 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.08  00:17:13
 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 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 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 O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mn  H  C  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  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.244  0.264  0.089-  92 2.06  86 2.08  82 2.11  90 2.12  78 2.19   6 3.01   3 3.04
   2  0.258  0.736  0.910-  93 2.04  91 2.07  87 2.08  83 2.10  79 2.20   5 3.05   4 3.13
   3  0.111  0.327  0.234-  94 2.06  88 2.07  92 2.10  78 2.11  98 2.19  12 3.01   1 3.04
   4  0.393  0.683  0.758- 114 1.63  89 1.97  95 2.02  93 2.03  79 2.22  99 2.22  11 3.12   2 3.13

   5  0.051  0.592  0.828-  91 2.04 103 2.07  81 2.09 113 2.09  83 2.24  10 3.03   2 3.05
   6  0.447  0.408  0.174-  90 2.06 102 2.07  80 2.11 112 2.12  82 2.18   1 3.01   9 3.04
   7  0.743  0.264  0.092- 110 2.06 104 2.07 108 2.10 100 2.11  96 2.19   9 3.03  12 3.05
   8  0.756  0.736  0.909- 111 2.05 105 2.06 101 2.10 109 2.11  97 2.20  10 3.03  11 3.04
   9  0.611  0.326  0.237- 112 2.07 106 2.08  96 2.10 110 2.11  80 2.20   7 3.03   6 3.04
  10  0.887  0.672  0.764- 113 2.07 107 2.08 111 2.10  97 2.10  81 2.21   8 3.03   5 3.03
  11  0.551  0.590  0.827-  85 2.04 109 2.07  99 2.09  95 2.13 101 2.15   8 3.04   4 3.12
  12  0.949  0.410  0.173- 108 2.06  84 2.08  98 2.10  94 2.11 100 2.20   3 3.01   7 3.05
  13  0.097  0.554  0.031-  41 1.09
  14  0.403  0.446  0.963-  42 1.09
  15  0.180  0.021  0.053-  43 1.09
  16  0.318  0.976  0.941-  44 1.09
  17  0.173  0.530  0.480-  45 1.09
  18  0.326  0.468  0.521-  46 1.09
  19  0.595  0.553  0.033-  65 1.09
  20  0.902  0.446  0.968-  66 1.09
  21  0.679  0.019  0.051-  67 1.09
  22  0.819  0.978  0.946-  68 1.09
  23  0.667  0.533  0.483-  69 1.09
  24  0.832  0.469  0.522-  70 1.09
  25  0.582  0.840  0.724-  77 1.10
  26  0.633  0.919  0.678-  77 1.10
  27  0.705  0.845  0.706-  77 1.10
  28  0.681  0.952  0.807-  77 1.10
  29  0.196  0.469  0.053-  41 1.40  35 1.43  47 1.48
  30  0.304  0.532  0.942-  42 1.40  36 1.43  48 1.49
  31  0.460  0.084  0.029-  44 1.41  61 1.43  49 1.48
  32  0.038  0.914  0.968-  43 1.40  62 1.43  50 1.48
  33  0.085  0.552  0.588-  45 1.40  64 1.44  52 1.48
  34  0.415  0.446  0.415-  46 1.40  63 1.43  51 1.48
  35  0.285  0.437  0.034-  90 1.35  42 1.40  29 1.43
  36  0.216  0.563  0.962-  91 1.35  41 1.40  30 1.43
  37  0.065  0.099  0.062-  92 1.35  43 1.40  55 1.43
  38  0.433  0.898  0.932-  93 1.36  44 1.40  56 1.43
  39  0.018  0.465  0.402-  94 1.35  45 1.40  58 1.43
  40  0.479  0.538  0.601-  95 1.36  46 1.40  57 1.43
  41  0.165  0.531  0.016-  13 1.09  36 1.40  29 1.40
  42  0.336  0.470  0.979-  14 1.09  35 1.40  30 1.40
  43  0.101  0.012  0.029-  15 1.09  37 1.40  32 1.40
  44  0.398  0.985  0.965-  16 1.09  38 1.40  31 1.41
  45  0.098  0.516  0.489-  17 1.09  39 1.40  33 1.40
  46  0.401  0.483  0.513-  18 1.09  40 1.40  34 1.40
  47  0.135  0.440  0.110-  84 1.28  78 1.29  29 1.48
  48  0.365  0.560  0.883-  85 1.28  79 1.29  30 1.49
  49  0.413  0.170  0.059-  86 1.27  80 1.30  31 1.48
  50  0.085  0.828  0.940-  87 1.27  81 1.29  32 1.48
  51  0.326  0.388  0.328-  88 1.27  82 1.29  34 1.48
  52  0.174  0.608  0.676-  83 1.28  89 1.29  33 1.48
  53  0.694  0.468  0.055-  65 1.40  59 1.43  71 1.48
  54  0.803  0.531  0.946-  66 1.40  60 1.43  72 1.48
  55  0.961  0.086  0.031-  68 1.40  37 1.43  73 1.48
  56  0.538  0.912  0.964-  67 1.40  38 1.43  74 1.48
  57  0.577  0.556  0.588-  69 1.40  40 1.43  76 1.48
  58  0.920  0.447  0.415-  70 1.40  39 1.43  75 1.48
  59  0.783  0.436  0.037- 108 1.35  66 1.40  53 1.43
  60  0.715  0.563  0.965- 109 1.35  65 1.40  54 1.43
  61  0.564  0.097  0.061- 110 1.35  67 1.40  31 1.43
  62  0.934  0.900  0.936- 111 1.35  68 1.40  32 1.43
  63  0.514  0.464  0.402- 112 1.35  69 1.40  34 1.43
  64  0.986  0.536  0.601- 113 1.35  70 1.40  33 1.44
  65  0.663  0.530  0.019-  19 1.09  60 1.40  53 1.40
  66  0.835  0.469  0.982-  20 1.09  59 1.40  54 1.40
  67  0.600  0.010  0.027-  21 1.09  56 1.40  61 1.40
  68  0.898  0.988  0.969-  22 1.09  62 1.40  55 1.40
  69  0.592  0.519  0.490-  23 1.09  63 1.40  57 1.40
  70  0.907  0.483  0.513-  24 1.09  64 1.40  58 1.40
  71  0.633  0.439  0.113- 102 1.27  96 1.29  53 1.48
  72  0.864  0.560  0.889- 103 1.28  97 1.29  54 1.48
  73  0.914  0.172  0.060- 104 1.27  98 1.29  55 1.48
  74  0.584  0.826  0.938- 105 1.27  99 1.29  56 1.48
  75  0.830  0.390  0.329- 106 1.28 100 1.29  58 1.48
  76  0.668  0.613  0.674- 107 1.27 101 1.29  57 1.48
  77  0.650  0.889  0.729-  26 1.10  27 1.10  25 1.10  28 1.10
  78  0.162  0.381  0.142-  47 1.29   3 2.11   1 2.19
  79  0.339  0.618  0.850-  48 1.29   2 2.20   4 2.22
  80  0.469  0.261  0.120-  49 1.30   6 2.11   9 2.20
  81  0.028  0.737  0.884-  50 1.29   5 2.09  10 2.21
  82  0.338  0.357  0.237-  51 1.29   1 2.11   6 2.18
  83  0.160  0.652  0.765-  52 1.28   2 2.10   5 2.24
  84  0.057  0.472  0.126-  47 1.28  12 2.08
  85  0.441  0.526  0.868-  48 1.28  11 2.04
  86  0.320  0.154  0.026-  49 1.27   1 2.08
  87  0.179  0.844  0.972-  50 1.27   2 2.08
  88  0.241  0.371  0.344-  51 1.27   3 2.07
  89  0.261  0.613  0.661-  52 1.29   4 1.97
  90  0.321  0.377  0.065-  35 1.35   6 2.06   1 2.12
  91  0.180  0.624  0.931-  36 1.35   5 2.04   2 2.07
  92  0.132  0.191  0.122-  37 1.35   1 2.06   3 2.10
  93  0.367  0.805  0.874-  38 1.36   4 2.03   2 2.04
  94  0.038  0.435  0.310-  39 1.35   3 2.06  12 2.11
  95  0.456  0.567  0.691-  40 1.36   4 2.02  11 2.13
  96  0.660  0.380  0.145-  71 1.29   9 2.10   7 2.19
  97  0.836  0.617  0.854-  72 1.29  10 2.10   8 2.20
  98  0.970  0.263  0.117-  73 1.29  12 2.10   3 2.19
  99  0.526  0.735  0.884-  74 1.29  11 2.09   4 2.22
 100  0.841  0.356  0.238-  75 1.29   7 2.11  12 2.20
 101  0.657  0.644  0.765-  76 1.29   8 2.10  11 2.15
 102  0.556  0.472  0.129-  71 1.27   6 2.07
 103  0.942  0.528  0.874-  72 1.28   5 2.07
 104  0.820  0.155  0.029-  73 1.27   7 2.07
 105  0.677  0.842  0.971-  74 1.27   8 2.06
 106  0.745  0.374  0.346-  75 1.28   9 2.08
 107  0.753  0.629  0.658-  76 1.27  10 2.08
 108  0.819  0.376  0.068-  59 1.35  12 2.06   7 2.10
 109  0.679  0.624  0.934-  60 1.35  11 2.07   8 2.11
 110  0.630  0.189  0.123-  61 1.35   7 2.06   9 2.11
 111  0.868  0.809  0.876-  62 1.35   8 2.05  10 2.10
 112  0.535  0.431  0.311-  63 1.35   9 2.07   6 2.12
 113  0.965  0.567  0.692-  64 1.35  10 2.07   5 2.09
 114  0.445  0.747  0.711-   4 1.63
 

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
  0.017739  0.019188  0.033244      2.000000
 -0.017739  0.013711  0.023744      2.000000
  0.017739 -0.013711  0.014255      2.000000
 -0.017739 -0.019188  0.004754      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    360
   number of dos      NEDOS =    301   number of ions     NIONS =    114
   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=  16940
   dimension x,y,z NGX =   108 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   216 NGYF=  240 NGZF=  240
   support grid    NGXF=   216 NGYF=  240 NGZF=  240
   ions per type =              12  16  49  37
 NGX,Y,Z   is equivalent  to a cutoff of  12.74, 12.97, 12.98 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.48, 25.95, 25.95 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   105 NGY =  114 NGZ =  114
 SYSTEM =  unknown system                          
 POSCAR =  Mn  H  C  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.  26.20 28.59 28.59*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
 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=  -0.454E-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 16.00
  Ionic Valenz
   ZVAL   =  13.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     590.0000    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 =  0.69E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.72       166.84
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.972051  1.836910 12.855912  0.944883
  Thomas-Fermi vector in A             =   2.102318
 
 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           65
 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 :     2818.44
      direct lattice vectors                 reciprocal lattice vectors
    14.093500000  0.000000000  0.000000000     0.070954695  0.010952921  0.019000679
    -2.346022830 15.197894107  0.000000000     0.000000000  0.065798590  0.037978636
    -2.351261773 -7.595039543 13.158526453     0.000000000  0.000000000  0.075996351

  length of vectors
    14.093500000 15.377900000 15.374000000     0.074266823  0.075972569  0.075996351


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2818.44
      direct lattice vectors                 reciprocal lattice vectors
    14.093500000  0.000000000  0.000000000     0.070954695  0.010952921  0.019000679
    -2.346022830 15.197894107  0.000000000     0.000000000  0.065798590  0.037978636
    -2.351261773 -7.595039543 13.158526453     0.000000000  0.000000000  0.075996351

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01773867  0.01918788  0.03324392       0.250
  -0.01773867  0.01371142  0.02374358       0.250
   0.01773867 -0.01371142  0.01425460       0.250
  -0.01773867 -0.01918788  0.00475426       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) 
   0.24368450  0.26427122  0.08929723
   0.25757752  0.73604400  0.91031242
   0.11063460  0.32680240  0.23423291
   0.39266995  0.68281167  0.75835543
   0.05092764  0.59173128  0.82842483
   0.44718653  0.40825755  0.17403924
   0.74275227  0.26381833  0.09179979
   0.75612528  0.73568870  0.90929862
   0.61101007  0.32555722  0.23683275
   0.88722040  0.67238158  0.76372533
   0.55075331  0.59019947  0.82653936
   0.94883273  0.40988485  0.17319416
   0.09724357  0.55432391  0.03135153
   0.40342147  0.44597359  0.96343007
   0.18012525  0.02096469  0.05258948
   0.31819769  0.97631306  0.94076567
   0.17267971  0.52969638  0.47981968
   0.32591950  0.46835161  0.52090027
   0.59498961  0.55318117  0.03328868
   0.90226261  0.44573217  0.96765926
   0.67905244  0.01891782  0.05077012
   0.81891286  0.97849376  0.94551773
   0.66713813  0.53314446  0.48252059
   0.83233391  0.46937146  0.52249467
   0.58190196  0.83975528  0.72380293
   0.63279005  0.91941829  0.67816788
   0.70500236  0.84475030  0.70553493
   0.68071218  0.95185075  0.80704477
   0.19618239  0.46862447  0.05264951
   0.30441651  0.53177153  0.94192234
   0.45964555  0.08377324  0.02851687
   0.03833506  0.91376575  0.96791005
   0.08509139  0.55214682  0.58787434
   0.41534971  0.44597824  0.41470753
   0.28499655  0.43710778  0.03383890
   0.21616216  0.56331474  0.96167607
   0.06540457  0.09944937  0.06223417
   0.43328851  0.89803353  0.93180798
   0.01828477  0.46450335  0.40178891
   0.47895868  0.53820481  0.60112126
   0.16472603  0.53053073  0.01626322
   0.33609598  0.46999413  0.97870077
   0.10066380  0.01211596  0.02923580
   0.39755063  0.98504725  0.96474860
   0.09775792  0.51611749  0.48922575
   0.40113151  0.48323290  0.51276790
   0.13489253  0.43991917  0.10984209
   0.36480492  0.55998795  0.88301681
   0.41307841  0.16996679  0.05874062
   0.08500386  0.82792080  0.94037201
   0.32644252  0.38835913  0.32819328
   0.17385457  0.60828030  0.67561592
   0.69402448  0.46763319  0.05491344
   0.80329968  0.53133490  0.94610062
   0.96066453  0.08592801  0.03095635
   0.53763982  0.91193736  0.96417635
   0.57741973  0.55648585  0.58838047
   0.92012416  0.44689745  0.41502747
   0.78291160  0.43611627  0.03662112
   0.71467486  0.56333106  0.96475544
   0.56421006  0.09747760  0.06099695
   0.93366133  0.90023559  0.93626441
   0.51363936  0.46386528  0.40210657
   0.98640363  0.53612940  0.60092747
   0.66268202  0.52967223  0.01861379
   0.83461475  0.46927957  0.98239267
   0.59967386  0.01005392  0.02671196
   0.89834125  0.98751247  0.96927342
   0.59166092  0.51896662  0.49040294
   0.90741860  0.48323649  0.51348607
   0.63329623  0.43918400  0.11251184
   0.86415883  0.55958963  0.88854098
   0.91377921  0.17168373  0.05980761
   0.58379795  0.82588761  0.93816660
   0.82992442  0.38966721  0.32917288
   0.66767175  0.61282058  0.67378745
   0.65015866  0.88881633  0.72873965
   0.16196618  0.38141569  0.14247264
   0.33919957  0.61845776  0.84968557
   0.46924022  0.26089465  0.11974517
   0.02766775  0.73701101  0.88421071
   0.33782629  0.35749820  0.23736016
   0.15952863  0.65187695  0.76492912
   0.05744394  0.47190073  0.12565009
   0.44128451  0.52580309  0.86781374
   0.31993917  0.15431754  0.02570121
   0.17850065  0.84410114  0.97156699
   0.24111166  0.37051664  0.34350351
   0.26135823  0.61259242  0.66071608
   0.32123240  0.37701997  0.06528467
   0.18009284  0.62395504  0.93094087
   0.13151727  0.19090491  0.12197338
   0.36740230  0.80524675  0.87375513
   0.03810807  0.43478074  0.31024219
   0.45595283  0.56679362  0.69144596
   0.66046865  0.38047026  0.14488096
   0.83604208  0.61659837  0.85431374
   0.97038116  0.26287654  0.11739764
   0.52645560  0.73511651  0.88438550
   0.84069293  0.35578032  0.23794762
   0.65701442  0.64374872  0.76467605
   0.55632516  0.47176855  0.12918544
   0.94212305  0.52831965  0.87369737
   0.82020333  0.15530626  0.02879882
   0.67716899  0.84242296  0.97065656
   0.74464544  0.37443941  0.34567700
   0.75291442  0.62871745  0.65760175
   0.81925364  0.37624211  0.06819685
   0.67915986  0.62415911  0.93434854
   0.63023700  0.18870361  0.12279034
   0.86758391  0.80864709  0.87621437
   0.53498510  0.43106404  0.31104851
   0.96482159  0.56746088  0.69192930
   0.44525429  0.74714937  0.71129545
 
 position of ions in cartesian coordinates  (Angst):
   2.60442000  3.33815000  1.17502000
  -0.23699000  4.27246000 11.97837000
   0.24180000  3.18770000  3.08216000
   2.14911000  4.61756000  9.97884000
  -2.61831000  2.70115000 10.90085000
   4.93543000  4.88282000  2.29010000
   9.63321000  3.31226000  1.20795000
   6.79251000  4.27476000 11.96503000
   7.29065000  3.14903000  3.11637000
   9.13090000  4.41826000 10.04950000
   4.43401000  2.69219000 10.87604000
  12.00355000  4.91397000  2.27898000
  -0.00367000  8.18644000  0.41254000
   2.37408000 -0.53943000 12.67732000
   2.36576000 -0.08080000  0.69200000
  -0.01792000  7.69275000 12.37909000
   0.06280000  4.40602000  6.31372000
   2.26981000  3.16170000  6.85428000
   7.00944000  8.15436000  0.43803000
   9.39512000 -0.57522000 12.73297000
   9.40647000 -0.09809000  0.66806000
   7.02262000  7.68980000 12.44162000
   7.01701000  4.43791000  6.34926000
   9.40082000  3.16509000  6.87526000
   4.52910000  7.26520000  9.52418000
   5.16670000  8.82251000  8.92369000
   6.29525000  7.47986000  9.28380000
   5.46298000  8.33659000 10.61952000
   1.54170000  6.72223000  0.69279000
   0.82804000  0.92787000 12.39431000
   6.21443000  1.05659000  0.37524000
  -3.87925000  6.53600000 12.73627000
  -1.47836000  3.92654000  7.73556000
   3.83237000  3.62821000  5.45694000
   2.91157000  6.38611000  0.44527000
  -0.53622000  1.25723000 12.65424000
   0.54214000  1.03875000  0.81891000
   1.80882000  6.57110000 12.26122000
  -1.77675000  4.00787000  5.28695000
   4.07417000  3.61404000  7.90987000
   1.03869000  7.93943000  0.21400000
   1.33297000 -0.29035000 12.87826000
   1.32154000 -0.03791000  0.38470000
   1.02356000  7.64334000 12.69467000
  -0.98337000  4.12821000  6.43749000
   3.31402000  3.44963000  6.74727000
   0.61078000  5.85159000  1.44536000
   1.75143000  1.80409000 11.61920000
   5.28486000  2.13700000  0.77294000
  -2.95538000  5.44049000 12.37391000
   2.91795000  3.40960000  4.31854000
  -0.56537000  4.11325000  8.89011000
   8.55504000  6.68997000  0.72258000
   7.85025000  0.88950000 12.44929000
  13.26475000  1.07081000  0.40734000
   3.17077000  6.53657000 12.68714000
   5.44890000  3.98864000  7.74222000
  10.94350000  3.63975000  5.46115000
   9.92472000  6.34991000  0.48188000
   6.48229000  1.23409000 12.69476000
   7.57959000  1.01818000  0.80263000
   8.84518000  6.57072000 12.31986000
   5.20528000  3.99576000  5.29113000
  11.23117000  3.58397000  7.90732000
   8.05312000  7.90853000  0.24493000
   8.35184000 -0.32925000 12.92684000
   8.36511000 -0.05008000  0.35149000
   8.06503000  7.64644000 12.75421000
   5.96800000  4.16257000  6.45298000
  10.44768000  3.44423000  6.75672000
   7.63048000  5.82014000  1.48049000
   8.77702000  1.75608000 11.69189000
  12.33495000  2.15499000  0.78698000
   4.08433000  5.42634000 12.34489000
  10.00840000  3.42204000  4.33143000
   6.38789000  4.19614000  8.86605000
   5.36437000  7.97333000  9.58914000
   1.05287000  4.71463000  1.87473000
   1.33176000  2.94586000 11.18061000
   5.71962000  3.05558000  1.57567000
  -3.41812000  4.48540000 11.63491000
   3.36436000  3.63046000  3.12331000
  -1.07955000  4.09749000 10.06534000
  -0.59294000  6.21758000  1.65337000
   2.94524000  1.40002000 11.41915000
   4.08660000  2.15010000  0.33819000
  -1.74899000  5.44947000 12.78439000
   1.72120000  3.02215000  4.52000000
   0.69278000  4.29195000  8.69405000
   3.48929000  5.23407000  0.85905000
  -1.11456000  2.41227000 12.24981000
   1.11888000  1.97496000  1.60499000
   1.23443000  5.60185000 11.49733000
  -1.21239000  4.25145000  4.08233000
   3.47049000  3.36251000  9.09841000
   8.07507000  4.68197000  1.90642000
   8.32749000  2.88245000 11.24151000
  12.78332000  3.10353000  1.54478000
   3.61558000  4.45528000 11.63721000
  10.45416000  3.59989000  3.13104000
   5.95143000  3.97588000 10.06201000
   6.43004000  6.18872000  1.69989000
   9.98407000  1.39358000 11.49657000
  11.12747000  2.14160000  0.37895000
   5.28507000  5.43088000 12.77241000
   8.80344000  3.06526000  4.54860000
   7.59002000  4.56067000  8.65307000
  10.50313000  5.20013000  0.89737000
   5.91055000  2.38949000 12.29465000
   8.15083000  1.93530000  1.61574000
   8.26998000  5.63485000 11.52969000
   5.79717000  4.18884000  4.09294000
  10.63953000  3.36898000  9.10477000
   2.84992000  5.95278000  9.35960000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:   75877
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:   75870
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:   75915
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:   75914

 maximum and minimum number of plane-waves per node :      7612     7557

 maximum number of plane-waves:     75915
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   28   IZMAX=   28
   IXMIN=  -26   IYMIN=  -28   IZMIN=  -28

 NGX is ok and might be reduce to 106
 NGY is ok and might be reduce to 114
 NGZ is ok and might be reduce to 114

 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   207857. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      31331. kBytes
   fftplans  :      10154. kBytes
   grid      :      29418. kBytes
   one-center:        373. kBytes
   wavefun   :     106581. kBytes
 
     INWAV:  cpu time   14.2891: real time   14.3608
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 57   NGZ = 57
  (NGX  =216   NGY  =240   NGZ  =240)
  gives a total of 172197 points

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


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


 Maximum index for augmentation-charges         1092 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0056: real time    0.0056


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


    POTLOK:  cpu time    0.4734: real time    0.4739
    SETDIJ:  cpu time    0.0293: real time    0.0293
    TRIAL :  cpu time   18.7520: real time   18.8130
    CORREC:  cpu time    6.1366: real time    6.1566
    CHARGE:  cpu time    1.4022: real time    1.4070
    --------------------------------------------
      LOOP:  cpu time   26.8391: real time   26.9285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8708032E+03  (-0.1042639E-05)
 number of electron     590.0000030 magnetization      -1.9999998
 augmentation part      117.2544758 magnetization      -1.1918292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       631.20313928
  Ewald energy   TEWEN  =     33484.14994777
  -Hartree energ DENC   =    -75905.77411207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2603.30929403
  PAW double counting   =     61276.96593164   -62033.66913661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8637.44856083
  atomic energy  EATOM  =     47710.46027266
  ---------------------------------------------------
  free energy    TOTEN  =      -870.80322413 eV

  energy without entropy =     -870.80322413  energy(sigma->0) =     -870.80322413


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




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


    POTLOK:  cpu time    0.4625: real time    0.4631
    SETDIJ:  cpu time    0.0241: real time    0.0243
    TRIAL :  cpu time   18.5714: real time   18.6174
    CORREC:  cpu time    6.2113: real time    6.3026
    CHARGE:  cpu time    1.3975: real time    1.4024
    --------------------------------------------
      LOOP:  cpu time   26.6677: real time   26.8110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043445E-05  (-0.6927279E-06)
 number of electron     590.0000030 magnetization      -1.9999998
 augmentation part      117.2545129 magnetization      -1.1918544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       631.20313928
  Ewald energy   TEWEN  =     33484.14994777
  -Hartree energ DENC   =    -75905.75089572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2603.30913548
  PAW double counting   =     61276.95645362   -62033.65896865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8637.47230963
  atomic energy  EATOM  =     47710.46027266
  ---------------------------------------------------
  free energy    TOTEN  =      -870.80322517 eV

  energy without entropy =     -870.80322517  energy(sigma->0) =     -870.80322517


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




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


    POTLOK:  cpu time    0.4807: real time    0.4812
    SETDIJ:  cpu time    0.0239: real time    0.0239
    TRIAL :  cpu time   18.3918: real time   18.4288
    CORREC:  cpu time    6.2016: real time    6.2166
    CHARGE:  cpu time    1.4151: real time    1.4173
    --------------------------------------------
      LOOP:  cpu time   26.5148: real time   26.5696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6982373E-06  (-0.3106094E-06)
 number of electron     590.0000030 magnetization      -1.9999998
 augmentation part      117.2545151 magnetization      -1.1918807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       631.20313928
  Ewald energy   TEWEN  =     33484.14994777
  -Hartree energ DENC   =    -75905.75647726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2603.30925193
  PAW double counting   =     61276.96734499   -62033.67050457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8637.46620067
  atomic energy  EATOM  =     47710.46027266
  ---------------------------------------------------
  free energy    TOTEN  =      -870.80322587 eV

  energy without entropy =     -870.80322587  energy(sigma->0) =     -870.80322587


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


  average scaling for gradient   0.9879


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -75.9229       2 -75.8890       3 -75.9103       4 -77.2361       5 -75.9528
       6 -75.9919       7 -75.9445       8 -75.9167       9 -75.9643      10 -75.9520
      11 -75.8636      12 -75.9283      13 -39.2787      14 -39.2353      15 -39.2547
      16 -39.2898      17 -39.3200      18 -39.2156      19 -39.2682      20 -39.2668
      21 -39.2710      22 -39.2246      23 -39.2649      24 -39.3129      25 -37.7987
      26 -38.0601      27 -38.0810      28 -38.0929      29 -56.5284      30 -56.5415
      31 -56.5501      32 -56.5177      33 -56.6545      34 -56.5246      35 -57.5218
      36 -57.5148      37 -57.5052      38 -57.5422      39 -57.5625      40 -57.4839
      41 -56.0696      42 -56.0616      43 -56.0495      44 -56.1244      45 -56.1367
      46 -56.0779      47 -59.2325      48 -59.1780      49 -59.2382      50 -59.2155
      51 -59.2442      52 -59.4055      53 -56.5478      54 -56.5291      55 -56.5193
      56 -56.5438      57 -56.5621      58 -56.5732      59 -57.5168      60 -57.5087
      61 -57.5591      62 -57.4989      63 -57.5671      64 -57.5847      65 -56.0684
      66 -56.0640      67 -56.0856      68 -56.0413      69 -56.0762      70 -56.1109
      71 -59.2642      72 -59.2406      73 -59.2323      74 -59.1915      75 -59.2563
      76 -59.2518      77 -54.3903      78 -78.1653      79 -78.0247      80 -78.1570
      81 -78.1440      82 -78.1929      83 -78.2502      84 -77.8206      85 -77.7646
      86 -77.8302      87 -77.8089      88 -77.8396      89 -78.2843      90 -77.6305
      91 -77.7525      92 -77.6377      93 -77.9464      94 -77.6637      95 -77.7663
      96 -78.2060      97 -78.1812      98 -78.1740      99 -78.1187     100 -78.1715
     101 -78.2242     102 -77.8630     103 -77.8428     104 -77.8305     105 -77.8196
     106 -77.8417     107 -77.8391     108 -77.6585     109 -77.6052     110 -77.6858
     111 -77.6516     112 -77.6974     113 -77.7271     114 -76.5852
 
 
 
 E-fermi :  -1.4310     XC(G=0):  -4.7290     alpha+bet : -3.7595


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.0411      1.00000
      2     -51.7843      1.00000
      3     -51.7489      1.00000
      4     -51.7334      1.00000
      5     -51.6912      1.00000
      6     -51.6901      1.00000
      7     -51.6645      1.00000
      8     -51.6621      1.00000
      9     -51.5503      1.00000
     10     -51.5119      1.00000
     11     -51.5052      1.00000
     12     -51.4794      1.00000
     13     -51.4738      1.00000
     14     -51.4721      1.00000
     15     -51.4481      1.00000
     16     -51.4360      1.00000
     17     -51.4069      1.00000
     18     -51.3995      1.00000
     19     -46.9808      1.00000
     20     -46.9682      1.00000
     21     -46.9482      1.00000
     22     -46.9467      1.00000
     23     -46.9141      1.00000
     24     -46.8765      1.00000
     25     -46.7962      1.00000
     26     -46.7842      1.00000
     27     -46.7597      1.00000
     28     -46.7545      1.00000
     29     -46.7185      1.00000
     30     -46.7172      1.00000
     31     -46.7153      1.00000
     32     -46.6928      1.00000
     33     -46.6886      1.00000
     34     -46.6799      1.00000
     35     -46.6653      1.00000
     36     -46.6378      1.00000
     37     -24.6705      1.00000
     38     -24.5506      1.00000
     39     -24.5377      1.00000
     40     -24.5199      1.00000
     41     -24.4821      1.00000
     42     -24.4771      1.00000
     43     -24.4391      1.00000
     44     -24.4354      1.00000
     45     -24.4250      1.00000
     46     -24.4191      1.00000
     47     -24.4164      1.00000
     48     -24.3007      1.00000
     49     -22.6942      1.00000
     50     -22.6726      1.00000
     51     -22.6161      1.00000
     52     -22.6115      1.00000
     53     -22.5978      1.00000
     54     -22.5838      1.00000
     55     -22.5656      1.00000
     56     -22.5500      1.00000
     57     -22.5308      1.00000
     58     -22.5180      1.00000
     59     -22.4998      1.00000
     60     -22.4874      1.00000
     61     -22.2773      1.00000
     62     -22.1137      1.00000
     63     -22.1039      1.00000
     64     -22.0924      1.00000
     65     -22.0867      1.00000
     66     -22.0809      1.00000
     67     -22.0704      1.00000
     68     -22.0651      1.00000
     69     -22.0526      1.00000
     70     -22.0473      1.00000
     71     -22.0336      1.00000
     72     -21.9543      1.00000
     73     -18.9394      1.00000
     74     -18.3601      1.00000
     75     -18.3527      1.00000
     76     -18.3314      1.00000
     77     -18.3250      1.00000
     78     -18.3131      1.00000
     79     -18.3057      1.00000
     80     -16.5365      1.00000
     81     -16.5018      1.00000
     82     -16.4888      1.00000
     83     -16.4823      1.00000
     84     -16.4734      1.00000
     85     -16.4510      1.00000
     86     -15.1417      1.00000
     87     -15.1155      1.00000
     88     -15.0881      1.00000
     89     -15.0798      1.00000
     90     -15.0474      1.00000
     91     -15.0405      1.00000
     92     -13.9846      1.00000
     93     -13.9455      1.00000
     94     -13.9274      1.00000
     95     -13.9231      1.00000
     96     -13.9101      1.00000
     97     -13.8634      1.00000
     98     -13.3780      1.00000
     99     -12.2443      1.00000
    100     -12.2050      1.00000
    101     -12.1730      1.00000
    102     -12.1666      1.00000
    103     -12.1501      1.00000
    104     -12.1351      1.00000
    105     -11.9180      1.00000
    106     -11.8726      1.00000
    107     -11.8600      1.00000
    108     -11.8354      1.00000
    109     -11.7918      1.00000
    110     -11.7511      1.00000
    111     -11.3620      1.00000
    112     -11.2489      1.00000
    113     -11.1801      1.00000
    114     -11.1593      1.00000
    115     -10.9952      1.00000
    116     -10.9469      1.00000
    117     -10.4374      1.00000
    118     -10.3817      1.00000
    119     -10.3698      1.00000
    120     -10.3278      1.00000
    121     -10.2442      1.00000
    122     -10.2280      1.00000
    123     -10.1393      1.00000
    124     -10.1047      1.00000
    125     -10.0265      1.00000
    126      -9.9767      1.00000
    127      -9.9622      1.00000
    128      -9.9109      1.00000
    129      -9.8072      1.00000
    130      -9.7225      1.00000
    131      -9.6996      1.00000
    132      -9.6751      1.00000
    133      -9.6438      1.00000
    134      -9.5864      1.00000
    135      -9.4435      1.00000
    136      -9.3705      1.00000
    137      -9.3365      1.00000
    138      -9.3186      1.00000
    139      -9.2875      1.00000
    140      -9.2247      1.00000
    141      -9.0741      1.00000
    142      -9.0594      1.00000
    143      -9.0399      1.00000
    144      -9.0109      1.00000
    145      -8.9893      1.00000
    146      -8.9453      1.00000
    147      -8.8610      1.00000
    148      -8.7985      1.00000
    149      -8.7595      1.00000
    150      -8.7456      1.00000
    151      -8.7209      1.00000
    152      -8.6989      1.00000
    153      -8.6510      1.00000
    154      -8.6380      1.00000
    155      -8.6197      1.00000
    156      -8.5972      1.00000
    157      -8.5683      1.00000
    158      -8.4477      1.00000
    159      -8.4197      1.00000
    160      -8.3849      1.00000
    161      -8.3463      1.00000
    162      -8.2874      1.00000
    163      -8.2695      1.00000
    164      -8.2063      1.00000
    165      -7.8400      1.00000
    166      -7.8205      1.00000
    167      -7.7846      1.00000
    168      -7.7424      1.00000
    169      -7.7195      1.00000
    170      -7.6973      1.00000
    171      -7.6810      1.00000
    172      -7.6716      1.00000
    173      -7.5844      1.00000
    174      -7.5570      1.00000
    175      -7.5470      1.00000
    176      -7.5410      1.00000
    177      -7.4938      1.00000
    178      -7.4564      1.00000
    179      -7.4316      1.00000
    180      -7.4185      1.00000
    181      -7.3755      1.00000
    182      -7.3557      1.00000
    183      -7.1882      1.00000
    184      -7.1444      1.00000
    185      -7.1234      1.00000
    186      -7.0738      1.00000
    187      -7.0595      1.00000
    188      -6.9893      1.00000
    189      -6.6034      1.00000
    190      -6.5698      1.00000
    191      -6.5518      1.00000
    192      -6.5232      1.00000
    193      -6.5148      1.00000
    194      -6.4996      1.00000
    195      -6.3328      1.00000
    196      -6.1714      1.00000
    197      -6.0969      1.00000
    198      -6.0793      1.00000
    199      -6.0568      1.00000
    200      -6.0105      1.00000
    201      -5.9906      1.00000
    202      -5.9461      1.00000
    203      -5.8701      1.00000
    204      -5.8454      1.00000
    205      -5.8238      1.00000
    206      -5.8134      1.00000
    207      -5.7889      1.00000
    208      -5.7541      1.00000
    209      -5.7278      1.00000
    210      -5.6617      1.00000
    211      -5.5712      1.00000
    212      -5.5416      1.00000
    213      -5.5090      1.00000
    214      -5.4571      1.00000
    215      -5.3849      1.00000
    216      -5.3626      1.00000
    217      -5.3386      1.00000
    218      -5.2945      1.00000
    219      -5.2588      1.00000
    220      -5.2351      1.00000
    221      -5.2021      1.00000
    222      -5.1483      1.00000
    223      -5.1285      1.00000
    224      -5.1070      1.00000
    225      -5.0957      1.00000
    226      -5.0817      1.00000
    227      -5.0525      1.00000
    228      -5.0220      1.00000
    229      -4.9405      1.00000
    230      -4.9327      1.00000
    231      -4.8901      1.00000
    232      -4.8745      1.00000
    233      -4.8175      1.00000
    234      -4.7890      1.00000
    235      -4.7459      1.00000
    236      -4.7084      1.00000
    237      -4.6457      1.00000
    238      -4.5868      1.00000
    239      -4.5840      1.00000
    240      -4.5354      1.00000
    241      -4.4818      1.00000
    242      -4.4761      1.00000
    243      -4.4132      1.00000
    244      -4.3913      1.00000
    245      -4.3738      1.00000
    246      -4.3178      1.00000
    247      -4.2745      1.00000
    248      -4.2599      1.00000
    249      -4.2155      1.00000
    250      -4.1644      1.00000
    251      -4.0887      1.00000
    252      -4.0038      1.00000
    253      -3.9818      1.00000
    254      -3.9429      1.00000
    255      -3.9203      1.00000
    256      -3.9101      1.00000
    257      -3.8925      1.00000
    258      -3.8782      1.00000
    259      -3.8678      1.00000
    260      -3.8289      1.00000
    261      -3.7038      1.00000
    262      -3.6806      1.00000
    263      -3.6150      1.00000
    264      -3.5714      1.00000
    265      -3.5566      1.00000
    266      -3.5307      1.00000
    267      -3.4981      1.00000
    268      -3.4721      1.00000
    269      -3.4530      1.00000
    270      -3.4290      1.00000
    271      -3.3310      1.00000
    272      -3.2502      1.00000
    273      -3.1604      1.00000
    274      -3.1233      1.00000
    275      -3.0567      1.00000
    276      -2.9941      1.00000
    277      -2.7159      1.00000
    278      -2.6609      1.00000
    279      -2.6295      1.00000
    280      -2.5734      1.00000
    281      -2.5431      1.00000
    282      -2.4925      1.00000
    283      -2.4373      1.00000
    284      -2.4105      1.00000
    285      -2.3628      1.00000
    286      -2.3118      1.00000
    287      -2.2628      1.00000
    288      -1.9365      1.00000
    289      -1.7946      1.00000
    290      -1.7408      1.00000
    291      -1.6671      1.00000
    292      -1.6076      1.00000
    293      -1.5883      1.00000
    294      -1.5405      1.00000
    295      -1.3752      0.00000
    296      -0.3235      0.00000
    297      -0.2829      0.00000
    298      -0.2343      0.00000
    299      -0.2105      0.00000
    300      -0.2038      0.00000
    301      -0.1687      0.00000
    302       0.1107      0.00000
    303       0.3852      0.00000
    304       0.4191      0.00000
    305       0.4436      0.00000
    306       0.4801      0.00000
    307       0.4866      0.00000
    308       0.5169      0.00000
    309       0.5341      0.00000
    310       0.5962      0.00000
    311       0.6129      0.00000
    312       0.6349      0.00000
    313       0.6539      0.00000
    314       0.7057      0.00000
    315       0.7694      0.00000
    316       0.7862      0.00000
    317       0.8271      0.00000
    318       0.8480      0.00000
    319       0.8821      0.00000
    320       0.8967      0.00000
    321       0.9325      0.00000
    322       0.9485      0.00000
    323       0.9713      0.00000
    324       0.9881      0.00000
    325       1.0053      0.00000
    326       1.0714      0.00000
    327       1.5567      0.00000
    328       1.5789      0.00000
    329       1.6053      0.00000
    330       1.6282      0.00000
    331       1.6516      0.00000
    332       1.6920      0.00000
    333       1.7534      0.00000
    334       1.7718      0.00000
    335       1.8273      0.00000
    336       1.8601      0.00000
    337       1.8898      0.00000
    338       1.9098      0.00000
    339       1.9827      0.00000
    340       2.0264      0.00000
    341       2.0775      0.00000
    342       2.1228      0.00000
    343       2.1609      0.00000
    344       2.2029      0.00000
    345       2.2418      0.00000
    346       2.2780      0.00000
    347       2.3129      0.00000
    348       2.3660      0.00000
    349       2.4238      0.00000
    350       2.6861      0.00000
    351       2.7933      0.00000
    352       2.8410      0.00000
    353       3.0198      0.00000
    354       3.1483      0.00000
    355       3.2048      0.00000
    356       3.2543      0.00000
    357       3.3840      0.00000
    358       3.4289      0.00000
    359       3.5611      0.00000
    360       3.6237      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.0411      1.00000
      2     -51.7843      1.00000
      3     -51.7489      1.00000
      4     -51.7334      1.00000
      5     -51.6912      1.00000
      6     -51.6901      1.00000
      7     -51.6645      1.00000
      8     -51.6621      1.00000
      9     -51.5503      1.00000
     10     -51.5119      1.00000
     11     -51.5052      1.00000
     12     -51.4794      1.00000
     13     -51.4738      1.00000
     14     -51.4721      1.00000
     15     -51.4481      1.00000
     16     -51.4360      1.00000
     17     -51.4069      1.00000
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    241      -4.5031      1.00000
    242      -4.4797      1.00000
    243      -4.4402      1.00000
    244      -4.3790      1.00000
    245      -4.3482      1.00000
    246      -4.3104      1.00000
    247      -4.2987      1.00000
    248      -4.2583      1.00000
    249      -4.2402      1.00000
    250      -4.1496      1.00000
    251      -4.0892      1.00000
    252      -4.0098      1.00000
    253      -3.9890      1.00000
    254      -3.9584      1.00000
    255      -3.9331      1.00000
    256      -3.9191      1.00000
    257      -3.8920      1.00000
    258      -3.8835      1.00000
    259      -3.8660      1.00000
    260      -3.7984      1.00000
    261      -3.7005      1.00000
    262      -3.6573      1.00000
    263      -3.6303      1.00000
    264      -3.5784      1.00000
    265      -3.5537      1.00000
    266      -3.5378      1.00000
    267      -3.5006      1.00000
    268      -3.4660      1.00000
    269      -3.4582      1.00000
    270      -3.4351      1.00000
    271      -3.3377      1.00000
    272      -3.2221      1.00000
    273      -3.1629      1.00000
    274      -3.1260      1.00000
    275      -3.0358      1.00000
    276      -3.0091      1.00000
    277      -2.7122      1.00000
    278      -2.6524      1.00000
    279      -2.6333      1.00000
    280      -2.5852      1.00000
    281      -2.5465      1.00000
    282      -2.4916      1.00000
    283      -2.4481      1.00000
    284      -2.3956      1.00000
    285      -2.3674      1.00000
    286      -2.2990      1.00000
    287      -2.2637      1.00000
    288      -1.9358      1.00000
    289      -1.7944      1.00000
    290      -1.7416      1.00000
    291      -1.6563      1.00000
    292      -1.6130      1.00000
    293      -1.5937      1.00000
    294      -1.5396      1.00000
    295      -1.3750      0.00000
    296      -0.3233      0.00000
    297      -0.2748      0.00000
    298      -0.2575      0.00000
    299      -0.2121      0.00000
    300      -0.1974      0.00000
    301      -0.1730      0.00000
    302       0.1034      0.00000
    303       0.3872      0.00000
    304       0.4250      0.00000
    305       0.4444      0.00000
    306       0.4813      0.00000
    307       0.5001      0.00000
    308       0.5244      0.00000
    309       0.5553      0.00000
    310       0.5776      0.00000
    311       0.6243      0.00000
    312       0.6312      0.00000
    313       0.6519      0.00000
    314       0.6874      0.00000
    315       0.7607      0.00000
    316       0.8016      0.00000
    317       0.8087      0.00000
    318       0.8520      0.00000
    319       0.8767      0.00000
    320       0.8948      0.00000
    321       0.9379      0.00000
    322       0.9483      0.00000
    323       0.9641      0.00000
    324       0.9963      0.00000
    325       1.0006      0.00000
    326       1.0726      0.00000
    327       1.5524      0.00000
    328       1.5784      0.00000
    329       1.6092      0.00000
    330       1.6320      0.00000
    331       1.6445      0.00000
    332       1.6769      0.00000
    333       1.7318      0.00000
    334       1.8060      0.00000
    335       1.8548      0.00000
    336       1.8712      0.00000
    337       1.8866      0.00000
    338       1.9187      0.00000
    339       1.9480      0.00000
    340       2.0365      0.00000
    341       2.0789      0.00000
    342       2.1203      0.00000
    343       2.1546      0.00000
    344       2.2113      0.00000
    345       2.2436      0.00000
    346       2.2793      0.00000
    347       2.3257      0.00000
    348       2.3674      0.00000
    349       2.4318      0.00000
    350       2.6932      0.00000
    351       2.8428      0.00000
    352       2.8847      0.00000
    353       2.9558      0.00000
    354       3.0309      0.00000
    355       3.1716      0.00000
    356       3.1996      0.00000
    357       3.3409      0.00000
    358       3.4278      0.00000
    359       3.5891      0.00000
    360       3.6140      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.0411      1.00000
      2     -51.7843      1.00000
      3     -51.7489      1.00000
      4     -51.7334      1.00000
      5     -51.6912      1.00000
      6     -51.6901      1.00000
      7     -51.6645      1.00000
      8     -51.6621      1.00000
      9     -51.5503      1.00000
     10     -51.5119      1.00000
     11     -51.5052      1.00000
     12     -51.4794      1.00000
     13     -51.4738      1.00000
     14     -51.4721      1.00000
     15     -51.4481      1.00000
     16     -51.4360      1.00000
     17     -51.4069      1.00000
     18     -51.3995      1.00000
     19     -46.9808      1.00000
     20     -46.9682      1.00000
     21     -46.9482      1.00000
     22     -46.9467      1.00000
     23     -46.9141      1.00000
     24     -46.8765      1.00000
     25     -46.7962      1.00000
     26     -46.7842      1.00000
     27     -46.7597      1.00000
     28     -46.7545      1.00000
     29     -46.7185      1.00000
     30     -46.7172      1.00000
     31     -46.7153      1.00000
     32     -46.6928      1.00000
     33     -46.6886      1.00000
     34     -46.6799      1.00000
     35     -46.6653      1.00000
     36     -46.6378      1.00000
     37     -24.6705      1.00000
     38     -24.5507      1.00000
     39     -24.5375      1.00000
     40     -24.5200      1.00000
     41     -24.4819      1.00000
     42     -24.4772      1.00000
     43     -24.4390      1.00000
     44     -24.4357      1.00000
     45     -24.4249      1.00000
     46     -24.4190      1.00000
     47     -24.4164      1.00000
     48     -24.3007      1.00000
     49     -22.6944      1.00000
     50     -22.6725      1.00000
     51     -22.6175      1.00000
     52     -22.6095      1.00000
     53     -22.5972      1.00000
     54     -22.5806      1.00000
     55     -22.5659      1.00000
     56     -22.5555      1.00000
     57     -22.5300      1.00000
     58     -22.5217      1.00000
     59     -22.4951      1.00000
     60     -22.4876      1.00000
     61     -22.2773      1.00000
     62     -22.1137      1.00000
     63     -22.1037      1.00000
     64     -22.0931      1.00000
     65     -22.0863      1.00000
     66     -22.0815      1.00000
     67     -22.0697      1.00000
     68     -22.0651      1.00000
     69     -22.0527      1.00000
     70     -22.0471      1.00000
     71     -22.0338      1.00000
     72     -21.9543      1.00000
     73     -18.9394      1.00000
     74     -18.3654      1.00000
     75     -18.3532      1.00000
     76     -18.3288      1.00000
     77     -18.3205      1.00000
     78     -18.3132      1.00000
     79     -18.3065      1.00000
     80     -16.5387      1.00000
     81     -16.5031      1.00000
     82     -16.4909      1.00000
     83     -16.4767      1.00000
     84     -16.4737      1.00000
     85     -16.4514      1.00000
     86     -15.1511      1.00000
     87     -15.1281      1.00000
     88     -15.0869      1.00000
     89     -15.0638      1.00000
     90     -15.0413      1.00000
     91     -15.0379      1.00000
     92     -13.9882      1.00000
     93     -13.9462      1.00000
     94     -13.9347      1.00000
     95     -13.9210      1.00000
     96     -13.9074      1.00000
     97     -13.8627      1.00000
     98     -13.3781      1.00000
     99     -12.2338      1.00000
    100     -12.2167      1.00000
    101     -12.1838      1.00000
    102     -12.1561      1.00000
    103     -12.1387      1.00000
    104     -12.1334      1.00000
    105     -11.9320      1.00000
    106     -11.8857      1.00000
    107     -11.8523      1.00000
    108     -11.8056      1.00000
    109     -11.7653      1.00000
    110     -11.7389      1.00000
    111     -11.4286      1.00000
    112     -11.3625      1.00000
    113     -11.2160      1.00000
    114     -11.0408      1.00000
    115     -10.9779      1.00000
    116     -10.9411      1.00000
    117     -10.4058      1.00000
    118     -10.3949      1.00000
    119     -10.3134      1.00000
    120     -10.2483      1.00000
    121     -10.2076      1.00000
    122     -10.1858      1.00000
    123     -10.1643      1.00000
    124     -10.1039      1.00000
    125     -10.0960      1.00000
    126     -10.0813      1.00000
    127     -10.0066      1.00000
    128      -9.9307      1.00000
    129      -9.7854      1.00000
    130      -9.7391      1.00000
    131      -9.6955      1.00000
    132      -9.6769      1.00000
    133      -9.6070      1.00000
    134      -9.5603      1.00000
    135      -9.4885      1.00000
    136      -9.4140      1.00000
    137      -9.3493      1.00000
    138      -9.3015      1.00000
    139      -9.2696      1.00000
    140      -9.2258      1.00000
    141      -9.0916      1.00000
    142      -9.0612      1.00000
    143      -9.0395      1.00000
    144      -9.0037      1.00000
    145      -8.9747      1.00000
    146      -8.9518      1.00000
    147      -8.8438      1.00000
    148      -8.8198      1.00000
    149      -8.7691      1.00000
    150      -8.7378      1.00000
    151      -8.7283      1.00000
    152      -8.6810      1.00000
    153      -8.6577      1.00000
    154      -8.6364      1.00000
    155      -8.5545      1.00000
    156      -8.5353      1.00000
    157      -8.5204      1.00000
    158      -8.4737      1.00000
    159      -8.4532      1.00000
    160      -8.4245      1.00000
    161      -8.3345      1.00000
    162      -8.3176      1.00000
    163      -8.2739      1.00000
    164      -8.1950      1.00000
    165      -7.8518      1.00000
    166      -7.8102      1.00000
    167      -7.7624      1.00000
    168      -7.7523      1.00000
    169      -7.7351      1.00000
    170      -7.7131      1.00000
    171      -7.6956      1.00000
    172      -7.6781      1.00000
    173      -7.5722      1.00000
    174      -7.5534      1.00000
    175      -7.5459      1.00000
    176      -7.5393      1.00000
    177      -7.4833      1.00000
    178      -7.4527      1.00000
    179      -7.4241      1.00000
    180      -7.4101      1.00000
    181      -7.3786      1.00000
    182      -7.3671      1.00000
    183      -7.2196      1.00000
    184      -7.1638      1.00000
    185      -7.1408      1.00000
    186      -7.0517      1.00000
    187      -7.0293      1.00000
    188      -6.9869      1.00000
    189      -6.6025      1.00000
    190      -6.5675      1.00000
    191      -6.5510      1.00000
    192      -6.5234      1.00000
    193      -6.5135      1.00000
    194      -6.5000      1.00000
    195      -6.3363      1.00000
    196      -6.1773      1.00000
    197      -6.1119      1.00000
    198      -6.0662      1.00000
    199      -6.0424      1.00000
    200      -6.0019      1.00000
    201      -5.9758      1.00000
    202      -5.9290      1.00000
    203      -5.8901      1.00000
    204      -5.8521      1.00000
    205      -5.8255      1.00000
    206      -5.8086      1.00000
    207      -5.7921      1.00000
    208      -5.7594      1.00000
    209      -5.7361      1.00000
    210      -5.6551      1.00000
    211      -5.6072      1.00000
    212      -5.5579      1.00000
    213      -5.4800      1.00000
    214      -5.4391      1.00000
    215      -5.4082      1.00000
    216      -5.3536      1.00000
    217      -5.3279      1.00000
    218      -5.3016      1.00000
    219      -5.2815      1.00000
    220      -5.2566      1.00000
    221      -5.1930      1.00000
    222      -5.1412      1.00000
    223      -5.1336      1.00000
    224      -5.1093      1.00000
    225      -5.0933      1.00000
    226      -5.0603      1.00000
    227      -5.0512      1.00000
    228      -5.0147      1.00000
    229      -4.9499      1.00000
    230      -4.9057      1.00000
    231      -4.8897      1.00000
    232      -4.8391      1.00000
    233      -4.8170      1.00000
    234      -4.7941      1.00000
    235      -4.7482      1.00000
    236      -4.7115      1.00000
    237      -4.6478      1.00000
    238      -4.5982      1.00000
    239      -4.5757      1.00000
    240      -4.5296      1.00000
    241      -4.5051      1.00000
    242      -4.4746      1.00000
    243      -4.4209      1.00000
    244      -4.3948      1.00000
    245      -4.3505      1.00000
    246      -4.3085      1.00000
    247      -4.2943      1.00000
    248      -4.2646      1.00000
    249      -4.2104      1.00000
    250      -4.1872      1.00000
    251      -4.0578      1.00000
    252      -4.0078      1.00000
    253      -3.9894      1.00000
    254      -3.9680      1.00000
    255      -3.9452      1.00000
    256      -3.9197      1.00000
    257      -3.9018      1.00000
    258      -3.8791      1.00000
    259      -3.8583      1.00000
    260      -3.7980      1.00000
    261      -3.7048      1.00000
    262      -3.6533      1.00000
    263      -3.6358      1.00000
    264      -3.5694      1.00000
    265      -3.5509      1.00000
    266      -3.5280      1.00000
    267      -3.5114      1.00000
    268      -3.4716      1.00000
    269      -3.4573      1.00000
    270      -3.4452      1.00000
    271      -3.3166      1.00000
    272      -3.2390      1.00000
    273      -3.1581      1.00000
    274      -3.1181      1.00000
    275      -3.0307      1.00000
    276      -3.0176      1.00000
    277      -2.7115      1.00000
    278      -2.6605      1.00000
    279      -2.6367      1.00000
    280      -2.5908      1.00000
    281      -2.5400      1.00000
    282      -2.4901      1.00000
    283      -2.4393      1.00000
    284      -2.4082      1.00000
    285      -2.3553      1.00000
    286      -2.2932      1.00000
    287      -2.2700      1.00000
    288      -1.9358      1.00000
    289      -1.7943      1.00000
    290      -1.7414      1.00000
    291      -1.6624      1.00000
    292      -1.6141      1.00000
    293      -1.5883      1.00000
    294      -1.5401      1.00000
    295      -1.3748      0.00000
    296      -0.3324      0.00000
    297      -0.2735      0.00000
    298      -0.2446      0.00000
    299      -0.2160      0.00000
    300      -0.1964      0.00000
    301      -0.1755      0.00000
    302       0.1051      0.00000
    303       0.3848      0.00000
    304       0.4239      0.00000
    305       0.4480      0.00000
    306       0.4722      0.00000
    307       0.5101      0.00000
    308       0.5320      0.00000
    309       0.5466      0.00000
    310       0.5794      0.00000
    311       0.6163      0.00000
    312       0.6287      0.00000
    313       0.6545      0.00000
    314       0.6905      0.00000
    315       0.7664      0.00000
    316       0.7898      0.00000
    317       0.8093      0.00000
    318       0.8602      0.00000
    319       0.8706      0.00000
    320       0.9073      0.00000
    321       0.9304      0.00000
    322       0.9570      0.00000
    323       0.9650      0.00000
    324       0.9916      0.00000
    325       1.0007      0.00000
    326       1.0695      0.00000
    327       1.5423      0.00000
    328       1.5768      0.00000
    329       1.5960      0.00000
    330       1.6269      0.00000
    331       1.6539      0.00000
    332       1.6914      0.00000
    333       1.7229      0.00000
    334       1.8284      0.00000
    335       1.8517      0.00000
    336       1.8727      0.00000
    337       1.8947      0.00000
    338       1.9121      0.00000
    339       1.9601      0.00000
    340       2.0262      0.00000
    341       2.0682      0.00000
    342       2.1093      0.00000
    343       2.1714      0.00000
    344       2.1922      0.00000
    345       2.2406      0.00000
    346       2.2963      0.00000
    347       2.3256      0.00000
    348       2.3815      0.00000
    349       2.4200      0.00000
    350       2.6853      0.00000
    351       2.8249      0.00000
    352       2.8576      0.00000
    353       3.0110      0.00000
    354       3.0525      0.00000
    355       3.1423      0.00000
    356       3.2204      0.00000
    357       3.3259      0.00000
    358       3.4641      0.00000
    359       3.5811      0.00000
    360       3.6278      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7199      1.00000
      2     -51.7035      1.00000
      3     -51.6828      1.00000
      4     -51.6822      1.00000
      5     -51.6416      1.00000
      6     -51.6154      1.00000
      7     -51.5318      1.00000
      8     -51.5125      1.00000
      9     -51.4888      1.00000
     10     -51.4820      1.00000
     11     -51.4621      1.00000
     12     -51.4527      1.00000
     13     -51.4398      1.00000
     14     -51.4273      1.00000
     15     -51.4177      1.00000
     16     -51.4139      1.00000
     17     -51.3909      1.00000
     18     -51.3734      1.00000
     19     -49.6005      1.00000
     20     -48.7161      1.00000
     21     -48.6499      1.00000
     22     -47.0008      1.00000
     23     -46.9682      1.00000
     24     -46.9579      1.00000
     25     -46.9366      1.00000
     26     -46.9327      1.00000
     27     -46.8392      1.00000
     28     -46.7983      1.00000
     29     -46.7870      1.00000
     30     -46.7606      1.00000
     31     -46.7584      1.00000
     32     -46.7509      1.00000
     33     -46.7311      1.00000
     34     -46.7101      1.00000
     35     -46.6843      1.00000
     36     -46.6713      1.00000
     37     -24.6841      1.00000
     38     -24.5464      1.00000
     39     -24.5442      1.00000
     40     -24.5154      1.00000
     41     -24.4750      1.00000
     42     -24.4733      1.00000
     43     -24.4465      1.00000
     44     -24.4392      1.00000
     45     -24.4287      1.00000
     46     -24.4219      1.00000
     47     -24.4192      1.00000
     48     -24.3505      1.00000
     49     -22.7106      1.00000
     50     -22.6744      1.00000
     51     -22.6232      1.00000
     52     -22.6150      1.00000
     53     -22.5989      1.00000
     54     -22.5834      1.00000
     55     -22.5748      1.00000
     56     -22.5564      1.00000
     57     -22.5421      1.00000
     58     -22.5220      1.00000
     59     -22.5033      1.00000
     60     -22.4881      1.00000
     61     -22.2983      1.00000
     62     -22.1210      1.00000
     63     -22.0972      1.00000
     64     -22.0868      1.00000
     65     -22.0803      1.00000
     66     -22.0751      1.00000
     67     -22.0727      1.00000
     68     -22.0672      1.00000
     69     -22.0611      1.00000
     70     -22.0540      1.00000
     71     -22.0414      1.00000
     72     -22.0096      1.00000
     73     -18.5676      1.00000
     74     -18.3617      1.00000
     75     -18.3560      1.00000
     76     -18.3360      1.00000
     77     -18.3264      1.00000
     78     -18.3151      1.00000
     79     -18.3069      1.00000
     80     -16.5400      1.00000
     81     -16.5023      1.00000
     82     -16.4917      1.00000
     83     -16.4844      1.00000
     84     -16.4736      1.00000
     85     -16.4556      1.00000
     86     -15.1481      1.00000
     87     -15.1171      1.00000
     88     -15.0945      1.00000
     89     -15.0810      1.00000
     90     -15.0507      1.00000
     91     -15.0422      1.00000
     92     -13.9904      1.00000
     93     -13.9429      1.00000
     94     -13.9294      1.00000
     95     -13.9257      1.00000
     96     -13.9119      1.00000
     97     -13.8780      1.00000
     98     -13.3820      1.00000
     99     -12.2464      1.00000
    100     -12.2081      1.00000
    101     -12.1762      1.00000
    102     -12.1693      1.00000
    103     -12.1521      1.00000
    104     -12.1361      1.00000
    105     -11.9201      1.00000
    106     -11.8752      1.00000
    107     -11.8598      1.00000
    108     -11.8332      1.00000
    109     -11.8125      1.00000
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    336       1.8439      0.00000
    337       1.8554      0.00000
    338       1.9013      0.00000
    339       1.9231      0.00000
    340       1.9763      0.00000
    341       2.0220      0.00000
    342       2.0737      0.00000
    343       2.1312      0.00000
    344       2.1791      0.00000
    345       2.2255      0.00000
    346       2.2573      0.00000
    347       2.2986      0.00000
    348       2.3061      0.00000
    349       2.3370      0.00000
    350       2.4265      0.00000
    351       2.6762      0.00000
    352       2.8084      0.00000
    353       3.0069      0.00000
    354       3.0428      0.00000
    355       3.0892      0.00000
    356       3.2089      0.00000
    357       3.4567      0.00000
    358       3.5187      0.00000
    359       3.5376      0.00000
    360       3.6068      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7199      1.00000
      2     -51.7035      1.00000
      3     -51.6828      1.00000
      4     -51.6822      1.00000
      5     -51.6416      1.00000
      6     -51.6154      1.00000
      7     -51.5318      1.00000
      8     -51.5125      1.00000
      9     -51.4888      1.00000
     10     -51.4820      1.00000
     11     -51.4621      1.00000
     12     -51.4527      1.00000
     13     -51.4398      1.00000
     14     -51.4273      1.00000
     15     -51.4177      1.00000
     16     -51.4139      1.00000
     17     -51.3909      1.00000
     18     -51.3734      1.00000
     19     -49.6005      1.00000
     20     -48.7161      1.00000
     21     -48.6499      1.00000
     22     -47.0008      1.00000
     23     -46.9682      1.00000
     24     -46.9579      1.00000
     25     -46.9366      1.00000
     26     -46.9327      1.00000
     27     -46.8392      1.00000
     28     -46.7983      1.00000
     29     -46.7870      1.00000
     30     -46.7606      1.00000
     31     -46.7584      1.00000
     32     -46.7509      1.00000
     33     -46.7311      1.00000
     34     -46.7101      1.00000
     35     -46.6843      1.00000
     36     -46.6713      1.00000
     37     -24.6841      1.00000
     38     -24.5469      1.00000
     39     -24.5437      1.00000
     40     -24.5154      1.00000
     41     -24.4751      1.00000
     42     -24.4732      1.00000
     43     -24.4465      1.00000
     44     -24.4393      1.00000
     45     -24.4288      1.00000
     46     -24.4217      1.00000
     47     -24.4192      1.00000
     48     -24.3505      1.00000
     49     -22.7108      1.00000
     50     -22.6745      1.00000
     51     -22.6206      1.00000
     52     -22.6156      1.00000
     53     -22.5996      1.00000
     54     -22.5843      1.00000
     55     -22.5689      1.00000
     56     -22.5654      1.00000
     57     -22.5400      1.00000
     58     -22.5232      1.00000
     59     -22.5025      1.00000
     60     -22.4869      1.00000
     61     -22.2983      1.00000
     62     -22.1210      1.00000
     63     -22.0973      1.00000
     64     -22.0872      1.00000
     65     -22.0806      1.00000
     66     -22.0757      1.00000
     67     -22.0717      1.00000
     68     -22.0674      1.00000
     69     -22.0606      1.00000
     70     -22.0540      1.00000
     71     -22.0417      1.00000
     72     -22.0096      1.00000
     73     -18.5677      1.00000
     74     -18.3672      1.00000
     75     -18.3567      1.00000
     76     -18.3319      1.00000
     77     -18.3236      1.00000
     78     -18.3145      1.00000
     79     -18.3079      1.00000
     80     -16.5419      1.00000
     81     -16.5055      1.00000
     82     -16.4920      1.00000
     83     -16.4791      1.00000
     84     -16.4736      1.00000
     85     -16.4562      1.00000
     86     -15.1587      1.00000
     87     -15.1292      1.00000
     88     -15.0916      1.00000
     89     -15.0616      1.00000
     90     -15.0511      1.00000
     91     -15.0374      1.00000
     92     -13.9927      1.00000
     93     -13.9471      1.00000
     94     -13.9370      1.00000
     95     -13.9215      1.00000
     96     -13.9091      1.00000
     97     -13.8770      1.00000
     98     -13.3820      1.00000
     99     -12.2422      1.00000
    100     -12.2150      1.00000
    101     -12.1785      1.00000
    102     -12.1656      1.00000
    103     -12.1407      1.00000
    104     -12.1340      1.00000
    105     -11.9296      1.00000
    106     -11.8823      1.00000
    107     -11.8692      1.00000
    108     -11.8105      1.00000
    109     -11.7903      1.00000
    110     -11.7326      1.00000
    111     -11.4420      1.00000
    112     -11.3603      1.00000
    113     -11.2098      1.00000
    114     -11.0707      1.00000
    115     -10.9651      1.00000
    116     -10.9543      1.00000
    117     -10.4114      1.00000
    118     -10.3945      1.00000
    119     -10.3183      1.00000
    120     -10.2615      1.00000
    121     -10.2284      1.00000
    122     -10.2000      1.00000
    123     -10.1603      1.00000
    124     -10.1141      1.00000
    125     -10.0886      1.00000
    126     -10.0705      1.00000
    127      -9.9885      1.00000
    128      -9.9695      1.00000
    129      -9.7906      1.00000
    130      -9.7370      1.00000
    131      -9.7302      1.00000
    132      -9.6821      1.00000
    133      -9.5927      1.00000
    134      -9.5648      1.00000
    135      -9.4992      1.00000
    136      -9.3924      1.00000
    137      -9.3481      1.00000
    138      -9.3215      1.00000
    139      -9.2923      1.00000
    140      -9.2410      1.00000
    141      -9.0916      1.00000
    142      -9.0596      1.00000
    143      -9.0527      1.00000
    144      -9.0058      1.00000
    145      -8.9804      1.00000
    146      -8.9609      1.00000
    147      -8.8786      1.00000
    148      -8.7957      1.00000
    149      -8.7804      1.00000
    150      -8.7422      1.00000
    151      -8.7109      1.00000
    152      -8.6968      1.00000
    153      -8.6552      1.00000
    154      -8.6387      1.00000
    155      -8.5574      1.00000
    156      -8.5386      1.00000
    157      -8.5255      1.00000
    158      -8.4719      1.00000
    159      -8.4499      1.00000
    160      -8.4376      1.00000
    161      -8.3461      1.00000
    162      -8.3188      1.00000
    163      -8.2759      1.00000
    164      -8.2232      1.00000
    165      -7.8538      1.00000
    166      -7.8181      1.00000
    167      -7.7841      1.00000
    168      -7.7430      1.00000
    169      -7.7384      1.00000
    170      -7.7124      1.00000
    171      -7.7023      1.00000
    172      -7.6721      1.00000
    173      -7.5781      1.00000
    174      -7.5563      1.00000
    175      -7.5514      1.00000
    176      -7.5395      1.00000
    177      -7.5058      1.00000
    178      -7.4538      1.00000
    179      -7.4370      1.00000
    180      -7.4085      1.00000
    181      -7.3855      1.00000
    182      -7.3684      1.00000
    183      -7.2408      1.00000
    184      -7.1691      1.00000
    185      -7.1381      1.00000
    186      -7.0698      1.00000
    187      -7.0175      1.00000
    188      -6.9895      1.00000
    189      -6.5956      1.00000
    190      -6.5671      1.00000
    191      -6.5533      1.00000
    192      -6.5203      1.00000
    193      -6.5102      1.00000
    194      -6.5018      1.00000
    195      -6.1965      1.00000
    196      -6.1465      1.00000
    197      -6.0996      1.00000
    198      -6.0635      1.00000
    199      -6.0421      1.00000
    200      -6.0280      1.00000
    201      -5.9497      1.00000
    202      -5.9187      1.00000
    203      -5.8549      1.00000
    204      -5.8411      1.00000
    205      -5.8243      1.00000
    206      -5.8171      1.00000
    207      -5.7666      1.00000
    208      -5.7455      1.00000
    209      -5.7137      1.00000
    210      -5.5917      1.00000
    211      -5.5660      1.00000
    212      -5.5387      1.00000
    213      -5.4409      1.00000
    214      -5.3824      1.00000
    215      -5.3497      1.00000
    216      -5.3341      1.00000
    217      -5.3195      1.00000
    218      -5.2772      1.00000
    219      -5.2370      1.00000
    220      -5.2129      1.00000
    221      -5.1921      1.00000
    222      -5.1451      1.00000
    223      -5.1278      1.00000
    224      -5.0953      1.00000
    225      -5.0675      1.00000
    226      -5.0584      1.00000
    227      -5.0341      1.00000
    228      -4.9728      1.00000
    229      -4.9179      1.00000
    230      -4.8958      1.00000
    231      -4.8600      1.00000
    232      -4.8449      1.00000
    233      -4.7946      1.00000
    234      -4.7792      1.00000
    235      -4.7521      1.00000
    236      -4.7118      1.00000
    237      -4.6456      1.00000
    238      -4.5991      1.00000
    239      -4.5617      1.00000
    240      -4.5163      1.00000
    241      -4.4863      1.00000
    242      -4.4448      1.00000
    243      -4.3938      1.00000
    244      -4.3619      1.00000
    245      -4.3346      1.00000
    246      -4.3179      1.00000
    247      -4.2701      1.00000
    248      -4.2250      1.00000
    249      -4.1099      1.00000
    250      -4.0935      1.00000
    251      -4.0364      1.00000
    252      -3.9992      1.00000
    253      -3.9631      1.00000
    254      -3.9342      1.00000
    255      -3.9202      1.00000
    256      -3.9042      1.00000
    257      -3.8963      1.00000
    258      -3.8750      1.00000
    259      -3.8276      1.00000
    260      -3.7802      1.00000
    261      -3.7024      1.00000
    262      -3.6693      1.00000
    263      -3.6202      1.00000
    264      -3.5958      1.00000
    265      -3.5602      1.00000
    266      -3.5417      1.00000
    267      -3.5244      1.00000
    268      -3.4881      1.00000
    269      -3.4597      1.00000
    270      -3.4449      1.00000
    271      -3.4007      1.00000
    272      -3.3395      1.00000
    273      -3.2667      1.00000
    274      -3.1726      1.00000
    275      -3.1283      1.00000
    276      -3.1041      1.00000
    277      -3.0374      1.00000
    278      -2.9644      1.00000
    279      -2.7124      1.00000
    280      -2.6699      1.00000
    281      -2.6455      1.00000
    282      -2.5933      1.00000
    283      -2.5765      1.00000
    284      -2.4981      1.00000
    285      -2.4714      1.00000
    286      -2.4455      1.00000
    287      -2.3865      1.00000
    288      -2.3245      1.00000
    289      -2.2813      1.00000
    290      -2.2414      1.00000
    291      -1.7478      1.00000
    292      -1.7228      1.00000
    293      -1.6636      1.00000
    294      -1.6181      1.00000
    295      -1.5425      1.00000
    296      -1.4821      1.00000
    297      -0.5753      0.00000
    298      -0.3438      0.00000
    299      -0.2876      0.00000
    300      -0.2522      0.00000
    301      -0.2277      0.00000
    302      -0.1565      0.00000
    303      -0.1335      0.00000
    304       0.1163      0.00000
    305       0.3047      0.00000
    306       0.3551      0.00000
    307       0.3964      0.00000
    308       0.4295      0.00000
    309       0.4794      0.00000
    310       0.5052      0.00000
    311       0.5192      0.00000
    312       0.5573      0.00000
    313       0.5722      0.00000
    314       0.5803      0.00000
    315       0.6114      0.00000
    316       0.6303      0.00000
    317       0.7573      0.00000
    318       0.7897      0.00000
    319       0.8112      0.00000
    320       0.8392      0.00000
    321       0.8791      0.00000
    322       0.9058      0.00000
    323       0.9539      0.00000
    324       0.9709      0.00000
    325       0.9895      0.00000
    326       1.0184      0.00000
    327       1.3214      0.00000
    328       1.5000      0.00000
    329       1.5628      0.00000
    330       1.5993      0.00000
    331       1.6068      0.00000
    332       1.6430      0.00000
    333       1.7043      0.00000
    334       1.7515      0.00000
    335       1.8281      0.00000
    336       1.8434      0.00000
    337       1.8785      0.00000
    338       1.8990      0.00000
    339       1.9104      0.00000
    340       2.0040      0.00000
    341       2.0228      0.00000
    342       2.0742      0.00000
    343       2.1413      0.00000
    344       2.1723      0.00000
    345       2.2105      0.00000
    346       2.2333      0.00000
    347       2.2794      0.00000
    348       2.3219      0.00000
    349       2.3622      0.00000
    350       2.4135      0.00000
    351       2.7600      0.00000
    352       2.8900      0.00000
    353       2.9297      0.00000
    354       2.9819      0.00000
    355       3.1262      0.00000
    356       3.2118      0.00000
    357       3.3217      0.00000
    358       3.4570      0.00000
    359       3.5206      0.00000
    360       3.6102      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7199      1.00000
      2     -51.7035      1.00000
      3     -51.6828      1.00000
      4     -51.6822      1.00000
      5     -51.6416      1.00000
      6     -51.6154      1.00000
      7     -51.5318      1.00000
      8     -51.5125      1.00000
      9     -51.4888      1.00000
     10     -51.4820      1.00000
     11     -51.4621      1.00000
     12     -51.4527      1.00000
     13     -51.4398      1.00000
     14     -51.4273      1.00000
     15     -51.4177      1.00000
     16     -51.4139      1.00000
     17     -51.3909      1.00000
     18     -51.3734      1.00000
     19     -49.6005      1.00000
     20     -48.7161      1.00000
     21     -48.6499      1.00000
     22     -47.0008      1.00000
     23     -46.9682      1.00000
     24     -46.9579      1.00000
     25     -46.9366      1.00000
     26     -46.9327      1.00000
     27     -46.8392      1.00000
     28     -46.7983      1.00000
     29     -46.7870      1.00000
     30     -46.7606      1.00000
     31     -46.7584      1.00000
     32     -46.7509      1.00000
     33     -46.7311      1.00000
     34     -46.7101      1.00000
     35     -46.6843      1.00000
     36     -46.6713      1.00000
     37     -24.6841      1.00000
     38     -24.5470      1.00000
     39     -24.5435      1.00000
     40     -24.5155      1.00000
     41     -24.4745      1.00000
     42     -24.4737      1.00000
     43     -24.4464      1.00000
     44     -24.4395      1.00000
     45     -24.4286      1.00000
     46     -24.4218      1.00000
     47     -24.4191      1.00000
     48     -24.3505      1.00000
     49     -22.7108      1.00000
     50     -22.6743      1.00000
     51     -22.6226      1.00000
     52     -22.6142      1.00000
     53     -22.5990      1.00000
     54     -22.5832      1.00000
     55     -22.5721      1.00000
     56     -22.5619      1.00000
     57     -22.5414      1.00000
     58     -22.5251      1.00000
     59     -22.4996      1.00000
     60     -22.4879      1.00000
     61     -22.2983      1.00000
     62     -22.1210      1.00000
     63     -22.0971      1.00000
     64     -22.0868      1.00000
     65     -22.0808      1.00000
     66     -22.0759      1.00000
     67     -22.0726      1.00000
     68     -22.0668      1.00000
     69     -22.0608      1.00000
     70     -22.0535      1.00000
     71     -22.0417      1.00000
     72     -22.0096      1.00000
     73     -18.5677      1.00000
     74     -18.3674      1.00000
     75     -18.3564      1.00000
     76     -18.3319      1.00000
     77     -18.3233      1.00000
     78     -18.3153      1.00000
     79     -18.3074      1.00000
     80     -16.5421      1.00000
     81     -16.5044      1.00000
     82     -16.4927      1.00000
     83     -16.4794      1.00000
     84     -16.4736      1.00000
     85     -16.4561      1.00000
     86     -15.1590      1.00000
     87     -15.1286      1.00000
     88     -15.0904      1.00000
     89     -15.0672      1.00000
     90     -15.0445      1.00000
     91     -15.0400      1.00000
     92     -13.9937      1.00000
     93     -13.9441      1.00000
     94     -13.9376      1.00000
     95     -13.9218      1.00000
     96     -13.9102      1.00000
     97     -13.8770      1.00000
     98     -13.3820      1.00000
     99     -12.2375      1.00000
    100     -12.2188      1.00000
    101     -12.1870      1.00000
    102     -12.1579      1.00000
    103     -12.1415      1.00000
    104     -12.1336      1.00000
    105     -11.9351      1.00000
    106     -11.8859      1.00000
    107     -11.8591      1.00000
    108     -11.8034      1.00000
    109     -11.7857      1.00000
    110     -11.7465      1.00000
    111     -11.4311      1.00000
    112     -11.3682      1.00000
    113     -11.2214      1.00000
    114     -11.0492      1.00000
    115     -10.9816      1.00000
    116     -10.9494      1.00000
    117     -10.4118      1.00000
    118     -10.4012      1.00000
    119     -10.3214      1.00000
    120     -10.2530      1.00000
    121     -10.2062      1.00000
    122     -10.1832      1.00000
    123     -10.1726      1.00000
    124     -10.1197      1.00000
    125     -10.1000      1.00000
    126     -10.0778      1.00000
    127     -10.0207      1.00000
    128      -9.9480      1.00000
    129      -9.7730      1.00000
    130      -9.7437      1.00000
    131      -9.7208      1.00000
    132      -9.6756      1.00000
    133      -9.6048      1.00000
    134      -9.5646      1.00000
    135      -9.5079      1.00000
    136      -9.4047      1.00000
    137      -9.3525      1.00000
    138      -9.2958      1.00000
    139      -9.2731      1.00000
    140      -9.2656      1.00000
    141      -9.0885      1.00000
    142      -9.0736      1.00000
    143      -9.0355      1.00000
    144      -9.0027      1.00000
    145      -8.9908      1.00000
    146      -8.9684      1.00000
    147      -8.8527      1.00000
    148      -8.8202      1.00000
    149      -8.7653      1.00000
    150      -8.7381      1.00000
    151      -8.7283      1.00000
    152      -8.6803      1.00000
    153      -8.6601      1.00000
    154      -8.6406      1.00000
    155      -8.5604      1.00000
    156      -8.5421      1.00000
    157      -8.5204      1.00000
    158      -8.4790      1.00000
    159      -8.4592      1.00000
    160      -8.4291      1.00000
    161      -8.3401      1.00000
    162      -8.3165      1.00000
    163      -8.2795      1.00000
    164      -8.2221      1.00000
    165      -7.8605      1.00000
    166      -7.8124      1.00000
    167      -7.7637      1.00000
    168      -7.7511      1.00000
    169      -7.7396      1.00000
    170      -7.7185      1.00000
    171      -7.7004      1.00000
    172      -7.6825      1.00000
    173      -7.5784      1.00000
    174      -7.5546      1.00000
    175      -7.5497      1.00000
    176      -7.5409      1.00000
    177      -7.5027      1.00000
    178      -7.4523      1.00000
    179      -7.4340      1.00000
    180      -7.4127      1.00000
    181      -7.3867      1.00000
    182      -7.3670      1.00000
    183      -7.2390      1.00000
    184      -7.1714      1.00000
    185      -7.1438      1.00000
    186      -7.0581      1.00000
    187      -7.0265      1.00000
    188      -6.9864      1.00000
    189      -6.5921      1.00000
    190      -6.5696      1.00000
    191      -6.5543      1.00000
    192      -6.5213      1.00000
    193      -6.5133      1.00000
    194      -6.4974      1.00000
    195      -6.2033      1.00000
    196      -6.1323      1.00000
    197      -6.1081      1.00000
    198      -6.0730      1.00000
    199      -6.0494      1.00000
    200      -6.0101      1.00000
    201      -5.9460      1.00000
    202      -5.9034      1.00000
    203      -5.8638      1.00000
    204      -5.8450      1.00000
    205      -5.8219      1.00000
    206      -5.8154      1.00000
    207      -5.7737      1.00000
    208      -5.7593      1.00000
    209      -5.7073      1.00000
    210      -5.5986      1.00000
    211      -5.5698      1.00000
    212      -5.5258      1.00000
    213      -5.4333      1.00000
    214      -5.3849      1.00000
    215      -5.3619      1.00000
    216      -5.3348      1.00000
    217      -5.3037      1.00000
    218      -5.2773      1.00000
    219      -5.2454      1.00000
    220      -5.2146      1.00000
    221      -5.1681      1.00000
    222      -5.1424      1.00000
    223      -5.1327      1.00000
    224      -5.1095      1.00000
    225      -5.0867      1.00000
    226      -5.0613      1.00000
    227      -5.0286      1.00000
    228      -4.9722      1.00000
    229      -4.9229      1.00000
    230      -4.8977      1.00000
    231      -4.8478      1.00000
    232      -4.8202      1.00000
    233      -4.8041      1.00000
    234      -4.7867      1.00000
    235      -4.7348      1.00000
    236      -4.7284      1.00000
    237      -4.6428      1.00000
    238      -4.5984      1.00000
    239      -4.5628      1.00000
    240      -4.5120      1.00000
    241      -4.4848      1.00000
    242      -4.4516      1.00000
    243      -4.4043      1.00000
    244      -4.3595      1.00000
    245      -4.3416      1.00000
    246      -4.3164      1.00000
    247      -4.2624      1.00000
    248      -4.2108      1.00000
    249      -4.1359      1.00000
    250      -4.0750      1.00000
    251      -4.0248      1.00000
    252      -4.0050      1.00000
    253      -3.9842      1.00000
    254      -3.9306      1.00000
    255      -3.9223      1.00000
    256      -3.9002      1.00000
    257      -3.8870      1.00000
    258      -3.8748      1.00000
    259      -3.8312      1.00000
    260      -3.7770      1.00000
    261      -3.7146      1.00000
    262      -3.6629      1.00000
    263      -3.6156      1.00000
    264      -3.5963      1.00000
    265      -3.5768      1.00000
    266      -3.5342      1.00000
    267      -3.5112      1.00000
    268      -3.4810      1.00000
    269      -3.4627      1.00000
    270      -3.4502      1.00000
    271      -3.4011      1.00000
    272      -3.3541      1.00000
    273      -3.2507      1.00000
    274      -3.1796      1.00000
    275      -3.1268      1.00000
    276      -3.1031      1.00000
    277      -3.0316      1.00000
    278      -2.9692      1.00000
    279      -2.7080      1.00000
    280      -2.6753      1.00000
    281      -2.6526      1.00000
    282      -2.6017      1.00000
    283      -2.5730      1.00000
    284      -2.4971      1.00000
    285      -2.4658      1.00000
    286      -2.4427      1.00000
    287      -2.3930      1.00000
    288      -2.3092      1.00000
    289      -2.2793      1.00000
    290      -2.2487      1.00000
    291      -1.7398      1.00000
    292      -1.7276      1.00000
    293      -1.6703      1.00000
    294      -1.6154      1.00000
    295      -1.5432      1.00000
    296      -1.4831      1.00000
    297      -0.5746      0.00000
    298      -0.3469      0.00000
    299      -0.2873      0.00000
    300      -0.2493      0.00000
    301      -0.2270      0.00000
    302      -0.1598      0.00000
    303      -0.1311      0.00000
    304       0.1179      0.00000
    305       0.3055      0.00000
    306       0.3553      0.00000
    307       0.3835      0.00000
    308       0.4450      0.00000
    309       0.4817      0.00000
    310       0.5026      0.00000
    311       0.5235      0.00000
    312       0.5355      0.00000
    313       0.5802      0.00000
    314       0.5926      0.00000
    315       0.6110      0.00000
    316       0.6225      0.00000
    317       0.7561      0.00000
    318       0.7881      0.00000
    319       0.8168      0.00000
    320       0.8403      0.00000
    321       0.8772      0.00000
    322       0.9034      0.00000
    323       0.9600      0.00000
    324       0.9718      0.00000
    325       0.9880      0.00000
    326       1.0156      0.00000
    327       1.3200      0.00000
    328       1.4897      0.00000
    329       1.5553      0.00000
    330       1.5875      0.00000
    331       1.6172      0.00000
    332       1.6633      0.00000
    333       1.6952      0.00000
    334       1.7827      0.00000
    335       1.8178      0.00000
    336       1.8408      0.00000
    337       1.8777      0.00000
    338       1.8979      0.00000
    339       1.9136      0.00000
    340       1.9718      0.00000
    341       2.0236      0.00000
    342       2.0841      0.00000
    343       2.1430      0.00000
    344       2.1885      0.00000
    345       2.2078      0.00000
    346       2.2446      0.00000
    347       2.2778      0.00000
    348       2.3209      0.00000
    349       2.3491      0.00000
    350       2.4208      0.00000
    351       2.7363      0.00000
    352       2.8428      0.00000
    353       2.9726      0.00000
    354       3.0165      0.00000
    355       3.1006      0.00000
    356       3.2547      0.00000
    357       3.3440      0.00000
    358       3.4488      0.00000
    359       3.5375      0.00000
    360       3.6861      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-45.791   0.029   0.010   9.406  -0.012  -0.004   0.020   0.051
  0.029 -45.974  -0.072  -0.012   9.479   0.029   0.006   0.004
  0.010  -0.072 -45.869  -0.004   0.029   9.438  -0.021   0.006
  9.406  -0.012  -0.004   4.842   0.004   0.002  -0.007  -0.018
 -0.012   9.479   0.029   0.004   4.816  -0.011  -0.003  -0.002
 -0.004   0.029   9.438   0.002  -0.011   4.833   0.008  -0.003
  0.020   0.006  -0.021  -0.007  -0.003   0.008  -5.861  -0.034
  0.051   0.004   0.006  -0.018  -0.002  -0.003  -0.034  -5.894
  0.000   0.100   0.009  -0.000  -0.037  -0.004  -0.004   0.012
  0.006   0.055   0.050  -0.003  -0.020  -0.018   0.010   0.006
 -0.025  -0.000   0.019   0.010  -0.000  -0.007   0.001  -0.020
  0.019   0.006  -0.021  -0.007  -0.002   0.008  -6.308  -0.034
  0.050   0.004   0.006  -0.017  -0.002  -0.002  -0.034  -6.339
  0.000   0.098   0.009  -0.000  -0.036  -0.004  -0.003   0.011
  0.006   0.054   0.049  -0.002  -0.020  -0.018   0.010   0.006
 -0.025  -0.000   0.019   0.010  -0.000  -0.006   0.001  -0.019
 -0.001  -0.023  -0.009  -0.000   0.006   0.002  -0.002  -0.006
 -0.002  -0.046  -0.019  -0.000   0.012   0.004  -0.004  -0.012
 pseudopotential strength for first ion, spin component:           2
-48.995   0.018   0.011  10.871  -0.006  -0.004   0.017   0.041
  0.018 -49.146  -0.056  -0.006  10.927   0.020  -0.001  -0.000
  0.011  -0.056 -49.055  -0.004   0.020  10.895   0.001  -0.001
 10.871  -0.006  -0.004   4.336   0.002   0.001  -0.005  -0.013
 -0.006  10.927   0.020   0.002   4.321  -0.006   0.001   0.001
 -0.004   0.020  10.895   0.001  -0.006   4.332  -0.004   0.001
  0.017  -0.001   0.001  -0.005   0.001  -0.004  -8.733  -0.042
  0.041  -0.000  -0.001  -0.013   0.001   0.001  -0.042  -8.811
 -0.001   0.046  -0.008   0.001  -0.008   0.005  -0.010   0.007
 -0.001   0.020   0.038   0.001  -0.002  -0.012   0.017   0.005
 -0.001  -0.002   0.018  -0.003   0.000  -0.006  -0.008  -0.004
  0.017  -0.001   0.001  -0.005   0.001  -0.003  -9.140  -0.042
  0.041  -0.000  -0.001  -0.012   0.001   0.001  -0.042  -9.217
 -0.001   0.045  -0.008   0.001  -0.008   0.005  -0.010   0.007
 -0.001   0.020   0.037   0.001  -0.002  -0.011   0.017   0.005
 -0.001  -0.002   0.017  -0.003   0.000  -0.005  -0.008  -0.004
 -0.000  -0.011  -0.005  -0.000   0.002   0.001  -0.002  -0.003
 -0.001  -0.020  -0.010  -0.001   0.004   0.002  -0.003  -0.005
 total augmentation occupancy for first ion, spin component:           1
  1.995  -0.000   0.000  -0.024  -0.000   0.000  -0.005  -0.006  -0.002  -0.002   0.000   0.005   0.005   0.002   0.001   0.003
 -0.000   1.995   0.000  -0.000  -0.022   0.001  -0.002   0.001  -0.012  -0.003  -0.001   0.001  -0.002   0.005  -0.001   0.001
  0.000   0.000   1.996   0.000   0.001  -0.022   0.005  -0.003   0.004  -0.009  -0.005  -0.003   0.002  -0.005   0.007   0.005
 -0.024  -0.000   0.000   0.123   0.006   0.006  -0.004   0.015  -0.006  -0.095   0.216   0.003  -0.018   0.011   0.091  -0.205
 -0.000  -0.022   0.001   0.006   0.087  -0.017  -0.095  -0.033  -0.382  -0.279  -0.026   0.089   0.032   0.346   0.247   0.024
  0.000   0.001  -0.022   0.006  -0.017   0.118   0.240  -0.103  -0.172  -0.057   0.022  -0.228   0.096   0.152   0.047  -0.020
 -0.005  -0.002   0.005  -0.004  -0.095   0.240   8.706  -2.129  -0.500   0.973  -1.212  -6.866   2.033   0.504  -0.924   1.144
 -0.006   0.001  -0.003   0.015  -0.033  -0.103  -2.129   4.517   0.541  -0.162   0.544   2.033  -2.774  -0.495   0.151  -0.525
 -0.002  -0.012   0.004  -0.006  -0.382  -0.172  -0.500   0.541   5.575   1.345   0.519   0.505  -0.495  -3.945  -1.351  -0.492
 -0.002  -0.003  -0.009  -0.095  -0.279  -0.057   0.973  -0.162   1.345   4.659  -0.276  -0.924   0.152  -1.351  -3.027   0.262
  0.000  -0.001  -0.005   0.216  -0.026   0.022  -1.212   0.544   0.519  -0.276   4.648   1.144  -0.526  -0.492   0.261  -2.960
  0.005   0.001  -0.003   0.003   0.089  -0.228  -6.866   2.033   0.505  -0.924   1.144   6.215  -1.967  -0.515   0.896  -1.103
  0.005  -0.002   0.002  -0.018   0.032   0.096   2.033  -2.774  -0.495   0.152  -0.526  -1.967   2.158   0.460  -0.141   0.524
  0.002   0.005  -0.005   0.011   0.346   0.152   0.504  -0.495  -3.945  -1.351  -0.492  -0.515   0.460   3.455   1.369   0.472
  0.001  -0.001   0.007   0.091   0.247   0.047  -0.924   0.151  -1.351  -3.027   0.261   0.896  -0.141   1.369   2.503  -0.256
  0.003   0.001   0.005  -0.205   0.024  -0.020   1.144  -0.525  -0.492   0.262  -2.960  -1.103   0.524   0.472  -0.256   2.413
  0.001   0.044   0.020  -0.006   0.059   0.026  -0.163  -0.203   0.377   0.367  -0.027   0.185   0.215  -0.463  -0.423  -0.017
 -0.001  -0.023  -0.011   0.000  -0.018  -0.006   0.008   0.015   0.076   0.043   0.056  -0.022  -0.034   0.001   0.018  -0.023
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.000   0.000   0.012   0.000   0.000  -0.001  -0.004  -0.001  -0.001   0.007   0.001   0.003   0.001   0.001  -0.006
  0.000   0.002  -0.000   0.000   0.010  -0.001  -0.001  -0.001  -0.017  -0.011   0.000   0.001   0.001   0.015   0.010  -0.000
  0.000  -0.000   0.003   0.000  -0.001   0.011   0.006  -0.001  -0.005  -0.004  -0.001  -0.005   0.001   0.005   0.003   0.001
  0.012   0.000   0.000  -0.016  -0.001  -0.001   0.006  -0.007  -0.003   0.030  -0.086  -0.009   0.004   0.003  -0.016   0.042
  0.000   0.010  -0.001  -0.001  -0.022  -0.001   0.035   0.017   0.192   0.139   0.005  -0.021  -0.008  -0.107  -0.077  -0.003
  0.000  -0.001   0.011  -0.001  -0.001  -0.017  -0.113   0.041   0.087   0.020   0.000   0.069  -0.027  -0.049  -0.013  -0.005
 -0.001  -0.001   0.006   0.006   0.035  -0.113  -5.688   1.126   0.189  -0.546   0.747   3.253  -0.857  -0.147   0.413  -0.574
 -0.004  -0.001  -0.001  -0.007   0.017   0.041   1.126  -3.579  -0.307   0.103  -0.327  -0.855   1.639   0.225  -0.084   0.251
 -0.001  -0.017  -0.005  -0.003   0.192   0.087   0.189  -0.307  -3.853  -0.496  -0.283  -0.146   0.226   1.828   0.360   0.209
 -0.001  -0.011  -0.004   0.030   0.139   0.020  -0.546   0.103  -0.496  -3.334   0.170   0.412  -0.083   0.361   1.453  -0.125
  0.007   0.000  -0.001  -0.086   0.005   0.000   0.747  -0.327  -0.283   0.170  -3.639  -0.574   0.251   0.209  -0.126   1.670
  0.001   0.001  -0.005  -0.009  -0.021   0.069   3.253  -0.855  -0.146   0.412  -0.574  -1.849   0.583   0.099  -0.277   0.399
  0.003   0.001   0.001   0.004  -0.008  -0.027  -0.857   1.639   0.226  -0.083   0.251   0.583  -0.762  -0.151   0.064  -0.166
  0.001   0.015   0.005   0.003  -0.107  -0.049  -0.147   0.225   1.828   0.361   0.209   0.099  -0.151  -0.822  -0.209  -0.135
  0.001   0.010   0.003  -0.016  -0.077  -0.013   0.413  -0.084   0.360   1.453  -0.126  -0.277   0.064  -0.209  -0.619   0.079
 -0.006  -0.000   0.001   0.042  -0.003  -0.005  -0.574   0.251   0.209  -0.125   1.670   0.399  -0.166  -0.135   0.079  -0.740
 -0.000   0.004   0.002   0.001   0.006   0.002  -0.006   0.002   0.032   0.012   0.068   0.012   0.009  -0.035  -0.022  -0.043
  0.000  -0.002  -0.001  -0.000   0.006   0.001   0.027   0.025  -0.156  -0.117  -0.062  -0.018  -0.011   0.094   0.068   0.033


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.203   6.184   4.947  11.333
  2        0.207   6.191   4.949  11.348
  3        0.205   6.187   4.948  11.340
  4        0.307   6.353   5.045  11.705
  5        0.207   6.191   4.949  11.347
  6        0.204   6.185   4.942  11.331
  7        0.204   6.186   4.945  11.335
  8        0.205   6.188   4.947  11.340
  9        0.201   6.182   4.945  11.327
 10        0.201   6.183   4.947  11.331
 11        0.208   6.192   4.945  11.344
 12        0.202   6.184   4.947  11.333
 13        0.637   0.048   0.000   0.685
 14        0.637   0.048   0.000   0.685
 15        0.637   0.048   0.000   0.685
 16        0.636   0.048   0.000   0.684
 17        0.637   0.048   0.000   0.684
 18        0.637   0.048   0.000   0.686
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.636   0.048   0.000   0.684
 25        0.630   0.047   0.000   0.677
 26        0.641   0.043   0.000   0.684
 27        0.641   0.043   0.000   0.684
 28        0.641   0.043   0.000   0.685
 29        0.860   1.777   0.000   2.637
 30        0.859   1.770   0.000   2.630
 31        0.859   1.774   0.000   2.633
 32        0.861   1.778   0.000   2.639
 33        0.858   1.769   0.000   2.627
 34        0.861   1.780   0.000   2.641
 35        0.849   1.715   0.000   2.564
 36        0.852   1.724   0.000   2.575
 37        0.851   1.720   0.000   2.571
 38        0.849   1.718   0.000   2.567
 39        0.849   1.715   0.000   2.565
 40        0.849   1.715   0.000   2.564
 41        0.873   1.782   0.000   2.655
 42        0.872   1.775   0.000   2.647
 43        0.873   1.781   0.000   2.654
 44        0.871   1.775   0.000   2.646
 45        0.871   1.776   0.000   2.647
 46        0.874   1.776   0.000   2.650
 47        0.861   1.689   0.000   2.549
 48        0.859   1.684   0.000   2.543
 49        0.860   1.688   0.000   2.548
 50        0.861   1.690   0.000   2.552
 51        0.861   1.690   0.000   2.551
 52        0.860   1.688   0.000   2.548
 53        0.860   1.777   0.000   2.638
 54        0.860   1.778   0.000   2.638
 55        0.860   1.778   0.000   2.638
 56        0.862   1.779   0.000   2.641
 57        0.861   1.772   0.000   2.632
 58        0.860   1.775   0.000   2.635
 59        0.851   1.720   0.000   2.571
 60        0.851   1.720   0.000   2.571
 61        0.851   1.717   0.000   2.568
 62        0.850   1.720   0.000   2.570
 63        0.851   1.718   0.000   2.569
 64        0.850   1.716   0.000   2.566
 65        0.873   1.779   0.000   2.652
 66        0.873   1.781   0.000   2.654
 67        0.873   1.780   0.000   2.653
 68        0.873   1.780   0.000   2.653
 69        0.873   1.780   0.000   2.653
 70        0.873   1.780   0.000   2.653
 71        0.861   1.689   0.000   2.550
 72        0.861   1.690   0.000   2.551
 73        0.861   1.689   0.000   2.550
 74        0.862   1.693   0.000   2.555
 75        0.860   1.688   0.000   2.548
 76        0.861   1.690   0.000   2.551
 77        0.841   1.807   0.000   2.648
 78        1.565   3.596   0.000   5.161
 79        1.565   3.579   0.000   5.145
 80        1.565   3.594   0.000   5.158
 81        1.565   3.597   0.000   5.162
 82        1.564   3.597   0.000   5.161
 83        1.568   3.599   0.000   5.166
 84        1.570   3.569   0.000   5.139
 85        1.570   3.575   0.000   5.145
 86        1.570   3.570   0.000   5.140
 87        1.569   3.572   0.000   5.141
 88        1.570   3.572   0.000   5.142
 89        1.570   3.556   0.000   5.127
 90        1.548   3.568   0.000   5.116
 91        1.548   3.577   0.000   5.126
 92        1.549   3.572   0.000   5.121
 93        1.549   3.562   0.000   5.111
 94        1.548   3.570   0.000   5.118
 95        1.554   3.546   0.000   5.100
 96        1.565   3.596   0.000   5.161
 97        1.565   3.596   0.000   5.161
 98        1.564   3.597   0.000   5.161
 99        1.568   3.592   0.000   5.160
100        1.565   3.594   0.000   5.160
101        1.565   3.602   0.000   5.167
102        1.570   3.570   0.000   5.140
103        1.570   3.571   0.000   5.141
104        1.570   3.571   0.000   5.141
105        1.570   3.572   0.000   5.142
106        1.569   3.569   0.000   5.138
107        1.569   3.571   0.000   5.140
108        1.548   3.572   0.000   5.120
109        1.549   3.571   0.000   5.120
110        1.548   3.569   0.000   5.117
111        1.548   3.572   0.000   5.120
112        1.548   3.570   0.000   5.118
113        1.548   3.572   0.000   5.120
114        1.602   3.309   0.000   4.912
------------------------------------------------
tot      112.724 292.609  59.456 464.789
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.033  -4.324  -4.386
  2       -0.030  -0.035  -4.313  -4.377
  3        0.029   0.033   4.317   4.380
  4        0.011   0.016   2.561   2.588
  5        0.029   0.036   4.307   4.372
  6        0.029   0.033   4.310   4.372
  7        0.029   0.033   4.315   4.377
  8        0.029   0.034   4.309   4.372
  9       -0.029  -0.033  -4.329  -4.391
 10       -0.029  -0.034  -4.324  -4.386
 11       -0.029  -0.034  -4.318  -4.381
 12       -0.029  -0.034  -4.324  -4.387
 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        0.001  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000  -0.000   0.000  -0.001
 26        0.000  -0.000   0.000   0.000
 27        0.000  -0.000   0.000  -0.000
 28        0.000  -0.000   0.000  -0.000
 29        0.000   0.002   0.000   0.002
 30       -0.001  -0.001   0.000  -0.001
 31        0.001   0.008   0.000   0.009
 32        0.001   0.007   0.000   0.007
 33       -0.001  -0.008   0.000  -0.009
 34       -0.000  -0.005   0.000  -0.005
 35        0.000   0.000   0.000   0.001
 36        0.000   0.000   0.000   0.000
 37        0.000   0.004   0.000   0.004
 38       -0.000   0.004   0.000   0.004
 39       -0.000  -0.004   0.000  -0.004
 40       -0.001  -0.003   0.000  -0.004
 41       -0.000   0.001   0.000   0.000
 42       -0.000  -0.001   0.000  -0.001
 43       -0.000  -0.005   0.000  -0.005
 44       -0.000  -0.006   0.000  -0.007
 45        0.000   0.005   0.000   0.006
 46       -0.000  -0.002   0.000  -0.002
 47       -0.002  -0.009   0.000  -0.011
 48       -0.003  -0.014   0.000  -0.016
 49       -0.002  -0.008   0.000  -0.010
 50       -0.002  -0.009   0.000  -0.011
 51        0.002   0.009   0.000   0.011
 52        0.002   0.011   0.000   0.013
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000  -0.002   0.000  -0.002
 55       -0.001  -0.006   0.000  -0.007
 56       -0.001  -0.008   0.000  -0.008
 57        0.001   0.003   0.000   0.004
 58        0.001   0.007   0.000   0.008
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.006   0.000  -0.006
 62       -0.000  -0.004   0.000  -0.004
 63       -0.000  -0.002   0.000  -0.002
 64       -0.000   0.004   0.000   0.004
 65        0.000   0.000   0.000   0.000
 66        0.000  -0.000   0.000  -0.000
 67       -0.000   0.001   0.000   0.001
 68        0.000   0.005   0.000   0.005
 69       -0.000  -0.007   0.000  -0.007
 70       -0.000  -0.005   0.000  -0.006
 71        0.002   0.010   0.000   0.012
 72        0.002   0.010   0.000   0.012
 73        0.002   0.010   0.000   0.012
 74        0.001   0.007   0.000   0.008
 75       -0.002  -0.009   0.000  -0.011
 76       -0.002  -0.011   0.000  -0.013
 77       -0.000  -0.002   0.000  -0.003
 78        0.000   0.011   0.000   0.012
 79       -0.006  -0.026   0.000  -0.032
 80        0.000   0.012   0.000   0.013
 81        0.000   0.014   0.000   0.015
 82       -0.000  -0.011   0.000  -0.011
 83       -0.001  -0.020   0.000  -0.021
 84       -0.003  -0.023   0.000  -0.026
 85       -0.003  -0.025   0.000  -0.029
 86       -0.003  -0.020   0.000  -0.024
 87       -0.003  -0.022   0.000  -0.025
 88        0.003   0.022   0.000   0.025
 89        0.001  -0.014   0.000  -0.013
 90       -0.001   0.000   0.000  -0.001
 91       -0.001  -0.001   0.000  -0.002
 92        0.001   0.001   0.000   0.002
 93       -0.001  -0.008   0.000  -0.009
 94       -0.001  -0.002   0.000  -0.003
 95       -0.002  -0.018   0.000  -0.020
 96       -0.000  -0.012   0.000  -0.012
 97       -0.000  -0.013   0.000  -0.013
 98       -0.000  -0.013   0.000  -0.013
 99       -0.001  -0.013   0.000  -0.014
100        0.000   0.013   0.000   0.013
101        0.000   0.013   0.000   0.014
102        0.003   0.022   0.000   0.025
103        0.004   0.025   0.000   0.028
104        0.003   0.022   0.000   0.026
105        0.003   0.018   0.000   0.021
106       -0.003  -0.022   0.000  -0.025
107       -0.003  -0.024   0.000  -0.028
108        0.001   0.000   0.000   0.001
109        0.001   0.001   0.000   0.002
110       -0.001  -0.005   0.000  -0.006
111       -0.001  -0.002   0.000  -0.004
112        0.001  -0.004   0.000  -0.003
113        0.001   0.001   0.000   0.002
114        0.002   0.178   0.000   0.180
------------------------------------------------
tot       -0.034   0.006  -1.813  -1.841
 
    FORLOC:  cpu time    0.0665: real time    0.0664
    FORNL :  cpu time   19.5473: real time   19.5726
    STRESS:  cpu time   23.0223: real time   23.0666
    FORCOR:  cpu time    0.4840: real time    0.4862
    OFIELD:  cpu time    0.0013: real time    0.0013

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -9.12858

 E6    (eV) :    -6.1028
 E8    (eV) :    -3.0258
 % E8        : 33.15
    FORVDW:  cpu time    0.6297: real time    0.6307

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   631.20314   631.20314   631.20314
  Ewald   55797.83720-11327.08341-10986.79205   197.89760  1253.96971  -193.04279
  Hartree 65736.02119  4854.51439  5315.22307   139.25118  1246.28836  -135.08592
  E(xc)   -2833.07741 -2848.62689 -2849.19502     0.17409    -0.11732    -0.23792
  Local  ************  -946.73867 -1750.76332  -334.61116 -2497.48430   328.45574
  n-local -1600.63902 -1562.11488 -1564.14521     2.58740    -1.14456     0.16413
  augment  1407.37796  1408.53225  1408.21475    -2.07710    -1.07273    -1.01209
  Kinetic  9578.73772  9793.06454  9797.43235    -3.94859    -0.90650     0.21912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.28053    -5.84206    -5.82839     0.00048     0.00749     0.00909
  -------------------------------------------------------------------------------------
  Total      -4.44885    -3.09160    -4.65069    -0.72609    -0.45985    -0.53065
  in kB      -2.52900    -1.75746    -2.64374    -0.41275    -0.26141    -0.30165
  external pressure =       -2.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2818.44
      direct lattice vectors                 reciprocal lattice vectors
    14.093500000  0.000000000  0.000000000     0.070954695  0.010952921  0.019000679
    -2.346022830 15.197894107  0.000000000     0.000000000  0.065798590  0.037978636
    -2.351261773 -7.595039543 13.158526453     0.000000000  0.000000000  0.075996351

  length of vectors
    14.093500000 15.377900000 15.374000000     0.074266823  0.075972569  0.075996351


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.430E+02 0.237E+03 0.716E+03   -.420E+02 -.237E+03 -.714E+03   -.103E+01 -.164E+00 -.215E+01
   0.152E+01 -.203E+03 -.781E+03   -.265E+01 0.203E+03 0.778E+03   0.111E+01 0.664E+00 0.281E+01
   0.483E+02 0.487E+03 -.551E+03   -.469E+02 -.486E+03 0.550E+03   -.137E+01 -.159E+01 0.129E+01
   0.148E+03 -.267E+03 0.410E+03   -.146E+03 0.271E+03 -.413E+03   -.221E+01 -.488E+01 0.281E+01
   -.336E+02 0.757E+03 0.127E+03   0.321E+02 -.755E+03 -.125E+03   0.147E+01 -.210E+01 -.124E+01
   0.323E+02 -.731E+03 -.134E+03   -.312E+02 0.729E+03 0.134E+03   -.116E+01 0.195E+01 0.908E+00
   0.381E+02 0.224E+03 0.658E+03   -.366E+02 -.224E+03 -.656E+03   -.143E+01 -.399E+00 -.208E+01
   -.103E+03 -.188E+03 -.771E+03   0.101E+03 0.187E+03 0.768E+03   0.155E+01 0.249E+00 0.222E+01
   0.351E+02 0.506E+03 -.583E+03   -.340E+02 -.504E+03 0.581E+03   -.116E+01 -.195E+01 0.146E+01
   -.864E+02 -.449E+03 0.582E+03   0.850E+02 0.448E+03 -.580E+03   0.143E+01 0.173E+01 -.176E+01
   -.766E+02 0.844E+03 0.108E+03   0.747E+02 -.842E+03 -.107E+03   0.197E+01 -.213E+01 -.122E+01
   0.450E+02 -.754E+03 -.149E+03   -.439E+02 0.752E+03 0.148E+03   -.106E+01 0.214E+01 0.106E+01
   0.550E+02 -.229E+02 -.414E+02   -.606E+02 0.242E+02 0.425E+02   0.565E+01 -.130E+01 -.109E+01
   -.544E+02 0.269E+02 0.394E+02   0.600E+02 -.282E+02 -.405E+02   -.565E+01 0.132E+01 0.111E+01
   -.543E+02 0.224E+02 -.421E+02   0.600E+02 -.227E+02 0.437E+02   -.566E+01 0.257E+00 -.164E+01
   0.592E+02 -.269E+02 0.390E+02   -.648E+02 0.272E+02 -.407E+02   0.565E+01 -.301E+00 0.170E+01
   -.499E+02 -.433E+02 0.422E+01   0.556E+02 0.448E+02 -.488E+01   -.567E+01 -.150E+01 0.660E+00
   0.555E+02 0.525E+02 0.714E+01   -.612E+02 -.541E+02 -.657E+01   0.571E+01 0.157E+01 -.582E+00
   0.547E+02 -.231E+02 -.410E+02   -.604E+02 0.244E+02 0.421E+02   0.566E+01 -.131E+01 -.106E+01
   -.551E+02 0.232E+02 0.399E+02   0.608E+02 -.245E+02 -.410E+02   -.566E+01 0.130E+01 0.106E+01
   -.552E+02 0.213E+02 -.489E+02   0.608E+02 -.216E+02 0.506E+02   -.565E+01 0.285E+00 -.169E+01
   0.478E+02 -.230E+02 0.310E+02   -.534E+02 0.233E+02 -.327E+02   0.566E+01 -.258E+00 0.169E+01
   -.589E+02 -.415E+02 0.598E+01   0.646E+02 0.430E+02 -.651E+01   -.569E+01 -.150E+01 0.529E+00
   0.543E+02 0.463E+02 0.108E+01   -.600E+02 -.478E+02 -.472E+00   0.566E+01 0.151E+01 -.601E+00
   0.217E+02 -.558E+02 0.498E+02   -.260E+02 0.522E+02 -.502E+02   0.433E+01 0.362E+01 0.364E+00
   0.589E+01 -.932E+02 0.743E+02   -.688E+01 0.975E+02 -.776E+02   0.102E+01 -.423E+01 0.333E+01
   -.463E+02 -.545E+02 0.603E+02   0.510E+02 0.520E+02 -.618E+02   -.464E+01 0.247E+01 0.153E+01
   -.734E+01 -.709E+02 0.105E+02   0.782E+01 0.727E+02 -.534E+01   -.469E+00 -.182E+01 -.513E+01
   0.277E+02 -.108E+03 0.253E+02   -.270E+02 0.109E+03 -.257E+02   -.649E+00 -.622E+00 0.442E+00
   -.245E+02 0.122E+03 -.278E+02   0.241E+02 -.123E+03 0.281E+02   0.376E+00 0.582E+00 -.357E+00
   0.377E+02 0.654E+02 0.679E+02   -.371E+02 -.661E+02 -.683E+02   -.567E+00 0.693E+00 0.372E+00
   -.322E+02 -.774E+02 -.903E+02   0.317E+02 0.782E+02 0.906E+02   0.570E+00 -.733E+00 -.304E+00
   -.163E+02 -.163E+02 0.119E+03   0.157E+02 0.162E+02 -.120E+03   0.628E+00 0.103E+00 0.103E+01
   0.231E+02 0.458E+02 -.877E+02   -.226E+02 -.457E+02 0.885E+02   -.554E+00 -.913E-01 -.867E+00
   0.624E+01 -.125E+03 0.114E+03   -.809E+01 0.130E+03 -.116E+03   0.185E+01 -.484E+01 0.184E+01
   -.484E+01 0.137E+03 -.117E+03   0.684E+01 -.142E+03 0.119E+03   -.201E+01 0.500E+01 -.188E+01
   0.336E+01 0.161E+03 0.479E+02   -.522E+01 -.165E+03 -.511E+02   0.186E+01 0.403E+01 0.326E+01
   0.207E+02 -.178E+03 -.898E+02   -.186E+02 0.183E+03 0.928E+02   -.211E+01 -.445E+01 -.310E+01
   0.119E+02 -.336E+02 -.162E+03   -.137E+02 0.327E+02 0.167E+03   0.185E+01 0.897E+00 -.505E+01
   -.280E+02 0.747E+02 0.198E+03   0.299E+02 -.736E+02 -.203E+03   -.184E+01 -.117E+01 0.496E+01
   0.101E+03 -.270E+02 -.864E+02   -.103E+03 0.278E+02 0.868E+02   0.205E+01 -.829E+00 -.401E+00
   -.968E+02 0.406E+02 0.805E+02   0.989E+02 -.415E+02 -.809E+02   -.209E+01 0.874E+00 0.380E+00
   -.102E+03 0.549E+02 -.750E+02   0.104E+03 -.547E+02 0.759E+02   -.206E+01 -.159E+00 -.933E+00
   0.118E+03 -.748E+02 0.519E+02   -.120E+03 0.749E+02 -.530E+02   0.204E+01 -.934E-01 0.111E+01
   -.873E+02 -.754E+02 -.386E+01   0.894E+02 0.761E+02 0.317E+01   -.204E+01 -.627E+00 0.710E+00
   0.949E+02 0.111E+03 0.467E+02   -.970E+02 -.112E+03 -.460E+02   0.216E+01 0.718E+00 -.685E+00
   -.382E+02 -.244E+03 0.665E+02   0.415E+02 0.248E+03 -.696E+02   -.336E+01 -.409E+01 0.310E+01
   0.534E+02 0.262E+03 -.672E+02   -.568E+02 -.266E+03 0.702E+02   0.342E+01 0.366E+01 -.296E+01
   -.351E+02 0.170E+03 0.170E+03   0.385E+02 -.175E+03 -.172E+03   -.339E+01 0.468E+01 0.208E+01
   0.397E+02 -.174E+03 -.186E+03   -.430E+02 0.179E+03 0.188E+03   0.328E+01 -.482E+01 -.185E+01
   -.393E+02 0.729E+02 -.229E+03   0.426E+02 -.722E+02 0.234E+03   -.335E+01 -.654E+00 -.520E+01
   0.611E+02 -.370E+02 0.256E+03   -.646E+02 0.363E+02 -.261E+03   0.352E+01 0.780E+00 0.508E+01
   0.262E+02 -.112E+03 0.240E+02   -.256E+02 0.113E+03 -.245E+02   -.609E+00 -.701E+00 0.512E+00
   -.302E+02 0.114E+03 -.299E+02   0.296E+02 -.114E+03 0.304E+02   0.639E+00 0.656E+00 -.489E+00
   0.170E+02 0.741E+02 0.704E+02   -.164E+02 -.749E+02 -.708E+02   -.603E+00 0.758E+00 0.364E+00
   -.202E+02 -.864E+02 -.128E+03   0.198E+02 0.872E+02 0.128E+03   0.383E+00 -.779E+00 -.119E+00
   -.479E+02 -.556E+01 0.133E+03   0.471E+02 0.576E+01 -.134E+03   0.797E+00 -.214E+00 0.726E+00
   0.292E+02 0.311E+02 -.104E+03   -.286E+02 -.310E+02 0.104E+03   -.589E+00 -.105E+00 -.734E+00
   0.680E+01 -.131E+03 0.111E+03   -.866E+01 0.136E+03 -.113E+03   0.186E+01 -.484E+01 0.188E+01
   -.114E+02 0.134E+03 -.122E+03   0.133E+02 -.139E+03 0.123E+03   -.182E+01 0.478E+01 -.178E+01
   0.134E+02 0.151E+03 0.322E+02   -.153E+02 -.155E+03 -.356E+02   0.191E+01 0.397E+01 0.334E+01
   -.233E+02 -.159E+03 -.669E+02   0.252E+02 0.163E+03 0.701E+02   -.186E+01 -.407E+01 -.327E+01
   -.119E+01 -.236E+02 -.149E+03   -.803E+00 0.230E+02 0.154E+03   0.199E+01 0.681E+00 -.515E+01
   -.505E+01 0.411E+02 0.173E+03   0.692E+01 -.401E+02 -.178E+03   -.186E+01 -.981E+00 0.513E+01
   0.980E+02 -.292E+02 -.868E+02   -.100E+03 0.302E+02 0.872E+02   0.203E+01 -.934E+00 -.341E+00
   -.101E+03 0.300E+02 0.814E+02   0.103E+03 -.309E+02 -.817E+02   -.206E+01 0.885E+00 0.365E+00
   -.950E+02 0.448E+02 -.102E+03   0.971E+02 -.447E+02 0.103E+03   -.211E+01 -.169E+00 -.889E+00
   0.805E+02 -.570E+02 0.472E+02   -.826E+02 0.569E+02 -.482E+02   0.215E+01 0.131E+00 0.992E+00
   -.115E+03 -.694E+02 0.108E+02   0.117E+03 0.703E+02 -.113E+02   -.206E+01 -.834E+00 0.513E+00
   0.998E+02 0.882E+02 0.201E+02   -.102E+03 -.890E+02 -.196E+02   0.203E+01 0.740E+00 -.542E+00
   -.405E+02 -.244E+03 0.621E+02   0.439E+02 0.249E+03 -.653E+02   -.337E+01 -.412E+01 0.318E+01
   0.352E+02 0.248E+03 -.662E+02   -.385E+02 -.253E+03 0.694E+02   0.337E+01 0.407E+01 -.319E+01
   -.464E+02 0.170E+03 0.165E+03   0.498E+02 -.174E+03 -.167E+03   -.338E+01 0.477E+01 0.201E+01
   0.294E+02 -.161E+03 -.228E+03   -.326E+02 0.166E+03 0.229E+03   0.318E+01 -.499E+01 -.137E+01
   -.394E+02 0.625E+02 -.242E+03   0.427E+02 -.618E+02 0.247E+03   -.331E+01 -.729E+00 -.502E+01
   0.102E+02 -.362E+02 0.253E+03   -.136E+02 0.357E+02 -.259E+03   0.345E+01 0.477E+00 0.519E+01
   -.236E+02 -.273E+03 0.194E+03   0.228E+02 0.272E+03 -.194E+03   0.878E+00 0.722E+00 0.106E+00
   -.280E+02 -.223E+03 0.303E+02   0.428E+02 0.194E+03 -.180E+02   -.149E+02 0.292E+02 -.123E+02
   0.514E+02 0.250E+03 -.203E+02   -.650E+02 -.219E+03 0.637E+01   0.137E+02 -.307E+02 0.140E+02
   -.257E+02 0.137E+03 0.156E+03   0.402E+02 -.113E+03 -.135E+03   -.144E+02 -.242E+02 -.204E+02
   0.385E+02 -.115E+03 -.204E+03   -.546E+02 0.894E+02 0.186E+03   0.161E+02 0.254E+02 0.180E+02
   -.250E+02 0.809E+02 -.196E+03   0.393E+02 -.762E+02 0.165E+03   -.142E+02 -.475E+01 0.310E+02
   0.822E+02 -.143E+03 0.193E+03   -.102E+03 0.146E+03 -.160E+03   0.195E+02 -.270E+01 -.323E+02
   0.948E+02 -.494E+03 -.266E+02   -.132E+03 0.516E+03 0.302E+02   0.371E+02 -.216E+02 -.366E+01
   -.789E+02 0.538E+03 0.297E+02   0.115E+03 -.561E+03 -.334E+02   -.359E+02 0.233E+02 0.360E+01
   0.989E+02 0.209E+03 0.441E+03   -.136E+03 -.216E+03 -.462E+03   0.370E+02 0.705E+01 0.213E+02
   -.813E+02 -.221E+03 -.456E+03   0.119E+03 0.228E+03 0.476E+03   -.373E+02 -.780E+01 -.200E+02
   0.943E+02 0.299E+03 -.396E+03   -.131E+03 -.315E+03 0.412E+03   0.370E+02 0.153E+02 -.166E+02
   0.118E+02 -.859E+02 0.454E+03   0.245E+02 0.902E+02 -.474E+03   -.363E+02 -.430E+01 0.200E+02
   -.467E+02 -.190E+03 0.332E+03   0.615E+02 0.164E+03 -.328E+03   -.148E+02 0.255E+02 -.363E+01
   0.467E+02 0.206E+03 -.334E+03   -.611E+02 -.181E+03 0.330E+03   0.144E+02 -.251E+02 0.342E+01
   -.451E+02 0.375E+03 -.478E+00   0.598E+02 -.359E+03 0.206E+02   -.147E+02 -.163E+02 -.201E+02
   0.116E+03 -.362E+03 -.887E+02   -.131E+03 0.346E+03 0.716E+02   0.154E+02 0.161E+02 0.171E+02
   -.374E+02 -.202E+03 -.321E+03   0.519E+02 0.213E+03 0.297E+03   -.145E+02 -.104E+02 0.240E+02
   0.261E+02 0.316E+03 0.336E+03   -.418E+02 -.329E+03 -.312E+03   0.157E+02 0.132E+02 -.233E+02
   -.304E+02 -.223E+03 0.186E+02   0.452E+02 0.194E+03 -.659E+01   -.148E+02 0.290E+02 -.120E+02
   0.208E+02 0.243E+03 -.164E+02   -.361E+02 -.215E+03 0.340E+01   0.153E+02 -.286E+02 0.130E+02
   -.333E+02 0.122E+03 0.177E+03   0.482E+02 -.968E+02 -.159E+03   -.149E+02 -.253E+02 -.184E+02
   0.338E+02 -.411E+02 -.287E+03   -.504E+02 0.141E+02 0.269E+03   0.165E+02 0.270E+02 0.173E+02
   -.332E+02 0.916E+02 -.207E+03   0.485E+02 -.882E+02 0.176E+03   -.153E+02 -.345E+01 0.316E+02
   -.161E+02 -.285E+02 0.194E+03   0.184E+01 0.244E+02 -.163E+03   0.143E+02 0.409E+01 -.313E+02
   0.878E+02 -.499E+03 -.353E+02   -.125E+03 0.521E+03 0.395E+02   0.369E+02 -.219E+02 -.415E+01
   -.938E+02 0.500E+03 0.236E+02   0.131E+03 -.521E+03 -.269E+02   -.371E+02 0.216E+02 0.324E+01
   0.795E+02 0.207E+03 0.406E+03   -.117E+03 -.215E+03 -.426E+03   0.372E+02 0.805E+01 0.203E+02
   -.107E+03 -.200E+03 -.502E+03   0.144E+03 0.208E+03 0.522E+03   -.368E+02 -.775E+01 -.207E+02
   0.891E+02 0.265E+03 -.411E+03   -.126E+03 -.279E+03 0.428E+03   0.372E+02 0.135E+02 -.169E+02
   -.131E+03 -.242E+03 0.427E+03   0.168E+03 0.256E+03 -.443E+03   -.370E+02 -.144E+02 0.166E+02
   -.432E+02 -.197E+03 0.317E+03   0.578E+02 0.171E+03 -.313E+03   -.146E+02 0.256E+02 -.399E+01
   0.344E+02 0.204E+03 -.352E+03   -.494E+02 -.178E+03 0.348E+03   0.150E+02 -.261E+02 0.353E+01
   -.398E+02 0.370E+03 -.274E+02   0.543E+02 -.354E+03 0.482E+02   -.144E+02 -.157E+02 -.208E+02
   0.842E+01 -.361E+03 -.202E+02   -.230E+02 0.345E+03 -.137E-01   0.145E+02 0.159E+02 0.202E+02
   -.522E+02 -.167E+03 -.311E+03   0.672E+02 0.176E+03 0.287E+03   -.150E+02 -.847E+01 0.243E+02
   0.454E+02 0.197E+03 0.334E+03   -.604E+02 -.206E+03 -.310E+03   0.151E+02 0.905E+01 -.237E+02
   -.116E+03 -.745E+03 0.434E+03   0.126E+03 0.766E+03 -.444E+03   -.105E+02 -.208E+02 0.100E+02
 -----------------------------------------------------------------------------------------------
   0.558E+00 0.200E+02 -.145E+02   0.426E-13 -.159E-11 -.125E-11   -.551E+00 -.200E+02 0.145E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.60442      3.33815      1.17502        -0.009701      0.011388      0.008234
     -0.23699      4.27246     11.97837        -0.000676     -0.003439     -0.001153
      0.24180      3.18770      3.08216        -0.007721      0.013601     -0.022343
      2.14911      4.61756      9.97884        -0.008365     -0.020764      0.014621
     -2.61831      2.70115     10.90085         0.005474      0.012773      0.004559
      4.93543      4.88282      2.29010        -0.004488     -0.016907      0.002143
      9.63321      3.31226      1.20795        -0.003477      0.008647      0.018475
      6.79251      4.27476     11.96503         0.003090     -0.001367     -0.010410
      7.29065      3.14903      3.11637        -0.003226      0.005329     -0.011692
      9.13090      4.41826     10.04950         0.005087     -0.012496      0.014639
      4.43401      2.69219     10.87604         0.006366      0.009701      0.004076
     12.00355      4.91397      2.27898        -0.003848     -0.010415      0.000786
     -0.00367      8.18644      0.41254         0.002068     -0.000563     -0.005531
      2.37408     -0.53943     12.67732        -0.000244      0.005768      0.000927
      2.36576     -0.08080      0.69200        -0.001916      0.000582     -0.002319
     -0.01792      7.69275     12.37909        -0.000753     -0.001536     -0.000961
      0.06280      4.40602      6.31372         0.007057     -0.007892     -0.000858
      2.26981      3.16170      6.85428        -0.007216      0.009882     -0.001471
      7.00944      8.15436      0.43803         0.004496     -0.000358      0.005004
      9.39512     -0.57522     12.73297         0.001866      0.000798      0.000330
      9.40647     -0.09809      0.66806        -0.005281     -0.000535     -0.013394
      7.02262      7.68980     12.44162         0.001676     -0.002253      0.002967
      7.01701      4.43791      6.34926        -0.006889      0.002080      0.001394
      9.40082      3.16509      6.87526         0.010282      0.005307      0.006897
      4.52910      7.26520      9.52418         0.020566      0.005798      0.005153
      5.16670      8.82251      8.92369         0.023836      0.003513      0.006043
      6.29525      7.47986      9.28380         0.019879      0.004080      0.016452
      5.46298      8.33659     10.61952         0.012423      0.007677      0.008168
      1.54170      6.72223      0.69279        -0.007469     -0.002888     -0.001961
      0.82804      0.92787     12.39431         0.003643     -0.002536     -0.001110
      6.21443      1.05659      0.37524        -0.005306     -0.000525     -0.001691
     -3.87925      6.53600     12.73627         0.001662      0.001591     -0.002051
     -1.47836      3.92654      7.73556         0.000262     -0.006155     -0.000554
      3.83237      3.62821      5.45694        -0.003826      0.008999     -0.000557
      2.91157      6.38611      0.44527        -0.003174     -0.000530     -0.001050
     -0.53622      1.25723     12.65424        -0.002198     -0.002669      0.000093
      0.54214      1.03875      0.81891        -0.003689      0.001123     -0.003284
      1.80882      6.57110     12.26122        -0.005342     -0.004892     -0.006406
     -1.77675      4.00787      5.28695         0.000974     -0.000881      0.001844
      4.07417      3.61404      7.90987         0.000741      0.007902     -0.001841
      1.03869      7.93943      0.21400        -0.003206     -0.001541     -0.001318
      1.33297     -0.29035     12.87826        -0.001087      0.002646     -0.000662
      1.32154     -0.03791      0.38470         0.000009      0.000797     -0.000838
      1.02356      7.64334     12.69467        -0.002816      0.000784     -0.008415
     -0.98337      4.12821      6.43749         0.012034     -0.001831      0.000203
      3.31402      3.44963      6.74727        -0.007698      0.012287      0.007227
      0.61078      5.85159      1.44536        -0.006939      0.005987     -0.001380
      1.75143      1.80409     11.61920         0.003130     -0.001782     -0.000331
      5.28486      2.13700      0.77294        -0.012410     -0.007698     -0.008907
     -2.95538      5.44049     12.37391         0.000625      0.000839      0.003406
      2.91795      3.40960      4.31854        -0.009890     -0.004290      0.002192
     -0.56537      4.11325      8.89011         0.008481      0.007301      0.004692
      8.55504      6.68997      0.72258        -0.000524     -0.003390      0.005579
      7.85025      0.88950     12.44929         0.002256      0.000137      0.004120
     13.26475      1.07081      0.40734        -0.005442     -0.000209      0.000693
      3.17077      6.53657     12.68714        -0.001954     -0.002849     -0.011665
      5.44890      3.98864      7.74222        -0.001134     -0.003641      0.003784
     10.94350      3.63975      5.46115         0.004697      0.000590     -0.001125
      9.92472      6.34991      0.48188         0.000200     -0.004169      0.007244
      6.48229      1.23409     12.69476         0.010082     -0.012929      0.007600
      7.57959      1.01818      0.80263        -0.005622     -0.004703     -0.009321
      8.84518      6.57072     12.31986         0.002614     -0.002079     -0.000873
      5.20528      3.99576      5.29113        -0.008652     -0.000284      0.002339
     11.23117      3.58397      7.90732         0.008979      0.002279     -0.002335
      8.05312      7.90853      0.24493        -0.001089      0.004008      0.001730
      8.35184     -0.32925     12.92684         0.002004      0.000674      0.004030
      8.36511     -0.05008      0.35149         0.002578     -0.000442     -0.008593
      8.06503      7.64644     12.75421        -0.002418     -0.000154      0.000735
      5.96800      4.16257      6.45298        -0.005729     -0.001716     -0.000775
     10.44768      3.44423      6.75672         0.007059      0.001194      0.005189
      7.63048      5.82014      1.48049        -0.010460      0.000246      0.003992
      8.77702      1.75608     11.69189         0.007389     -0.003916     -0.000795
     12.33495      2.15499      0.78698        -0.008154     -0.001731     -0.004847
      4.08433      5.42634     12.34489         0.007441     -0.001718      0.002785
     10.00840      3.42204      4.33143         0.001278     -0.001280      0.011262
      6.38789      4.19614      8.86605         0.002135      0.001160     -0.002801
      5.36437      7.97333      9.58914         0.021914      0.007741      0.008913
      1.05287      4.71463      1.87473         0.000317     -0.003842      0.000873
      1.33176      2.94586     11.18061        -0.001266      0.004638     -0.008291
      5.71962      3.05558      1.57567         0.000118     -0.003260     -0.002010
     -3.41812      4.48540     11.63491        -0.003877     -0.003974     -0.002136
      3.36436      3.63046      3.12331        -0.006024     -0.003401     -0.009707
     -1.07955      4.09749     10.06534         0.006400      0.016304      0.002073
     -0.59294      6.21758      1.65337        -0.009380     -0.000479      0.000402
      2.94524      1.40002     11.41915         0.010823      0.000096     -0.016696
      4.08660      2.15010      0.33819        -0.015414     -0.001856     -0.003636
     -1.74899      5.44947     12.78439         0.006784      0.004021      0.002263
      1.72120      3.02215      4.52000        -0.009599     -0.000969     -0.008315
      0.69278      4.29195      8.69405         0.007054     -0.005515      0.000376
      3.48929      5.23407      0.85905         0.001631      0.003607      0.002486
     -1.11456      2.41227     12.24981        -0.004147     -0.000549     -0.008553
      1.11888      1.97496      1.60499         0.002638      0.006487     -0.005316
      1.23443      5.60185     11.49733        -0.000619     -0.003440     -0.011137
     -1.21239      4.25145      4.08233         0.003444     -0.002785     -0.000992
      3.47049      3.36251      9.09841        -0.022282     -0.000020     -0.005054
      8.07507      4.68197      1.90642        -0.003934     -0.009988      0.001589
      8.32749      2.88245     11.24151         0.000352     -0.001269     -0.002421
     12.78332      3.10353      1.54478        -0.002274      0.004133      0.002211
      3.61558      4.45528     11.63721        -0.002384     -0.012678     -0.002535
     10.45416      3.59989      3.13104         0.004905     -0.001356     -0.001879
      5.95143      3.97588     10.06201        -0.014354      0.004556      0.009225
      6.43004      6.18872      1.69989        -0.011825     -0.003805     -0.003626
      9.98407      1.39358     11.49657         0.010023      0.001023      0.005133
     11.12747      2.14160      0.37895        -0.012269     -0.001837      0.000149
      5.28507      5.43088     12.77241         0.005111     -0.010000     -0.001337
      8.80344      3.06526      4.54860        -0.012783      0.000573      0.004748
      7.59002      4.56067      8.65307         0.004754     -0.005850     -0.002055
     10.50313      5.20013      0.89737         0.001849     -0.000553      0.002613
      5.91055      2.38949     12.29465         0.003804      0.004816     -0.000861
      8.15083      1.93530      1.61574        -0.002815      0.004469     -0.001735
      8.26998      5.63485     11.52969        -0.001936     -0.003587     -0.000358
      5.79717      4.18884      4.09294         0.001100     -0.007283     -0.004697
     10.63953      3.36898      9.10477         0.006908      0.008341      0.011133
      2.84992      5.95278      9.35960         0.012840      0.011982      0.003176
 -----------------------------------------------------------------------------------
    total drift:                                0.007532      0.023081     -0.003392


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -879.93180405 eV

  energy  without entropy=     -879.93180405  energy(sigma->0) =     -879.93180405
 


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


    POTLOK:  cpu time    0.5714: real time    0.5745


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


 stress matrix after NEB project (eV)
     -4.44885     -0.72609     -0.53065
     -0.72609     -3.09160     -0.45985
     -0.53065     -0.45985     -4.65069
  FORCES: max atom, RMS     0.027273    0.011621
  FORCE total and by dimension    0.124081    0.023836
  Stress total and by dimension    7.281464    4.650695
 writing wavefunctions
     LOOP+:  cpu time  177.4560: real time  178.3198
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.203   6.184   4.947  11.333
  2        0.207   6.191   4.949  11.348
  3        0.205   6.187   4.948  11.340
  4        0.307   6.353   5.045  11.705
  5        0.207   6.191   4.949  11.347
  6        0.204   6.185   4.942  11.331
  7        0.204   6.186   4.945  11.335
  8        0.205   6.188   4.947  11.340
  9        0.201   6.182   4.945  11.327
 10        0.201   6.183   4.947  11.331
 11        0.208   6.192   4.945  11.344
 12        0.202   6.184   4.947  11.333
 13        0.637   0.048   0.000   0.685
 14        0.637   0.048   0.000   0.685
 15        0.637   0.048   0.000   0.685
 16        0.636   0.048   0.000   0.684
 17        0.637   0.048   0.000   0.684
 18        0.637   0.048   0.000   0.686
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.636   0.048   0.000   0.684
 25        0.630   0.047   0.000   0.677
 26        0.641   0.043   0.000   0.684
 27        0.641   0.043   0.000   0.684
 28        0.641   0.043   0.000   0.685
 29        0.860   1.777   0.000   2.637
 30        0.859   1.770   0.000   2.630
 31        0.859   1.774   0.000   2.633
 32        0.861   1.778   0.000   2.639
 33        0.858   1.769   0.000   2.627
 34        0.861   1.780   0.000   2.641
 35        0.849   1.715   0.000   2.564
 36        0.852   1.724   0.000   2.575
 37        0.851   1.720   0.000   2.571
 38        0.849   1.718   0.000   2.567
 39        0.849   1.715   0.000   2.565
 40        0.849   1.715   0.000   2.564
 41        0.873   1.782   0.000   2.655
 42        0.872   1.775   0.000   2.647
 43        0.873   1.781   0.000   2.654
 44        0.871   1.775   0.000   2.646
 45        0.871   1.776   0.000   2.647
 46        0.874   1.776   0.000   2.650
 47        0.861   1.689   0.000   2.549
 48        0.859   1.684   0.000   2.543
 49        0.860   1.688   0.000   2.548
 50        0.861   1.690   0.000   2.552
 51        0.861   1.690   0.000   2.551
 52        0.860   1.688   0.000   2.548
 53        0.860   1.777   0.000   2.638
 54        0.860   1.778   0.000   2.638
 55        0.860   1.778   0.000   2.638
 56        0.862   1.779   0.000   2.641
 57        0.861   1.772   0.000   2.632
 58        0.860   1.775   0.000   2.635
 59        0.851   1.720   0.000   2.571
 60        0.851   1.720   0.000   2.571
 61        0.851   1.717   0.000   2.568
 62        0.850   1.720   0.000   2.570
 63        0.851   1.718   0.000   2.569
 64        0.850   1.716   0.000   2.566
 65        0.873   1.779   0.000   2.652
 66        0.873   1.781   0.000   2.654
 67        0.873   1.780   0.000   2.653
 68        0.873   1.780   0.000   2.653
 69        0.873   1.780   0.000   2.653
 70        0.873   1.780   0.000   2.653
 71        0.861   1.689   0.000   2.550
 72        0.861   1.690   0.000   2.551
 73        0.861   1.689   0.000   2.550
 74        0.862   1.693   0.000   2.555
 75        0.860   1.688   0.000   2.548
 76        0.861   1.690   0.000   2.551
 77        0.841   1.807   0.000   2.648
 78        1.565   3.596   0.000   5.161
 79        1.565   3.579   0.000   5.145
 80        1.565   3.594   0.000   5.158
 81        1.565   3.597   0.000   5.162
 82        1.564   3.597   0.000   5.161
 83        1.568   3.599   0.000   5.166
 84        1.570   3.569   0.000   5.139
 85        1.570   3.575   0.000   5.145
 86        1.570   3.570   0.000   5.140
 87        1.569   3.572   0.000   5.141
 88        1.570   3.572   0.000   5.142
 89        1.570   3.556   0.000   5.127
 90        1.548   3.568   0.000   5.116
 91        1.548   3.577   0.000   5.126
 92        1.549   3.572   0.000   5.121
 93        1.549   3.562   0.000   5.111
 94        1.548   3.570   0.000   5.118
 95        1.554   3.546   0.000   5.100
 96        1.565   3.596   0.000   5.161
 97        1.565   3.596   0.000   5.161
 98        1.564   3.597   0.000   5.161
 99        1.568   3.592   0.000   5.160
100        1.565   3.594   0.000   5.160
101        1.565   3.602   0.000   5.167
102        1.570   3.570   0.000   5.140
103        1.570   3.571   0.000   5.141
104        1.570   3.571   0.000   5.141
105        1.570   3.572   0.000   5.142
106        1.569   3.569   0.000   5.138
107        1.569   3.571   0.000   5.140
108        1.548   3.572   0.000   5.120
109        1.549   3.571   0.000   5.120
110        1.548   3.569   0.000   5.117
111        1.548   3.572   0.000   5.120
112        1.548   3.570   0.000   5.118
113        1.548   3.572   0.000   5.120
114        1.602   3.309   0.000   4.912
------------------------------------------------
tot      112.724 292.609  59.456 464.789
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.029  -0.033  -4.324  -4.386
  2       -0.030  -0.035  -4.313  -4.377
  3        0.029   0.033   4.317   4.380
  4        0.011   0.016   2.561   2.588
  5        0.029   0.036   4.307   4.372
  6        0.029   0.033   4.310   4.372
  7        0.029   0.033   4.315   4.377
  8        0.029   0.034   4.309   4.372
  9       -0.029  -0.033  -4.329  -4.391
 10       -0.029  -0.034  -4.324  -4.386
 11       -0.029  -0.034  -4.318  -4.381
 12       -0.029  -0.034  -4.324  -4.387
 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        0.001  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000  -0.000   0.000  -0.001
 26        0.000  -0.000   0.000   0.000
 27        0.000  -0.000   0.000  -0.000
 28        0.000  -0.000   0.000  -0.000
 29        0.000   0.002   0.000   0.002
 30       -0.001  -0.001   0.000  -0.001
 31        0.001   0.008   0.000   0.009
 32        0.001   0.007   0.000   0.007
 33       -0.001  -0.008   0.000  -0.009
 34       -0.000  -0.005   0.000  -0.005
 35        0.000   0.000   0.000   0.001
 36        0.000   0.000   0.000   0.000
 37        0.000   0.004   0.000   0.004
 38       -0.000   0.004   0.000   0.004
 39       -0.000  -0.004   0.000  -0.004
 40       -0.001  -0.003   0.000  -0.004
 41       -0.000   0.001   0.000   0.000
 42       -0.000  -0.001   0.000  -0.001
 43       -0.000  -0.005   0.000  -0.005
 44       -0.000  -0.006   0.000  -0.007
 45        0.000   0.005   0.000   0.006
 46       -0.000  -0.002   0.000  -0.002
 47       -0.002  -0.009   0.000  -0.011
 48       -0.003  -0.014   0.000  -0.016
 49       -0.002  -0.008   0.000  -0.010
 50       -0.002  -0.009   0.000  -0.011
 51        0.002   0.009   0.000   0.011
 52        0.002   0.011   0.000   0.013
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000  -0.002   0.000  -0.002
 55       -0.001  -0.006   0.000  -0.007
 56       -0.001  -0.008   0.000  -0.008
 57        0.001   0.003   0.000   0.004
 58        0.001   0.007   0.000   0.008
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.006   0.000  -0.006
 62       -0.000  -0.004   0.000  -0.004
 63       -0.000  -0.002   0.000  -0.002
 64       -0.000   0.004   0.000   0.004
 65        0.000   0.000   0.000   0.000
 66        0.000  -0.000   0.000  -0.000
 67       -0.000   0.001   0.000   0.001
 68        0.000   0.005   0.000   0.005
 69       -0.000  -0.007   0.000  -0.007
 70       -0.000  -0.005   0.000  -0.006
 71        0.002   0.010   0.000   0.012
 72        0.002   0.010   0.000   0.012
 73        0.002   0.010   0.000   0.012
 74        0.001   0.007   0.000   0.008
 75       -0.002  -0.009   0.000  -0.011
 76       -0.002  -0.011   0.000  -0.013
 77       -0.000  -0.002   0.000  -0.003
 78        0.000   0.011   0.000   0.012
 79       -0.006  -0.026   0.000  -0.032
 80        0.000   0.012   0.000   0.013
 81        0.000   0.014   0.000   0.015
 82       -0.000  -0.011   0.000  -0.011
 83       -0.001  -0.020   0.000  -0.021
 84       -0.003  -0.023   0.000  -0.026
 85       -0.003  -0.025   0.000  -0.029
 86       -0.003  -0.020   0.000  -0.024
 87       -0.003  -0.022   0.000  -0.025
 88        0.003   0.022   0.000   0.025
 89        0.001  -0.014   0.000  -0.013
 90       -0.001   0.000   0.000  -0.001
 91       -0.001  -0.001   0.000  -0.002
 92        0.001   0.001   0.000   0.002
 93       -0.001  -0.008   0.000  -0.009
 94       -0.001  -0.002   0.000  -0.003
 95       -0.002  -0.018   0.000  -0.020
 96       -0.000  -0.012   0.000  -0.012
 97       -0.000  -0.013   0.000  -0.013
 98       -0.000  -0.013   0.000  -0.013
 99       -0.001  -0.013   0.000  -0.014
100        0.000   0.013   0.000   0.013
101        0.000   0.013   0.000   0.014
102        0.003   0.022   0.000   0.025
103        0.004   0.025   0.000   0.028
104        0.003   0.022   0.000   0.026
105        0.003   0.018   0.000   0.021
106       -0.003  -0.022   0.000  -0.025
107       -0.003  -0.024   0.000  -0.028
108        0.001   0.000   0.000   0.001
109        0.001   0.001   0.000   0.002
110       -0.001  -0.005   0.000  -0.006
111       -0.001  -0.002   0.000  -0.004
112        0.001  -0.004   0.000  -0.003
113        0.001   0.001   0.000   0.002
114        0.002   0.178   0.000   0.180
------------------------------------------------
tot       -0.034   0.006  -1.813  -1.841
 

 total amount of memory used by VASP on root node   207857. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      31331. kBytes
   fftplans  :      10154. kBytes
   grid      :      29418. kBytes
   one-center:        373. kBytes
   wavefun   :     106581. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      371.198
                            User time (sec):      324.203
                          System time (sec):       46.994
                         Elapsed time (sec):      374.760
  
                   Maximum memory used (kb):      420088.
                   Average memory used (kb):           0.
  
                          Minor page faults:        85383
                          Major page faults:            8
                 Voluntary context switches:         8959
