   0.013   0.000   0.014
 67        0.000  -0.002   0.000  -0.002
 68       -0.002  -0.006   0.000  -0.008
 69        0.000  -0.003   0.000  -0.003
 70        0.002   0.013   0.000   0.014
 71        0.000  -0.002   0.000  -0.002
 72       -0.002  -0.006   0.000  -0.008
 73        0.002   0.005   0.000   0.007
 74        0.002   0.005   0.000   0.007
 75        0.002   0.005   0.000   0.007
 76        0.002   0.005   0.000   0.007
 77        0.002   0.005   0.000   0.007
 78        0.002   0.005   0.000   0.007
 79        0.002   0.005   0.000   0.007
 80        0.002   0.005   0.000   0.007
 81        0.002   0.005   0.000   0.007
 82        0.002   0.005   0.000   0.007
 83        0.002   0.005   0.000   0.007
 84        0.002   0.005   0.000   0.007
 85        0.001  -0.015   0.000  -0.014
 86        0.005   0.026   0.000   0.032
 87        0.001  -0.015   0.000  -0.014
 88        0.005   0.026   0.000   0.032
 89        0.001  -0.015   0.000  -0.014
 90        0.005   0.026   0.000   0.032
 91        0.001  -0.015   0.000  -0.014
 92        0.005   0.026   0.000   0.032
 93        0.001  -0.015   0.000  -0.014
 94        0.005   0.026   0.000   0.032
 95        0.001  -0.015   0.000  -0.014
 96        0.005   0.026   0.000   0.032
 97        0.001  -0.015   0.000  -0.014
 98        0.005   0.026   0.000   0.032
 99        0.001  -0.015   0.000  -0.014
100        0.005   0.026   0.000   0.032
101        0.001  -0.015   0.000  -0.014
102        0.005   0.026   0.000   0.032
103        0.001  -0.015   0.000  -0.014
104        0.005   0.026   0.000   0.032
105        0.001  -0.015   0.000  -0.014
106        0.005   0.026   0.000   0.032
107        0.001  -0.015   0.000  -0.014
108        0.005   0.026   0.000   0.032
------------------------------------------------
tot       -0.019   0.071   0.892   0.944
 
    FORLOC:  cpu time    0.0904: real time    0.0905
    FORNL :  cpu time   21.1067: real time   21.1345
    STRESS:  cpu time   25.1633: real time   25.2844
    FORCOR:  cpu time    0.5502: real time    0.5505
    OFIELD:  cpu time    0.0015: real time    0.0015

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

         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)  -10.17675

 E6    (eV) :    -6.6414
 E8    (eV) :    -3.5354
 % E8        : 34.74
    FORVDW:  cpu time    0.5402: real time    0.5409

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   531.27098   531.27098   531.27098
  Ewald   46612.90530-10598.29698 -4263.83694    -4.85238     3.41103 19028.23822
  Hartree 56199.44612  4848.19879 10533.43204    -3.71956     3.11094 17079.04064
  E(xc)   -2667.78777 -2682.45148 -2680.82547    -0.00537     0.00040     4.87870
  Local  ************ -1854.84174-13837.37411     8.47160    -6.49890-35995.80449
  n-local  -369.27202  -347.15405  -349.60000     0.00391     0.00341    -7.35892
  augment  1109.51074  1116.28808  1115.53142     0.00308    -0.00584    -2.25176
  Kinetic  8673.50891  8992.67202  8957.28179     0.16103     0.03827  -106.23375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56412    -6.05393    -6.33198     0.00079     0.00014    -0.83527
  -------------------------------------------------------------------------------------
  Total      -1.15536    -0.36831    -0.45226     0.06311     0.05945    -0.32662
  in kB      -0.57182    -0.18229    -0.22383     0.03123     0.02942    -0.16165
  external pressure =       -0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3237.20
      direct lattice vectors                 reciprocal lattice vectors
   -14.121491215  0.000453309 -4.697002029    -0.070400483 -0.036433868 -0.001246903
     7.208612161-13.725282558 -5.954473859    -0.000003389 -0.072861395  0.000003157
    -0.294475507  0.000733240 16.604738199    -0.019915484 -0.036434252  0.059872193

  length of vectors
    14.882148447 16.607324574 16.607349187     0.079279313  0.072861395  0.072861243


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.471E-01 -.163E+03 -.156E-01   -.515E-01 0.165E+03 0.104E-01   0.397E-02 -.138E+01 0.563E-02
   -.445E+02 0.815E+02 0.134E+03   0.449E+02 -.822E+02 -.135E+03   -.379E+00 0.693E+00 0.114E+01
   0.445E+02 0.816E+02 -.134E+03   -.449E+02 -.823E+02 0.135E+03   0.372E+00 0.694E+00 -.113E+01
   -.677E-01 0.163E+03 -.514E-03   0.724E-01 -.165E+03 0.638E-02   -.391E-02 0.138E+01 -.616E-02
   0.446E+02 -.815E+02 -.134E+03   -.449E+02 0.822E+02 0.135E+03   0.379E+00 -.693E+00 -.114E+01
   -.445E+02 -.816E+02 0.134E+03   0.449E+02 0.823E+02 -.135E+03   -.372E+00 -.695E+00 0.114E+01
   -.230E+03 0.421E+03 0.692E+03   0.230E+03 -.421E+03 -.692E+03   0.104E+00 -.191E+00 -.312E+00
   0.230E+03 0.422E+03 -.692E+03   -.230E+03 -.421E+03 0.691E+03   -.101E+00 -.196E+00 0.312E+00
   0.213E-01 -.842E+03 0.648E+00   -.228E-01 0.842E+03 -.643E+00   -.601E-03 0.382E+00 -.648E-02
   0.230E+03 -.421E+03 -.692E+03   -.230E+03 0.421E+03 0.692E+03   -.104E+00 0.191E+00 0.313E+00
   -.230E+03 -.422E+03 0.692E+03   0.230E+03 0.421E+03 -.691E+03   0.101E+00 0.196E+00 -.312E+00
   -.132E-01 0.842E+03 -.632E+00   0.146E-01 -.842E+03 0.628E+00   0.619E-03 -.382E+00 0.576E-02
   -.640E+02 0.530E+02 0.704E+01   0.697E+02 -.545E+02 -.734E+01   -.570E+01 0.146E+01 0.317E+00
   -.367E+02 -.323E+01 -.748E+02   0.410E+02 0.215E+01 0.787E+02   -.431E+01 0.109E+01 -.388E+01
   -.657E+02 -.497E+02 0.123E+02   0.708E+02 0.522E+02 -.109E+02   -.511E+01 -.254E+01 -.148E+01
   0.657E+02 -.498E+02 -.124E+02   -.708E+02 0.524E+02 0.109E+02   0.511E+01 -.255E+01 0.147E+01
   0.640E+02 0.529E+02 -.700E+01   -.696E+02 -.544E+02 0.731E+01   0.570E+01 0.146E+01 -.312E+00
   0.368E+02 -.325E+01 0.748E+02   -.411E+02 0.217E+01 -.786E+02   0.431E+01 0.109E+01 0.387E+01
   0.640E+02 -.530E+02 -.704E+01   -.697E+02 0.545E+02 0.735E+01   0.570E+01 -.146E+01 -.317E+00
   0.367E+02 0.323E+01 0.748E+02   -.410E+02 -.215E+01 -.787E+02   0.431E+01 -.109E+01 0.388E+01
   0.657E+02 0.497E+02 -.123E+02   -.708E+02 -.522E+02 0.109E+02   0.511E+01 0.254E+01 0.148E+01
   -.657E+02 0.498E+02 0.124E+02   0.708E+02 -.524E+02 -.109E+02   -.511E+01 0.255E+01 -.147E+01
   -.640E+02 -.529E+02 0.700E+01   0.696E+02 0.544E+02 -.731E+01   -.570E+01 -.146E+01 0.312E+00
   -.368E+02 0.325E+01 -.748E+02   0.411E+02 -.216E+01 0.786E+02   -.431E+01 -.109E+01 -.387E+01
   0.131E+02 0.612E+02 -.826E+02   -.135E+02 -.613E+02 0.833E+02   0.376E+00 0.941E-01 -.716E+00
   0.854E+02 0.149E+03 -.180E+03   -.894E+02 -.151E+03 0.184E+03   0.400E+01 0.160E+01 -.406E+01
   -.119E+03 0.107E+03 0.826E+01   0.121E+03 -.107E+03 -.792E+01   -.215E+01 0.333E+00 -.346E+00
   0.787E+02 -.466E+02 -.769E+02   -.788E+02 0.450E+02 0.773E+02   0.117E+00 0.165E+01 -.348E+00
   -.938E+01 -.102E+03 -.153E+02   0.936E+01 0.103E+03 0.150E+02   0.249E-01 -.733E+00 0.335E+00
   0.325E+02 -.246E+03 -.209E+02   -.345E+02 0.251E+03 0.190E+02   0.201E+01 -.522E+01 0.191E+01
   -.685E+02 -.141E+02 -.144E+03   0.704E+02 0.140E+02 0.145E+03   -.190E+01 0.138E+00 -.111E+01
   0.194E+02 -.615E+02 0.101E+03   -.198E+02 0.626E+02 -.996E+02   0.379E+00 -.115E+01 -.117E+01
   -.428E+02 0.412E+02 0.849E+02   0.428E+02 -.418E+02 -.854E+02   -.270E-01 0.654E+00 0.492E+00
   -.489E+02 0.968E+02 0.224E+03   0.478E+02 -.100E+03 -.228E+03   0.114E+01 0.363E+01 0.453E+01
   -.127E+03 -.929E+02 0.314E+02   0.129E+03 0.933E+02 -.308E+02   -.208E+01 -.478E+00 -.569E+00
   0.450E+02 0.108E+03 0.240E+02   -.445E+02 -.108E+03 -.255E+02   -.510E+00 -.503E+00 0.153E+01
   0.427E+02 0.409E+02 -.850E+02   -.428E+02 -.416E+02 0.855E+02   0.289E-01 0.634E+00 -.496E+00
   0.489E+02 0.968E+02 -.224E+03   -.478E+02 -.100E+03 0.228E+03   -.114E+01 0.363E+01 -.453E+01
   0.127E+03 -.926E+02 -.314E+02   -.129E+03 0.931E+02 0.308E+02   0.208E+01 -.462E+00 0.579E+00
   -.449E+02 0.108E+03 -.239E+02   0.445E+02 -.108E+03 0.254E+02   0.518E+00 -.492E+00 -.153E+01
   -.130E+02 0.609E+02 0.828E+02   0.134E+02 -.609E+02 -.835E+02   -.377E+00 0.847E-01 0.722E+00
   -.854E+02 0.149E+03 0.180E+03   0.895E+02 -.151E+03 -.184E+03   -.400E+01 0.160E+01 0.406E+01
   0.119E+03 0.107E+03 -.831E+01   -.121E+03 -.107E+03 0.797E+01   0.215E+01 0.339E+00 0.340E+00
   -.786E+02 -.467E+02 0.771E+02   0.788E+02 0.451E+02 -.774E+02   -.118E+00 0.165E+01 0.353E+00
   0.926E+01 -.102E+03 0.154E+02   -.924E+01 0.103E+03 -.151E+02   -.244E-01 -.737E+00 -.343E+00
   -.326E+02 -.246E+03 0.210E+02   0.346E+02 0.251E+03 -.191E+02   -.202E+01 -.523E+01 -.191E+01
   0.684E+02 -.141E+02 0.144E+03   -.703E+02 0.139E+02 -.145E+03   0.189E+01 0.137E+00 0.112E+01
   -.196E+02 -.614E+02 -.101E+03   0.200E+02 0.625E+02 0.994E+02   -.393E+00 -.114E+01 0.118E+01
   -.131E+02 -.612E+02 0.826E+02   0.135E+02 0.613E+02 -.833E+02   -.376E+00 -.941E-01 0.716E+00
   -.854E+02 -.149E+03 0.180E+03   0.894E+02 0.151E+03 -.184E+03   -.400E+01 -.160E+01 0.406E+01
   0.119E+03 -.107E+03 -.826E+01   -.121E+03 0.107E+03 0.792E+01   0.215E+01 -.333E+00 0.347E+00
   -.787E+02 0.466E+02 0.769E+02   0.788E+02 -.450E+02 -.773E+02   -.117E+00 -.165E+01 0.348E+00
   0.938E+01 0.102E+03 0.153E+02   -.936E+01 -.103E+03 -.150E+02   -.249E-01 0.733E+00 -.335E+00
   -.325E+02 0.246E+03 0.209E+02   0.345E+02 -.251E+03 -.190E+02   -.201E+01 0.522E+01 -.191E+01
   0.685E+02 0.141E+02 0.144E+03   -.704E+02 -.140E+02 -.145E+03   0.190E+01 -.138E+00 0.111E+01
   -.194E+02 0.615E+02 -.101E+03   0.198E+02 -.626E+02 0.996E+02   -.379E+00 0.115E+01 0.117E+01
   0.428E+02 -.412E+02 -.849E+02   -.428E+02 0.418E+02 0.854E+02   0.267E-01 -.653E+00 -.492E+00
   0.489E+02 -.968E+02 -.224E+03   -.477E+02 0.100E+03 0.228E+03   -.114E+01 -.363E+01 -.453E+01
   0.127E+03 0.929E+02 -.314E+02   -.129E+03 -.933E+02 0.308E+02   0.208E+01 0.478E+00 0.569E+00
   -.450E+02 -.108E+03 -.240E+02   0.445E+02 0.108E+03 0.255E+02   0.510E+00 0.503E+00 -.153E+01
   -.427E+02 -.409E+02 0.849E+02   0.428E+02 0.416E+02 -.854E+02   -.290E-01 -.635E+00 0.496E+00
   -.489E+02 -.968E+02 0.224E+03   0.478E+02 0.100E+03 -.228E+03   0.114E+01 -.363E+01 0.453E+01
   -.127E+03 0.927E+02 0.314E+02   0.129E+03 -.931E+02 -.308E+02   -.208E+01 0.462E+00 -.578E+00
   0.450E+02 -.108E+03 0.239E+02   -.445E+02 0.108E+03 -.254E+02   -.517E+00 0.492E+00 0.153E+01
   0.130E+02 -.609E+02 -.828E+02   -.134E+02 0.609E+02 0.835E+02   0.377E+00 -.844E-01 -.722E+00
   0.854E+02 -.149E+03 -.180E+03   -.894E+02 0.151E+03 0.184E+03   0.400E+01 -.160E+01 -.406E+01
   -.119E+03 -.107E+03 0.830E+01   0.121E+03 0.107E+03 -.796E+01   -.215E+01 -.339E+00 -.340E+00
   0.786E+02 0.467E+02 -.771E+02   -.788E+02 -.451E+02 0.774E+02   0.118E+00 -.165E+01 -.353E+00
   -.926E+01 0.102E+03 -.154E+02   0.924E+01 -.103E+03 0.151E+02   0.236E-01 0.738E+00 0.342E+00
   0.326E+02 0.246E+03 -.210E+02   -.346E+02 -.251E+03 0.191E+02   0.202E+01 0.523E+01 0.191E+01
   -.684E+02 0.141E+02 -.144E+03   0.703E+02 -.139E+02 0.145E+03   -.189E+01 -.136E+00 -.112E+01
   0.196E+02 0.614E+02 0.101E+03   -.200E+02 -.625E+02 -.994E+02   0.393E+00 0.114E+01 -.118E+01
   0.127E+03 -.238E+03 -.428E+03   -.129E+03 0.244E+03 0.428E+03   0.179E+01 -.633E+01 0.666E+00
   -.150E+03 -.268E+03 0.403E+03   0.149E+03 0.265E+03 -.409E+03   0.907E-01 0.322E+01 0.577E+01
   -.193E+02 0.506E+03 0.117E+02   0.158E+02 -.509E+03 -.711E+01   0.355E+01 0.311E+01 -.463E+01
   0.194E+02 0.506E+03 -.115E+02   -.159E+02 -.509E+03 0.698E+01   -.355E+01 0.310E+01 0.463E+01
   -.127E+03 -.238E+03 0.428E+03   0.129E+03 0.244E+03 -.428E+03   -.179E+01 -.633E+01 -.667E+00
   0.149E+03 -.268E+03 -.403E+03   -.149E+03 0.264E+03 0.409E+03   -.930E-01 0.322E+01 -.578E+01
   -.127E+03 0.238E+03 0.428E+03   0.129E+03 -.244E+03 -.428E+03   -.179E+01 0.633E+01 -.666E+00
   0.150E+03 0.268E+03 -.403E+03   -.149E+03 -.265E+03 0.409E+03   -.907E-01 -.322E+01 -.577E+01
   0.193E+02 -.506E+03 -.116E+02   -.158E+02 0.509E+03 0.711E+01   -.355E+01 -.311E+01 0.463E+01
   -.194E+02 -.506E+03 0.115E+02   0.159E+02 0.509E+03 -.699E+01   0.355E+01 -.310E+01 -.463E+01
   0.127E+03 0.238E+03 -.428E+03   -.129E+03 -.244E+03 0.428E+03   0.179E+01 0.633E+01 0.667E+00
   -.149E+03 0.268E+03 0.403E+03   0.149E+03 -.264E+03 -.409E+03   0.929E-01 -.322E+01 0.578E+01
   0.107E+03 0.407E+03 -.148E+02   -.122E+03 -.415E+03 -.182E+02   0.151E+02 0.712E+01 0.330E+02
   -.157E+02 0.112E+03 -.392E+03   0.528E+02 -.103E+03 0.415E+03   -.371E+02 -.939E+01 -.228E+02
   0.196E+03 -.245E+03 -.282E+03   -.225E+03 0.226E+03 0.292E+03   0.296E+02 0.195E+02 -.107E+02
   -.159E+03 -.374E+03 0.384E+02   0.203E+03 0.378E+03 -.375E+02   -.444E+02 -.388E+01 -.950E+00
   -.268E+02 -.162E+03 0.388E+03   0.113E+01 0.189E+03 -.389E+03   0.257E+02 -.266E+02 0.102E+01
   -.220E+03 0.262E+03 0.223E+03   0.259E+03 -.275E+03 -.206E+03   -.392E+02 0.133E+02 -.164E+02
   0.269E+02 -.162E+03 -.388E+03   -.126E+01 0.189E+03 0.389E+03   -.257E+02 -.266E+02 -.105E+01
   0.220E+03 0.262E+03 -.223E+03   -.259E+03 -.275E+03 0.206E+03   0.392E+02 0.133E+02 0.164E+02
   -.107E+03 0.407E+03 0.149E+02   0.122E+03 -.414E+03 0.181E+02   -.151E+02 0.710E+01 -.330E+02
   0.155E+02 0.112E+03 0.392E+03   -.527E+02 -.103E+03 -.415E+03   0.371E+02 -.941E+01 0.228E+02
   -.196E+03 -.245E+03 0.281E+03   0.225E+03 0.226E+03 -.292E+03   -.296E+02 0.195E+02 0.107E+02
   0.159E+03 -.374E+03 -.381E+02   -.203E+03 0.378E+03 0.371E+02   0.444E+02 -.389E+01 0.970E+00
   -.107E+03 -.407E+03 0.148E+02   0.122E+03 0.415E+03 0.182E+02   -.151E+02 -.712E+01 -.330E+02
   0.157E+02 -.112E+03 0.392E+03   -.528E+02 0.103E+03 -.415E+03   0.371E+02 0.939E+01 0.228E+02
   -.196E+03 0.245E+03 0.282E+03   0.225E+03 -.226E+03 -.292E+03   -.296E+02 -.195E+02 0.107E+02
   0.159E+03 0.374E+03 -.384E+02   -.203E+03 -.378E+03 0.375E+02   0.444E+02 0.387E+01 0.951E+00
   0.268E+02 0.162E+03 -.388E+03   -.115E+01 -.189E+03 0.389E+03   -.257E+02 0.266E+02 -.102E+01
   0.220E+03 -.262E+03 -.223E+03   -.259E+03 0.275E+03 0.206E+03   0.392E+02 -.133E+02 0.164E+02
   -.269E+02 0.162E+03 0.388E+03   0.125E+01 -.189E+03 -.389E+03   0.257E+02 0.266E+02 0.105E+01
   -.220E+03 -.262E+03 0.223E+03   0.259E+03 0.275E+03 -.206E+03   -.392E+02 -.133E+02 -.164E+02
   0.107E+03 -.407E+03 -.149E+02   -.122E+03 0.414E+03 -.181E+02   0.151E+02 -.710E+01 0.330E+02
   -.155E+02 -.112E+03 -.392E+03   0.527E+02 0.103E+03 0.415E+03   -.371E+02 0.941E+01 -.228E+02
   0.196E+03 0.245E+03 -.281E+03   -.225E+03 -.226E+03 0.292E+03   0.296E+02 -.195E+02 -.107E+02
   -.159E+03 0.374E+03 0.381E+02   0.203E+03 -.378E+03 -.371E+02   -.444E+02 0.389E+01 -.970E+00
 -----------------------------------------------------------------------------------------------
   -.629E-02 0.952E-03 0.367E-02   0.881E-12 0.796E-12 -.130E-11   0.630E-02 -.953E-03 -.367E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.67697     -4.36061      7.12770        -0.000446     -0.010830      0.000312
     -8.32618     -4.68101      5.38678        -0.002512      0.004513      0.007529
      0.97101     -4.68181      8.86897         0.003608      0.005911     -0.008463
     -3.53044     -9.36348     -1.17440         0.000784      0.010919     -0.000257
      1.11884     -9.04308      0.56650         0.002367     -0.004537     -0.007597
     -8.17838     -9.04230     -2.91571        -0.003552     -0.005941      0.008496
     -0.86856     -5.40747      6.54174        -0.000652      0.001772      0.002893
     -6.48642     -5.40790      7.71381         0.003562      0.002145     -0.003908
    -10.73776     -2.90816      4.77892        -0.002049     -0.005297     -0.001391
     -6.33886     -8.31665     -0.58846         0.000732     -0.001844     -0.002668
     -0.72095     -8.31620     -1.76054        -0.003393     -0.002060      0.004110
      3.53039    -10.81591      1.17434         0.001953      0.005412      0.001431
     -1.35817     -7.48571     11.18580        -0.008188      0.006589      0.010674
     -5.38518     -0.41828      7.57463        -0.000437      0.012050     -0.016099
     -8.49941     -5.82018      1.22352        -0.011774     -0.016620     -0.005202
      1.14586     -5.81877     13.03276         0.003829     -0.018719      0.003936
     -5.99732     -7.48538      3.06888         0.016373      0.007177     -0.010065
     -1.97015     -0.41815      6.68213        -0.000079      0.007454      0.012498
     -5.84918     -6.23840     -5.23253         0.007740     -0.006565     -0.010662
     -1.82220    -13.30582     -1.62136         0.000937     -0.012153      0.016507
      1.29208     -7.90389      4.72975         0.011342      0.016466      0.005000
     -8.35319     -7.90533     -7.07950        -0.003664      0.018787     -0.004219
     -1.21002     -6.23871      2.88440        -0.016042     -0.007286      0.009981
     -5.23720    -13.30597     -0.72887        -0.000521     -0.007670     -0.013103
     -2.91965     -6.31314     10.29803         0.015020     -0.005226     -0.005390
     -1.94009     -5.81930      9.29521        -0.000633      0.017156      0.008119
     -2.41162     -7.21096     11.24581        -0.009993      0.015495     -0.002678
     -4.28335     -5.94018     10.32372        -0.002082     -0.003289     -0.013622
     -6.79054     -1.30730      6.22001         0.008235     -0.008511      0.006833
     -6.27241     -2.64645      6.60567         0.002228      0.007072     -0.020706
     -6.17872     -0.21837      6.85396        -0.010635     -0.002586     -0.010977
     -7.83694     -1.09921      5.29184        -0.015525     -0.013853      0.011182
    -10.54728     -6.10393      1.79696         0.016787      0.019954      0.006155
    -10.29931     -5.25881      2.99462        -0.010357     -0.018827      0.011234
     -9.44421     -6.29389      0.95458        -0.013377     -0.013945      0.011080
      2.32375     -6.68419      6.17837        -0.010680      0.014219      0.004356
    -10.92878     -6.10285      7.76151        -0.007165      0.007120     -0.008160
    -11.17670     -5.25795      6.56355         0.004007     -0.020961     -0.003506
      2.08992     -6.29408     13.30076         0.013415     -0.004457     -0.000896
     -9.67868     -6.68369      8.07713         0.012078      0.020885     -0.000996
     -4.43548     -6.31248      3.95660        -0.021883     -0.009384      0.011185
     -5.41535     -5.81861      4.95960         0.007221      0.021805     -0.006601
     -4.94342     -7.21127      3.00971         0.010096      0.019836     -0.001731
     -3.07161     -5.94012      3.93115         0.002751     -0.001084      0.018070
     -0.56360     -1.30724      8.03585        -0.010257     -0.005297     -0.013772
     -1.08140     -2.64596      7.65005        -0.006375     -0.000013      0.018047
     -1.17613     -0.21831      7.40213         0.006991     -0.007325      0.017499
    -13.63858     -1.09946      4.26689         0.008097     -0.009929     -0.007241
     -4.28771     -7.41098     -4.34473        -0.015345      0.005630      0.004882
     -5.26729     -7.90480     -3.34190        -0.000382     -0.017316     -0.009692
     -4.79575     -6.51317     -5.29255         0.010687     -0.015884      0.003394
     -2.92401     -7.78394     -4.37044         0.001837      0.003297      0.013657
     -0.41684    -12.41680     -0.26673        -0.008192      0.007755     -0.006709
     -0.93496    -11.07766     -0.65238        -0.002983     -0.006317      0.020436
     -1.02864    -13.50573     -0.90068         0.009811      0.001794      0.010387
      0.62955    -12.62493      0.66144         0.015920      0.015613     -0.010855
      3.33995     -7.62013      4.15629        -0.017063     -0.019428     -0.005894
      3.09197     -8.46522      2.95864         0.010958      0.017280     -0.011527
      2.23686     -7.43016      4.99866         0.014431      0.014170     -0.010861
     -9.53108     -7.03986     -0.22513         0.010306     -0.014404     -0.004306
      3.72146     -7.62121     -1.80830         0.007379     -0.007643      0.008014
      3.96935     -8.46612     -0.61033        -0.002325      0.021657      0.004761
     -9.29723     -7.43002     -7.34756        -0.014517      0.004973      0.000861
      2.47134     -7.04041     -2.12396        -0.011750     -0.021370      0.002555
     -2.77186     -7.41163      1.99665         0.021707      0.009863     -0.010247
     -1.79200     -7.90547      0.99367        -0.006960     -0.022047      0.006003
     -2.26390     -6.51286      2.94356        -0.011310     -0.019320      0.002166
     -4.13574     -7.78397      2.02211        -0.002334      0.000241     -0.018757
     -6.64372    -12.41690     -2.08258         0.008534      0.007042      0.012696
     -6.12595    -11.07817     -1.69676         0.004432      0.001534     -0.017578
     -6.03123    -13.50582     -1.44890        -0.004902      0.008112     -0.015438
      6.43122    -12.62463      1.68639        -0.008241      0.007809      0.006855
     -4.95868     -4.63897      9.32927         0.001966      0.006061     -0.020741
     -8.50241     -2.38260      4.26837        -0.006333     -0.023671     -0.003836
      0.94721     -6.70145      7.29310        -0.014780      0.011451      0.014571
     -8.30214     -6.70118      6.96258         0.014036      0.010600     -0.018110
     -2.39681     -4.63924      4.92618         0.003158      0.010561      0.020891
    -12.97310     -2.38271      5.29086         0.006013     -0.020690     -0.003087
     -2.24868     -9.08513     -3.37598        -0.002061     -0.006204      0.020798
      1.29503    -11.34150      1.68491         0.006355      0.023446      0.003577
     -8.15455     -7.02264     -1.33986         0.014703     -0.011220     -0.014538
      1.09481     -7.02292     -1.00933        -0.013712     -0.010593      0.017348
     -4.81058     -9.08487      1.02709        -0.002906     -0.010192     -0.020723
      5.76573    -11.34141      0.66241        -0.006002      0.020954      0.003155
     -2.29088     -5.80842      8.03975         0.014426      0.002855      0.008256
     -0.79614     -5.49012      9.69911         0.007645      0.009474      0.000148
     -7.13198     -3.58732      6.87985         0.017814      0.003339     -0.000388
     -5.02793     -2.79201      6.70694         0.001624     -0.000810     -0.005870
    -11.16472     -4.32854      3.28600         0.014145     -0.001490      0.004365
     -9.23514     -5.44251      3.63789         0.006165     -0.006184      0.006177
    -10.31156     -4.32729      6.27259        -0.015546     -0.006865     -0.005213
      1.88049     -5.44249     10.61744         0.002016     -0.004778     -0.003372
     -5.06440     -5.80776      6.21499        -0.013852      0.000240     -0.007129
     -6.55931     -5.48901      4.55613        -0.004789      0.006097     -0.005028
     -0.22208     -3.58720      7.37639        -0.015603     -0.000226     -0.001693
     -2.32582     -2.79124      7.54833        -0.011279     -0.007134      0.004199
     -4.91655     -7.91569     -2.08645        -0.014007     -0.002849     -0.007775
     -6.41125     -8.23396     -3.74586        -0.006596     -0.009260      0.000424
     -0.07541    -10.13679     -0.92657        -0.017087     -0.003073      0.000423
     -2.17944    -10.93205     -0.75366        -0.001543      0.000258      0.006062
      3.95737     -9.39554      2.66727        -0.014642      0.002208     -0.004297
      2.02779     -8.28156      2.31539        -0.006387      0.006409     -0.006418
      3.10419     -9.39674     -0.31935         0.015571      0.006466      0.005219
     -9.08783     -8.28158     -4.66416        -0.003802      0.004528      0.001921
     -2.14296     -7.91628     -0.26172         0.013979     -0.000463      0.007097
     -0.64804     -8.23508      1.39714         0.004791     -0.006120      0.004838
     -6.98532    -10.13690     -1.42306         0.017171     -0.001890      0.000911
     -4.88155    -10.93286     -1.59505         0.011769      0.007195     -0.004178
 -----------------------------------------------------------------------------------
    total drift:                                0.000006     -0.000001      0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -817.56882539 eV

  energy  without entropy=     -817.56882539  energy(sigma->0) =     -817.56882539
 


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


    POTLOK:  cpu time    0.5600: real time    0.5605


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


 stress matrix after NEB project (eV)
     -1.15536      0.06311     -0.32662
      0.06311     -0.36831      0.05945
     -0.32662      0.05945     -0.45226
  FORCES: max atom, RMS     0.026792    0.018078
  FORCE total and by dimension    0.187874    0.023671
  Stress total and by dimension    1.379648    1.155357
 writing wavefunctions
     LOOP+:  cpu time  165.9894: real time  166.4670
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.200   6.180   4.941  11.321
  2        0.200   6.180   4.941  11.321
  3        0.200   6.180   4.941  11.321
  4        0.200   6.180   4.941  11.321
  5        0.200   6.180   4.941  11.321
  6        0.200   6.180   4.941  11.321
  7        0.254   6.214   4.944  11.413
  8        0.254   6.214   4.944  11.413
  9        0.254   6.214   4.944  11.413
 10        0.254   6.214   4.944  11.413
 11        0.254   6.214   4.944  11.413
 12        0.254   6.214   4.944  11.413
 13        0.640   0.047   0.000   0.687
 14        0.639   0.047   0.000   0.687
 15        0.639   0.047   0.000   0.686
 16        0.640   0.047   0.000   0.687
 17        0.639   0.047   0.000   0.686
 18        0.640   0.047   0.000   0.687
 19        0.640   0.047   0.000   0.687
 20        0.639   0.047   0.000   0.687
 21        0.639   0.047   0.000   0.686
 22        0.640   0.047   0.000   0.687
 23        0.639   0.047   0.000   0.686
 24        0.640   0.047   0.000   0.687
 25        0.864   1.773   0.000   2.638
 26        0.865   1.695   0.000   2.560
 27        0.873   1.766   0.000   2.639
 28        0.853   1.707   0.000   2.560
 29        0.864   1.773   0.000   2.637
 30        0.865   1.695   0.000   2.560
 31        0.873   1.766   0.000   2.638
 32        0.853   1.707   0.000   2.560
 33        0.864   1.773   0.000   2.637
 34        0.865   1.695   0.000   2.560
 35        0.873   1.766   0.000   2.638
 36        0.853   1.707   0.000   2.560
 37        0.864   1.773   0.000   2.637
 38        0.865   1.695   0.000   2.560
 39        0.873   1.766   0.000   2.639
 40        0.853   1.707   0.000   2.560
 41        0.864   1.773   0.000   2.637
 42        0.865   1.695   0.000   2.560
 43        0.873   1.766   0.000   2.638
 44        0.853   1.707   0.000   2.560
 45        0.864   1.773   0.000   2.637
 46        0.865   1.695   0.000   2.560
 47        0.873   1.766   0.000   2.639
 48        0.853   1.707   0.000   2.560
 49        0.864   1.773   0.000   2.637
 50        0.865   1.695   0.000   2.560
 51        0.873   1.766   0.000   2.639
 52        0.853   1.707   0.000   2.560
 53        0.864   1.773   0.000   2.637
 54        0.865   1.695   0.000   2.560
 55        0.873   1.766   0.000   2.638
 56        0.853   1.707   0.000   2.560
 57        0.864   1.773   0.000   2.637
 58        0.865   1.695   0.000   2.560
 59        0.873   1.766   0.000   2.638
 60        0.853   1.707   0.000   2.560
 61        0.864   1.773   0.000   2.637
 62        0.865   1.695   0.000   2.560
 63        0.873   1.766   0.000   2.639
 64        0.853   1.707   0.000   2.560
 65        0.864   1.773   0.000   2.637
 66        0.865   1.695   0.000   2.560
 67        0.873   1.766   0.000   2.638
 68        0.853   1.707   0.000   2.560
 69        0.864   1.773   0.000   2.637
 70        0.865   1.695   0.000   2.560
 71        0.873   1.766   0.000   2.639
 72        0.853   1.707   0.000   2.560
 73        1.326   2.425   0.000   3.751
 74        1.326   2.425   0.000   3.751
 75        1.326   2.425   0.000   3.751
 76        1.326   2.425   0.000   3.751
 77        1.326   2.425   0.000   3.751
 78        1.326   2.425   0.000   3.751
 79        1.326   2.425   0.000   3.751
 80        1.326   2.425   0.000   3.751
 81        1.326   2.425   0.000   3.751
 82        1.326   2.425   0.000   3.751
 83        1.326   2.425   0.000   3.751
 84        1.326   2.425   0.000   3.751
 85        1.567   3.568   0.000   5.136
 86        1.576   3.573   0.000   5.150
 87        1.567   3.568   0.000   5.136
 88        1.576   3.573   0.000   5.150
 89        1.567   3.568   0.000   5.136
 90        1.576   3.573   0.000   5.150
 91        1.567   3.568   0.000   5.136
 92        1.576   3.573   0.000   5.149
 93        1.567   3.568   0.000   5.136
 94        1.576   3.573   0.000   5.150
 95        1.567   3.568   0.000   5.136
 96        1.576   3.573   0.000   5.150
 97        1.567   3.568   0.000   5.136
 98        1.576   3.573   0.000   5.149
 99        1.567   3.568   0.000   5.136
100        1.576   3.573   0.000   5.150
101        1.567   3.568   0.000   5.136
102        1.576   3.573   0.000   5.150
103        1.567   3.568   0.000   5.136
104        1.576   3.573   0.000   5.149
105        1.567   3.568   0.000   5.136
106        1.576   3.573   0.000   5.150
107        1.567   3.568   0.000   5.136
108        1.576   3.573   0.000   5.150
------------------------------------------------
tot      105.491 273.017  59.312 437.820
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.026   4.284   4.333
  2        0.023   0.026   4.284   4.333
  3        0.023   0.026   4.284   4.333
  4        0.023   0.026   4.284   4.333
  5        0.023   0.026   4.284   4.333
  6        0.023   0.026   4.284   4.333
  7       -0.042  -0.051  -4.136  -4.229
  8       -0.042  -0.051  -4.135  -4.229
  9       -0.042  -0.051  -4.135  -4.229
 10       -0.042  -0.051  -4.135  -4.229
 11       -0.042  -0.051  -4.135  -4.229
 12       -0.042  -0.051  -4.135  -4.229
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.003   0.000  -0.003
 26        0.002   0.013   0.000   0.014
 27        0.000  -0.002   0.000  -0.002
 28       -0.002  -0.006   0.000  -0.008
 29        0.000  -0.003   0.000  -0.003
 30        0.002   0.013   0.000   0.014
 31        0.000  -0.002   0.000  -0.002
 32       -0.002  -0.006   0.000  -0.008
 33        0.000  -0.003   0.000  -0.003
 34        0.002   0.013   0.000   0.014
 35        0.000  -0.002   0.000  -0.002
 36       -0.002  -0.006   0.000  -0.008
 37        0.000  -0.003   0.000  -0.003
 38        0.002   0.013   0.000   0.014
 39        0.000  -0.002   0.000  -0.002
 40       -0.002  -0.006   0.000  -0.008
 41        0.000  -0.003   0.000  -0.003
 42        0.002   0.013   0.000   0.014
 43        0.000  -0.002   0.000  -0.002
 44       -0.002  -0.006   0.000  -0.008
 45        0.000  -0.003   0.000  -0.003
 46        0.002   0.013   0.000   0.014
 47        0.000  -0.002   0.000  -0.002
 48       -0.002  -0.006   0.000  -0.008
 49        0.000  -0.003   0.000  -0.003
 50        0.002   0.013   0.000   0.014
 51        0.000  -0.002   0.000  -0.002
 52       -0.002  -0.006   0.000  -0.008
 53        0.000  -0.003   0.000  -0.003
 54        0.002   0.013   0.000   0.014
 55        0.000  -0.002   0.000  -0.002
 56       -0.002  -0.006   0.000  -0.008
 57        0.000  -0.003   0.000  -0.003
 58        0.002   0.013   0.000   0.014
 59        0.000  -0.002   0.000  -0.002
 60       -0.002  -0.006   0.000  -0.008
 61        0.000  -0.003   0.000  -0.003
 62        0.002   0.013   0.000   0.014
 63        0.000  -0.002   0.000  -0.002
 64       -0.002  -0.006   0.000  -0.008
 65        0.000  -0.003   0.000  -0.003
 66        0.002   0.013   0.000   0.014
 67        0.000  -0.002   0.000  -0.002
 68       -0.002  -0.006   0.000  -0.008
 69        0.000  -0.003   0.000  -0.003
 70        0.002   0.013   0.000   0.014
 71        0.000  -0.002   0.000  -0.002
 72       -0.002  -0.006   0.000  -0.008
 73        0.002   0.005   0.000   0.007
 74        0.002   0.005   0.000   0.007
 75        0.002   0.005   0.000   0.007
 76        0.002   0.005   0.000   0.007
 77        0.002   0.005   0.000   0.007
 78        0.002   0.005   0.000   0.007
 79        0.002   0.005   0.000   0.007
 80        0.002   0.005   0.000   0.007
 81        0.002   0.005   0.000   0.007
 82        0.002   0.005   0.000   0.007
 83        0.002   0.005   0.000   0.007
 84        0.002   0.005   0.000   0.007
 85        0.001  -0.015   0.000  -0.014
 86        0.005   0.026   0.000   0.032
 87        0.001  -0.015   0.000  -0.014
 88        0.005   0.026   0.000   0.032
 89        0.001  -0.015   0.000  -0.014
 90        0.005   0.026   0.000   0.032
 91        0.001  -0.015   0.000  -0.014
 92        0.005   0.026   0.000   0.032
 93        0.001  -0.015   0.000  -0.014
 94        0.005   0.026   0.000   0.032
 95        0.001  -0.015   0.000  -0.014
 96        0.005   0.026   0.000   0.032
 97        0.001  -0.015   0.000  -0.014
 98        0.005   0.026   0.000   0.032
 99        0.001  -0.015   0.000  -0.014
100        0.005   0.026   0.000   0.032
101        0.001  -0.015   0.000  -0.014
102        0.005   0.026   0.000   0.032
103        0.001  -0.015   0.000  -0.014
104        0.005   0.026   0.000   0.032
105        0.001  -0.015   0.000  -0.014
106        0.005   0.026   0.000   0.032
107        0.001  -0.015   0.000  -0.014
108        0.005   0.026   0.000   0.032
------------------------------------------------
tot       -0.019   0.071   0.892   0.944
 

 total amount of memory used by VASP on root node   236505. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40273. kBytes
   fftplans  :      11711. kBytes
   grid      :      35235. kBytes
   one-center:        342. kBytes
   wavefun   :     118944. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      270.447
                            User time (sec):      267.437
                          System time (sec):        3.009
                         Elapsed time (sec):      273.211
  
                   Maximum memory used (kb):      439832.
                   Average memory used (kb):           0.
  
                          Minor page faults:       104437
                          Major page faults:            9
                 Voluntary context switches:         6778
