 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.11  13:39:33
 running on   40 total cores
 distrk:  each k-point on   40 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Sc_sv 07Sep2000               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Sc_sv 07Sep2000               
   VRHFIN =Sc: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1273.2868 eV,   93.5839 Ry                                         
                                                                                
   TITEL  = PAW_PBE Sc_sv 07Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   44.956; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.700; RWIGS  =    1.429    wigner-seitz radius (au A)           
   ENMAX  =  222.660; ENMIN  =  166.995 eV                                      
   RCLOC  =    1.805    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  443.063                                                            
   RMAX   =    2.551    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.650    radius for radial grids                                 
   RDEPT  =    2.038    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4394.2533   2.0000                                         
     2  0  0.50      -471.0040   2.0000                                         
     2  1  1.50      -384.9788   6.0000                                         
     3  0  0.50       -52.1410   2.0000                                         
     4  0  0.50        -3.5584   1.0000                                         
     3  1  1.50       -30.8841   6.0000                                         
     3  2  2.50        -1.3655   2.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -52.1409870     23  1.800                                             
     0     -3.5583698     23  2.500                                             
     1    -30.8840697     23  2.300                                             
     1      4.0817478     23  2.300                                             
     2     -1.3655397     23  2.500                                             
     2      0.3564476     23  2.500                                             
  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
  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
    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 Sc_sv 07Sep2000               :
 energy of atom  1       EATOM=-1273.2868
 kinetic energy error for atom=    0.0025 (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: Sc  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: Sc  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.511  0.248  0.749- 110 1.98  82 2.12  97 2.13 101 2.13 106 2.14  92 2.14
   2  0.245  0.511  0.750- 108 2.06 106 2.12  98 2.12  83 2.13 100 2.13  91 2.13
   3  0.261  0.260  0.750- 106 1.89  99 2.12  84 2.12  93 2.12 102 2.13
   4  0.515  0.747  0.250- 107 1.92 104 2.09  89 2.09  94 2.12  85 2.12   5 3.31
   5  0.748  0.513  0.250- 107 1.92  86 2.09  95 2.09  88 2.12 103 2.13   4 3.31
   6  0.762  0.763  0.251- 109 1.92  96 2.13  87 2.15  90 2.15 105 2.15 107 2.26
   7  0.623  0.326  0.559-  34 1.09
   8  0.050  0.622  0.562-  35 1.09
   9  0.323  0.047  0.563-  36 1.09
  10  0.375  0.677  0.065-  37 1.09
  11  0.953  0.369  0.062-  38 1.09
  12  0.675  0.949  0.059-  39 1.09
  13  0.676  0.374  0.438-  40 1.09
  14  0.372  0.947  0.441-  41 1.09
  15  0.949  0.674  0.441-  42 1.09
  16  0.322  0.629  0.944-  43 1.09
  17  0.624  0.050  0.938-  44 1.09
  18  0.053  0.318  0.940-  45 1.09
  19  0.373  0.675  0.434-  46 1.09
  20  0.952  0.368  0.439-  47 1.09
  21  0.674  0.951  0.440-  48 1.09
  22  0.622  0.324  0.941-  49 1.09
  23  0.047  0.625  0.937-  50 1.09
  24  0.323  0.047  0.939-  51 1.09
  25  0.320  0.627  0.555-  52 1.09
  26  0.624  0.050  0.562-  53 1.09
  27  0.053  0.317  0.559-  54 1.09
  28  0.675  0.373  0.062-  55 1.09
  29  0.373  0.946  0.060-  56 1.09
  30  0.947  0.675  0.059-  57 1.09
  31  0.200  0.719  0.733- 108 0.97
  32  0.910  0.832  0.231- 109 0.97
  33  0.744  0.148  0.770- 110 0.97
  34  0.569  0.402  0.531-   7 1.09  40 1.39  59 1.40
  35  0.028  0.567  0.534-   8 1.09  42 1.39  61 1.40
  36  0.399  0.025  0.535-   9 1.09  41 1.39  63 1.40
  37  0.428  0.600  0.037-  10 1.09  43 1.39  65 1.40
  38  0.974  0.424  0.034-  11 1.09  45 1.39  67 1.40
  39  0.598  0.971  0.032-  12 1.09  44 1.39  69 1.40
  40  0.598  0.429  0.464-  13 1.09  34 1.39  71 1.40
  41  0.427  0.970  0.468-  14 1.09  36 1.39  73 1.40
  42  0.972  0.596  0.468-  15 1.09  35 1.39  75 1.40
  43  0.399  0.574  0.971-  16 1.09  37 1.39  77 1.40
  44  0.570  0.026  0.965-  17 1.09  39 1.39  79 1.40
  45  0.029  0.396  0.967-  18 1.09  38 1.39  81 1.40
  46  0.426  0.599  0.462-  19 1.09  52 1.39  71 1.40
  47  0.974  0.423  0.466-  20 1.09  54 1.39  75 1.40
  48  0.597  0.972  0.467-  21 1.09  53 1.39  73 1.40
  49  0.568  0.401  0.969-  22 1.09  55 1.39  77 1.40
  50  0.026  0.570  0.965-  23 1.09  57 1.39  81 1.40
  51  0.400  0.025  0.965-  24 1.09  56 1.39  79 1.40
  52  0.397  0.572  0.529-  25 1.09  46 1.39  59 1.40
  53  0.570  0.027  0.535-  26 1.09  48 1.39  63 1.40
  54  0.030  0.395  0.533-  27 1.09  47 1.39  61 1.40
  55  0.598  0.428  0.036-  28 1.09  49 1.39  65 1.40
  56  0.428  0.970  0.032-  29 1.09  51 1.39  69 1.40
  57  0.971  0.597  0.032-  30 1.09  50 1.39  67 1.40
  58  0.438  0.445  0.635-  82 1.27 100 1.28  59 1.49
  59  0.469  0.474  0.564-  52 1.40  34 1.40  58 1.49
  60  0.119  0.436  0.638-  83 1.27 102 1.28  61 1.49
  61  0.057  0.467  0.567-  54 1.40  35 1.40  60 1.49
  62  0.440  0.115  0.640- 101 1.27  84 1.28  63 1.49
  63  0.471  0.053  0.569-  36 1.40  53 1.40  62 1.49
  64  0.560  0.558  0.141- 103 1.28  85 1.28  65 1.49
  65  0.527  0.527  0.070-  55 1.40  37 1.40  64 1.49
  66  0.885  0.555  0.139- 105 1.27  86 1.29  67 1.49
  67  0.945  0.525  0.067-  38 1.40  57 1.40  66 1.49
  68  0.557  0.883  0.138-  87 1.27 104 1.29  69 1.49
  69  0.527  0.943  0.066-  56 1.40  39 1.40  68 1.49
  70  0.559  0.558  0.359-  88 1.28  94 1.28  71 1.49
  71  0.527  0.527  0.429-  40 1.40  46 1.40  70 1.49
  72  0.555  0.885  0.362-  96 1.27  89 1.29  73 1.49
  73  0.525  0.944  0.434-  41 1.40  48 1.40  72 1.49
  74  0.883  0.555  0.362-  90 1.27  95 1.29  75 1.49
  75  0.945  0.524  0.433-  47 1.40  42 1.40  74 1.49
  76  0.438  0.445  0.865-  97 1.27  91 1.28  77 1.49
  77  0.469  0.474  0.936-  43 1.40  49 1.40  76 1.49
  78  0.439  0.117  0.861-  92 1.27  99 1.28  79 1.49
  79  0.471  0.054  0.932-  51 1.40  44 1.40  78 1.49
  80  0.116  0.438  0.861-  98 1.27  93 1.28  81 1.49
  81  0.055  0.469  0.932-  45 1.40  50 1.40  80 1.49
  82  0.503  0.352  0.663-  58 1.27   1 2.12
  83  0.144  0.503  0.666-  60 1.27   2 2.13
  84  0.348  0.140  0.668-  62 1.28   3 2.12
  85  0.494  0.650  0.169-  64 1.28   4 2.12
  86  0.861  0.486  0.168-  66 1.29   5 2.09
  87  0.649  0.857  0.165-  68 1.27   6 2.15
  88  0.652  0.492  0.331-  70 1.28   5 2.12
  89  0.487  0.860  0.333-  72 1.29   4 2.09
  90  0.856  0.648  0.335-  74 1.27   6 2.15
  91  0.347  0.513  0.835-  76 1.28   2 2.13
  92  0.505  0.144  0.833-  78 1.27   1 2.14
  93  0.142  0.346  0.832-  80 1.28   3 2.12
  94  0.493  0.650  0.331-  70 1.28   4 2.12
  95  0.860  0.487  0.333-  74 1.29   5 2.09
  96  0.646  0.860  0.333-  72 1.27   6 2.13
  97  0.503  0.354  0.835-  76 1.27   1 2.13
  98  0.142  0.505  0.832-  80 1.27   2 2.12
  99  0.347  0.142  0.833-  78 1.28   3 2.12
 100  0.349  0.514  0.666-  58 1.28   2 2.13
 101  0.506  0.141  0.668-  62 1.27   1 2.13
 102  0.144  0.343  0.666-  60 1.28   3 2.13
 103  0.652  0.491  0.168-  64 1.28   5 2.13
 104  0.489  0.860  0.167-  68 1.29   4 2.09
 105  0.859  0.647  0.167-  66 1.27   6 2.15
 106  0.337  0.339  0.750-   3 1.89   2 2.12   1 2.14
 107  0.670  0.669  0.250-   5 1.92   4 1.92   6 2.26
 108  0.164  0.679  0.749-  31 0.97   2 2.06
 109  0.844  0.837  0.250-  32 0.97   6 1.92
 110  0.671  0.183  0.752-  33 0.97   1 1.98
 

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
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035275 -0.020143 -0.000090      1.000000
  0.000000  0.040741  0.000054      1.000000
  0.035275  0.020598 -0.000036      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    288
   number of dos      NEDOS =    301   number of ions     NIONS =    110
   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=  23106
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  140
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  280
   support grid    NGXF=   216 NGYF=  216 NGZF=  280
   ions per type =               6  27  48  29
 NGX,Y,Z   is equivalent  to a cutoff of  12.67, 12.70, 12.86 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.33, 25.41, 25.72 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   105 NGY =  105 NGZ =  135
 SYSTEM =  unknown system                          
 POSCAR =  Sc  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.  26.35 26.28 33.65*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=  -0.459E-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 =  44.96  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  11.00  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 =     459.0000    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 =  0.87E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.62       193.15
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.861621  1.628228 10.100846  0.742391
  Thomas-Fermi vector in A             =   1.979302
 
 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           58
 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 :     3148.39
      direct lattice vectors                 reciprocal lattice vectors
    14.174200000  0.000000000  0.000000000     0.070550719 -0.040285821 -0.000179348
     7.007995766 12.272783084  0.000000000     0.000000000  0.081481111  0.000107719
     0.032346290 -0.023926653 18.098655279     0.000000000  0.000000000  0.055252724

  length of vectors
    14.174200000 14.132700000 18.098700000     0.081242744  0.081481182  0.055252724


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3148.39
      direct lattice vectors                 reciprocal lattice vectors
    14.174200000  0.000000000  0.000000000     0.070550719 -0.040285821 -0.000179348
     7.007995766 12.272783084  0.000000000     0.000000000  0.081481111  0.000107719
     0.032346290 -0.023926653 18.098655279     0.000000000  0.000000000  0.055252724

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03527536 -0.02014291 -0.00008967       0.250
   0.00000000  0.04074056  0.00005386       0.250
   0.03527536  0.02059765 -0.00003581       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.51077950  0.24796562  0.74930152
   0.24534163  0.51092884  0.74974410
   0.26149861  0.25993494  0.75042426
   0.51462807  0.74673713  0.25004841
   0.74753346  0.51318034  0.24997051
   0.76150779  0.76252604  0.25063022
   0.62332073  0.32580059  0.55920563
   0.05049123  0.62215102  0.56190362
   0.32271181  0.04678599  0.56273186
   0.37483426  0.67712295  0.06490814
   0.95321601  0.36861714  0.06177918
   0.67511263  0.94897474  0.05897620
   0.67610283  0.37435187  0.43797784
   0.37214736  0.94749420  0.44096315
   0.94879384  0.67373687  0.44120239
   0.32175357  0.62880466  0.94385300
   0.62443238  0.04962642  0.93762933
   0.05304518  0.31836526  0.94027980
   0.37258558  0.67541373  0.43408253
   0.95164253  0.36838004  0.43877238
   0.67359680  0.95076408  0.43973101
   0.62166177  0.32426788  0.94118318
   0.04710274  0.62508716  0.93699171
   0.32267919  0.04733617  0.93856034
   0.31996949  0.62658847  0.55521252
   0.62433040  0.04953767  0.56192683
   0.05339108  0.31684903  0.55918409
   0.67483554  0.37256081  0.06218860
   0.37336939  0.94644499  0.05951547
   0.94741860  0.67532252  0.05879884
   0.19972830  0.71948329  0.73316994
   0.91017712  0.83202388  0.23148239
   0.74434506  0.14809255  0.77017600
   0.56924695  0.40173635  0.53091790
   0.02829567  0.56749747  0.53427174
   0.39934120  0.02492331  0.53531767
   0.42778587  0.60003867  0.03738013
   0.97435661  0.42394648  0.03398761
   0.59834987  0.97095200  0.03189961
   0.59822137  0.42851505  0.46401016
   0.42653647  0.97037867  0.46796957
   0.97224800  0.59593572  0.46766955
   0.39858013  0.57357092  0.97052735
   0.57039300  0.02642584  0.96497501
   0.02926043  0.39625665  0.96678288
   0.42639736  0.59898565  0.46186691
   0.97382998  0.42314648  0.46621419
   0.59721743  0.97215708  0.46738279
   0.56846819  0.40105377  0.96904382
   0.02603892  0.56982263  0.96501147
   0.39961861  0.02508962  0.96542808
   0.39747554  0.57222896  0.52877962
   0.57005533  0.02657149  0.53480437
   0.02986692  0.39472130  0.53283130
   0.59766878  0.42761764  0.03588167
   0.42755598  0.96956684  0.03232947
   0.97120159  0.59744490  0.03224880
   0.43827366  0.44463617  0.63540909
   0.46884383  0.47363281  0.56350043
   0.11895652  0.43586490  0.63800596
   0.05724980  0.46681592  0.56717031
   0.44009564  0.11521205  0.63997572
   0.47090035  0.05337201  0.56895166
   0.55984077  0.55781104  0.14058945
   0.52741945  0.52726602  0.07027704
   0.88486728  0.55523984  0.13867826
   0.94516582  0.52461085  0.06708675
   0.55728620  0.88265083  0.13759310
   0.52686505  0.94256119  0.06599385
   0.55904127  0.55792380  0.35891893
   0.52688049  0.52726431  0.42924791
   0.55539217  0.88450493  0.36181970
   0.52544215  0.94401045  0.43363829
   0.88307088  0.55547003  0.36248936
   0.94471893  0.52387699  0.43335098
   0.43785702  0.44549120  0.86459738
   0.46895324  0.47408151  0.93617397
   0.43922901  0.11697511  0.86096838
   0.47074907  0.05405203  0.93154821
   0.11646989  0.43837365  0.86074351
   0.05532318  0.46905009  0.93201399
   0.50349322  0.35222412  0.66286582
   0.14445594  0.50265051  0.66622961
   0.34784327  0.14037927  0.66847232
   0.49398817  0.65030458  0.16914240
   0.86135384  0.48638785  0.16770086
   0.64898706  0.85681837  0.16533825
   0.65159153  0.49152242  0.33092845
   0.48722515  0.86024479  0.33300540
   0.85581801  0.64822176  0.33540282
   0.34740192  0.51317910  0.83529576
   0.50506765  0.14355678  0.83301216
   0.14168139  0.34586164  0.83233035
   0.49327703  0.65048977  0.33058478
   0.86003360  0.48661304  0.33294794
   0.64647816  0.85992086  0.33319326
   0.50305184  0.35406136  0.83540019
   0.14173057  0.50526090  0.83243919
   0.34668578  0.14216605  0.83309062
   0.34906778  0.51395582  0.66571189
   0.50627238  0.14137139  0.66789382
   0.14440364  0.34340017  0.66644509
   0.65247862  0.49141439  0.16810531
   0.48851457  0.85961670  0.16714667
   0.85916465  0.64708715  0.16677095
   0.33729349  0.33857126  0.75027729
   0.67037858  0.66925233  0.24987271
   0.16446553  0.67858303  0.74863683
   0.84354516  0.83731061  0.24957711
   0.67063573  0.18318008  0.75185586
 
 position of ions in cartesian coordinates  (Angst):
   9.00187000  3.02530000 13.56135000
   7.08236000  6.25258000 13.56936000
   5.55243000  3.17217000 13.58167000
  12.53566000  9.15856000  4.52554000
  14.20014000  6.29217000  4.52413000
  16.14565000  9.35232000  4.53607000
  11.13637000  3.98510000 10.12087000
   5.09388000  7.62208000 10.16970000
   4.92026000  0.56073000 10.18469000
  10.06035000  8.30863000  1.17475000
  16.09634000  4.52248000  1.11812000
  16.22150000 11.64515000  1.06739000
  12.22084000  4.58386000  7.92681000
  11.92919000 11.61784000  7.98084000
  18.18421000  8.25807000  7.98517000
   8.99779000  7.69460000 17.08247000
   9.22894000  0.58662000 16.96983000
   3.01339000  3.88473000 17.01780000
  10.02844000  8.27882000  7.85631000
  16.08457000  4.51055000  7.94119000
  16.22487000 11.65800000  7.95854000
  11.11447000  3.95715000 17.03415000
   5.07856000  7.64914000 16.95829000
   4.93581000  0.55849000 16.98668000
   8.94440000  7.67670000 10.04860000
   9.21472000  0.59452000 10.17012000
   2.99534000  3.87524000 10.12048000
  12.17817000  4.57087000  1.12553000
  11.92682000 11.61409000  1.07715000
  18.16346000  8.28668000  1.06418000
   7.89684000  8.81252000 13.26939000
  18.73934000 10.20571000  4.18952000
  11.61324000  1.79908000 13.93915000
  10.90116000  4.91772000  9.60890000
   4.39537000  6.95199000  9.66960000
   5.85232000  0.29307000  9.68853000
  10.26980000  7.36325000  0.67653000
  16.78284000  5.20219000  0.61513000
  15.28659000 11.91552000  0.57734000
  11.49735000  5.24797000  8.39796000
  12.86136000 11.89805000  8.46962000
  17.97228000  7.30260000  8.46419000
   9.70053000  7.01609000 17.56524000
   8.30127000  0.30123000 17.46475000
   3.22298000  4.84004000 17.49747000
  10.25647000  7.34017000  8.35917000
  16.78375000  5.18203000  8.43785000
  15.29307000 11.91989000  8.45900000
  10.89951000  4.89886000 17.53839000
   4.39361000  6.97022000 17.46541000
   5.87133000  0.28482000 17.47295000
   9.66118000  7.01019000  9.57020000
   8.28359000  0.31331000  9.67924000
   3.20678000  4.83158000  9.64353000
  11.46938000  5.24720000  0.64941000
  12.85603000 11.89851000  0.58512000
  17.95394000  7.33154000  0.58366000
   9.34874000  5.44172000 11.50005000
   9.98293000  5.79931000 10.19860000
   4.76129000  5.33401000 11.54705000
   4.10126000  5.71556000 10.26502000
   7.06611000  1.39866000 11.58270000
   7.06707000  0.64141000 10.29726000
  11.84898000  6.84253000  2.54448000
  11.17310000  6.46934000  1.27192000
  16.43789000  6.81102000  2.50989000
  17.07561000  6.43683000  1.21418000
  14.08915000 10.82929000  2.49025000
  14.07549000 11.56627000  1.19440000
  11.84550000  6.83869000  6.49595000
  11.17706000  6.46073000  7.76881000
  14.08255000 10.84668000  6.54845000
  14.07737000 11.57526000  7.84827000
  16.42128000  6.80849000  6.56057000
  17.07598000  6.41906000  7.84307000
   9.35624000  5.44673000 15.64805000
   9.99968000  5.79590000 16.94349000
   7.07333000  1.41501000 15.58237000
   7.08142000  0.64108000 16.85977000
   4.75083000  5.35947000 15.57830000
   4.10141000  5.73425000 16.86820000
   9.62644000  4.30691000 11.99698000
   5.59167000  6.15298000 12.05786000
   5.93580000  1.70685000 12.09845000
  11.56469000  7.97700000  3.06125000
  15.62303000  5.96532000  3.03516000
  15.20880000 10.51159000  2.99240000
  12.69108000  6.02443000  5.98936000
  12.94539000 10.54963000  6.02695000
  16.68412000  7.94746000  6.07034000
   8.54752000  6.27815000 15.11773000
   8.19192000  1.74191000 15.07640000
   4.45894000  4.22477000 15.06406000
  11.56113000  7.97541000  5.98314000
  15.61124000  5.96413000  6.02591000
  15.20041000 10.54565000  6.03035000
   9.63864000  4.32533000 15.11962000
   5.57671000  6.18104000 15.06603000
   5.93724000  1.72484000 15.07782000
   8.57109000  6.29174000 12.04849000
   8.18834000  1.71904000 12.08798000
   4.47491000  4.19853000 12.06176000
  12.69763000  6.02700000  3.04248000
  12.95390000 10.54589000  3.02513000
  16.71815000  7.93757000  3.01833000
   7.17784000  4.13726000 13.57901000
  14.20028000  8.20761000  4.52236000
   7.11089000  8.31019000 13.54932000
  17.83252000 10.27016000  4.51701000
  10.81377000  2.23014000 13.60758000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   84851
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   84786
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   84794
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   84804

 maximum and minimum number of plane-waves per node :      8517     8441

 maximum number of plane-waves:     84851
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   33
   IXMIN=  -26   IYMIN=  -26   IZMIN=  -33

 NGX is ok and might be reduce to 106
 NGY is ok and might be reduce to 106
 NGZ is ok and might be reduce to 134

 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   367666. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      34544. kBytes
   fftplans  :      16844. kBytes
   grid      :      48387. kBytes
   one-center:        342. kBytes
   wavefun   :     237549. kBytes
 
     INWAV:  cpu time    9.2896: real time    9.3049
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 67
  (NGX  =216   NGY  =216   NGZ  =280)
  gives a total of 188203 points

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


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


 Maximum index for augmentation-charges          864 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.121
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0049: real time    0.0049


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


    POTLOK:  cpu time    0.7212: real time    0.7225
    SETDIJ:  cpu time    0.0297: real time    0.0300
    TRIAL :  cpu time   27.2419: real time   27.2576
    CORREC:  cpu time    7.4156: real time    7.4198
    CHARGE:  cpu time    2.0424: real time    2.0433
    --------------------------------------------
      LOOP:  cpu time   37.5178: real time   37.5407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8044336E+03  (-0.4954358E-04)
 number of electron     458.9999981 magnetization       0.9999998
 augmentation part       42.2130420 magnetization       0.2197230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       369.40878007
  Ewald energy   TEWEN  =     18230.70639194
  -Hartree energ DENC   =    -42503.49309304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1861.66253083
  PAW double counting   =     43116.47856258   -43177.16933198
  entropy T*S    EENTRO =        -0.00198165
  eigenvalues    EBANDS =     -6280.40777899
  atomic energy  EATOM  =     27578.38228839
  ---------------------------------------------------
  free energy    TOTEN  =      -804.43360038 eV

  energy without entropy =     -804.43161873  energy(sigma->0) =     -804.43260955


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




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


    POTLOK:  cpu time    0.7179: real time    0.7181
    SETDIJ:  cpu time    0.0299: real time    0.0299
    TRIAL :  cpu time   27.2653: real time   27.2737
    CORREC:  cpu time    7.4890: real time    7.4912
    CHARGE:  cpu time    2.0887: real time    2.0892
    --------------------------------------------
      LOOP:  cpu time   37.5913: real time   37.6028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7500592E-04  (-0.1786520E-04)
 number of electron     458.9999981 magnetization       0.9999998
 augmentation part       42.2130486 magnetization       0.2197167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       369.40878007
  Ewald energy   TEWEN  =     18230.70639194
  -Hartree energ DENC   =    -42503.51747664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1861.66253515
  PAW double counting   =     43116.46910368   -43177.15998411
  entropy T*S    EENTRO =        -0.00200409
  eigenvalues    EBANDS =     -6280.38333222
  atomic energy  EATOM  =     27578.38228839
  ---------------------------------------------------
  free energy    TOTEN  =      -804.43367539 eV

  energy without entropy =     -804.43167130  energy(sigma->0) =     -804.43267334


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




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


    POTLOK:  cpu time    0.7174: real time    0.7176
    SETDIJ:  cpu time    0.0299: real time    0.0299
    TRIAL :  cpu time   27.2364: real time   27.2445
    CORREC:  cpu time    7.4176: real time    7.4199
    CHARGE:  cpu time    2.0810: real time    2.0815
    --------------------------------------------
      LOOP:  cpu time   37.4829: real time   37.4939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2326018E-04  (-0.2018207E-05)
 number of electron     458.9999981 magnetization       0.9999998
 augmentation part       42.2130513 magnetization       0.2197143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       369.40878007
  Ewald energy   TEWEN  =     18230.70639194
  -Hartree energ DENC   =    -42503.53505723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1861.66254027
  PAW double counting   =     43116.46242290   -43177.15338324
  entropy T*S    EENTRO =        -0.00201253
  eigenvalues    EBANDS =     -6280.36567767
  atomic energy  EATOM  =     27578.38228839
  ---------------------------------------------------
  free energy    TOTEN  =      -804.43369865 eV

  energy without entropy =     -804.43168612  energy(sigma->0) =     -804.43269238


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




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


    POTLOK:  cpu time    0.7164: real time    0.7172
    SETDIJ:  cpu time    0.0300: real time    0.0300
    TRIAL :  cpu time   27.2453: real time   27.2526
    CORREC:  cpu time    7.4560: real time    7.4578
    CHARGE:  cpu time    2.0055: real time    2.0061
    --------------------------------------------
      LOOP:  cpu time   37.4542: real time   37.4642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2270845E-05  (-0.1628544E-06)
 number of electron     458.9999981 magnetization       0.9999998
 augmentation part       42.2130524 magnetization       0.2197133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       369.40878007
  Ewald energy   TEWEN  =     18230.70639194
  -Hartree energ DENC   =    -42503.54174565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1861.66254509
  PAW double counting   =     43116.45994479   -43177.15093555
  entropy T*S    EENTRO =        -0.00201506
  eigenvalues    EBANDS =     -6280.35895748
  atomic energy  EATOM  =     27578.38228839
  ---------------------------------------------------
  free energy    TOTEN  =      -804.43370092 eV

  energy without entropy =     -804.43168585  energy(sigma->0) =     -804.43269339


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7179: real time    0.7181
    SETDIJ:  cpu time    0.0299: real time    0.0299
    TRIAL :  cpu time   27.2327: real time   27.2419
    CORREC:  cpu time    7.4564: real time    7.4591
    CHARGE:  cpu time    2.0899: real time    2.0906
    --------------------------------------------
      LOOP:  cpu time   37.5273: real time   37.5402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643239E-06  (-0.2751598E-06)
 number of electron     458.9999981 magnetization       0.9999998
 augmentation part       42.2130538 magnetization       0.2197121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       369.40878007
  Ewald energy   TEWEN  =     18230.70639194
  -Hartree energ DENC   =    -42503.54364236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1861.66254888
  PAW double counting   =     43116.45913959   -43177.15013973
  entropy T*S    EENTRO =        -0.00201601
  eigenvalues    EBANDS =     -6280.35705280
  atomic energy  EATOM  =     27578.38228839
  ---------------------------------------------------
  free energy    TOTEN  =      -804.43370108 eV

  energy without entropy =     -804.43168507  energy(sigma->0) =     -804.43269308


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


  average scaling for gradient   0.8788


 average (electrostatic) potential at core
  the test charge radii are     1.0854  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.2314       2 -53.3306       3 -53.1745       4 -53.6460       5 -53.6465
       6 -53.2492       7 -40.1550       8 -40.1241       9 -40.1920      10 -40.3449
      11 -40.2430      12 -40.1377      13 -40.2673      14 -40.2264      15 -40.1251
      16 -40.2996      17 -40.1339      18 -40.2123      19 -40.2926      20 -40.2251
      21 -40.1005      22 -40.2917      23 -40.1356      24 -40.1935      25 -40.2515
      26 -40.0979      27 -40.1988      28 -40.3390      29 -40.2355      30 -40.1842
      31 -42.1224      32 -41.7900      33 -42.1280      34 -57.0866      35 -57.0386
      36 -57.0568      37 -57.2136      38 -57.0964      39 -57.0462      40 -57.1388
      41 -57.0747      42 -57.0423      43 -57.1950      44 -57.0358      45 -57.0834
      46 -57.1506      47 -57.0813      48 -57.0275      49 -57.1936      50 -57.0563
      51 -57.0604      52 -57.1198      53 -57.0195      54 -57.0709      55 -57.2143
      56 -57.0821      57 -57.0730      58 -59.8387      59 -57.3711      60 -59.8817
      61 -57.3360      62 -59.8460      63 -57.3187      64 -60.1288      65 -57.4962
      66 -59.9514      67 -57.3637      68 -59.9498      69 -57.3422      70 -60.1026
      71 -57.4284      72 -59.9604      73 -57.3358      74 -59.9435      75 -57.3470
      76 -59.9882      77 -57.4717      78 -59.8176      79 -57.3206      80 -59.8815
      81 -57.3456      82 -78.4404      83 -78.4625      84 -78.4262      85 -78.7045
      86 -78.5719      87 -78.4756      88 -78.6817      89 -78.5799      90 -78.4696
      91 -78.6516      92 -78.3627      93 -78.4505      94 -78.6840      95 -78.5688
      96 -78.4851      97 -78.6716      98 -78.4433      99 -78.3983     100 -78.4558
     101 -78.4129     102 -78.4625     103 -78.6999     104 -78.5750     105 -78.4678
     106 -77.0511     107 -77.7249     108 -77.8135     109 -77.0637     110 -77.5664
 
 
 
 E-fermi :  -4.2046     XC(G=0):  -4.1483     alpha+bet : -2.9500


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0600      1.00000
      2     -52.0470      1.00000
      3     -51.6831      1.00000
      4     -51.6121      1.00000
      5     -51.5922      1.00000
      6     -51.5855      1.00000
      7     -31.0457      1.00000
      8     -30.8026      1.00000
      9     -30.7569      1.00000
     10     -30.7492      1.00000
     11     -30.7367      1.00000
     12     -30.7006      1.00000
     13     -30.5027      1.00000
     14     -30.4125      1.00000
     15     -30.4014      1.00000
     16     -30.3445      1.00000
     17     -30.3244      1.00000
     18     -30.3192      1.00000
     19     -30.3121      1.00000
     20     -30.2959      1.00000
     21     -30.2703      1.00000
     22     -30.2691      1.00000
     23     -30.2669      1.00000
     24     -30.2258      1.00000
     25     -25.2226      1.00000
     26     -25.1857      1.00000
     27     -25.1467      1.00000
     28     -25.0309      1.00000
     29     -25.0152      1.00000
     30     -24.9958      1.00000
     31     -24.9932      1.00000
     32     -24.9565      1.00000
     33     -24.9553      1.00000
     34     -24.9385      1.00000
     35     -24.9047      1.00000
     36     -24.8575      1.00000
     37     -22.9004      1.00000
     38     -22.8354      1.00000
     39     -22.8321      1.00000
     40     -22.7525      1.00000
     41     -22.6873      1.00000
     42     -22.6850      1.00000
     43     -22.6671      1.00000
     44     -22.6617      1.00000
     45     -22.6542      1.00000
     46     -22.6155      1.00000
     47     -22.5685      1.00000
     48     -22.5444      1.00000
     49     -21.5626      1.00000
     50     -21.2713      1.00000
     51     -20.7543      1.00000
     52     -20.0724      1.00000
     53     -19.7656      1.00000
     54     -19.6852      1.00000
     55     -19.6272      1.00000
     56     -19.6096      1.00000
     57     -19.6046      1.00000
     58     -19.5982      1.00000
     59     -19.4713      1.00000
     60     -17.4188      1.00000
     61     -17.3307      1.00000
     62     -17.2716      1.00000
     63     -17.2541      1.00000
     64     -17.2473      1.00000
     65     -17.2359      1.00000
     66     -16.8574      1.00000
     67     -16.7796      1.00000
     68     -16.7229      1.00000
     69     -16.7027      1.00000
     70     -16.7014      1.00000
     71     -16.6921      1.00000
     72     -14.6368      1.00000
     73     -14.5400      1.00000
     74     -14.4791      1.00000
     75     -14.4402      1.00000
     76     -14.4401      1.00000
     77     -14.4060      1.00000
     78     -13.3174      1.00000
     79     -13.2373      1.00000
     80     -13.1828      1.00000
     81     -13.1647      1.00000
     82     -13.1570      1.00000
     83     -13.1492      1.00000
     84     -12.5225      1.00000
     85     -12.3320      1.00000
     86     -12.2543      1.00000
     87     -12.2217      1.00000
     88     -12.2096      1.00000
     89     -12.1502      1.00000
     90     -11.8935      1.00000
     91     -11.8098      1.00000
     92     -11.7541      1.00000
     93     -11.7284      1.00000
     94     -11.7150      1.00000
     95     -11.7006      1.00000
     96     -10.9634      1.00000
     97     -10.7992      1.00000
     98     -10.7325      1.00000
     99     -10.7021      1.00000
    100     -10.6721      1.00000
    101     -10.6401      1.00000
    102     -10.5253      1.00000
    103     -10.4309      1.00000
    104     -10.3551      1.00000
    105     -10.1839      1.00000
    106     -10.1262      1.00000
    107     -10.1089      1.00000
    108     -10.0732      1.00000
    109     -10.0144      1.00000
    110      -9.9766      1.00000
    111      -9.9562      1.00000
    112      -9.9195      1.00000
    113      -9.8648      1.00000
    114      -9.8227      1.00000
    115      -9.8055      1.00000
    116      -9.7516      1.00000
    117      -9.6854      1.00000
    118      -9.6506      1.00000
    119      -9.5200      1.00000
    120      -9.4040      1.00000
    121      -9.2463      1.00000
    122      -9.2076      1.00000
    123      -9.1791      1.00000
    124      -9.1494      1.00000
    125      -9.0700      1.00000
    126      -9.0653      1.00000
    127      -9.0544      1.00000
    128      -9.0199      1.00000
    129      -9.0082      1.00000
    130      -8.9920      1.00000
    131      -8.9680      1.00000
    132      -8.9621      1.00000
    133      -8.9579      1.00000
    134      -8.9383      1.00000
    135      -8.9250      1.00000
    136      -8.9044      1.00000
    137      -8.8933      1.00000
    138      -8.8877      1.00000
    139      -8.8819      1.00000
    140      -8.8436      1.00000
    141      -8.8182      1.00000
    142      -8.8107      1.00000
    143      -8.7951      1.00000
    144      -8.7539      1.00000
    145      -8.7114      1.00000
    146      -8.6140      1.00000
    147      -8.5680      1.00000
    148      -8.4907      1.00000
    149      -8.4322      1.00000
    150      -8.4114      1.00000
    151      -8.4060      1.00000
    152      -8.3928      1.00000
    153      -7.7648      1.00000
    154      -7.6504      1.00000
    155      -7.6318      1.00000
    156      -7.6081      1.00000
    157      -7.5201      1.00000
    158      -7.4889      1.00000
    159      -7.3056      1.00000
    160      -7.2183      1.00000
    161      -7.1849      1.00000
    162      -7.1511      1.00000
    163      -7.1124      1.00000
    164      -7.0691      1.00000
    165      -6.7121      1.00000
    166      -6.6024      1.00000
    167      -6.5077      1.00000
    168      -6.4283      1.00000
    169      -6.3722      1.00000
    170      -6.3531      1.00000
    171      -6.3440      1.00000
    172      -6.3317      1.00000
    173      -6.2178      1.00000
    174      -6.1766      1.00000
    175      -6.1531      1.00000
    176      -6.0879      1.00000
    177      -5.9781      1.00000
    178      -5.9743      1.00000
    179      -5.9259      1.00000
    180      -5.9074      1.00000
    181      -5.8550      1.00000
    182      -5.7198      1.00000
    183      -5.6902      1.00000
    184      -5.6661      1.00000
    185      -5.6523      1.00000
    186      -5.6434      1.00000
    187      -5.5402      1.00000
    188      -5.5338      1.00000
    189      -5.5119      1.00000
    190      -5.4972      1.00000
    191      -5.4834      1.00000
    192      -5.4429      1.00000
    193      -5.4102      1.00000
    194      -5.3885      1.00000
    195      -5.3492      1.00000
    196      -5.3237      1.00000
    197      -5.3091      1.00000
    198      -5.2222      1.00000
    199      -5.2106      1.00000
    200      -5.1421      1.00000
    201      -5.1086      1.00000
    202      -5.0417      1.00000
    203      -4.9948      1.00000
    204      -4.9713      1.00000
    205      -4.9443      1.00000
    206      -4.9176      1.00000
    207      -4.9048      1.00000
    208      -4.8953      1.00000
    209      -4.8677      1.00000
    210      -4.8065      1.00000
    211      -4.7844      1.00000
    212      -4.7545      1.00000
    213      -4.7509      1.00000
    214      -4.7359      1.00000
    215      -4.7242      1.00000
    216      -4.6964      1.00000
    217      -4.6781      1.00000
    218      -4.6725      1.00000
    219      -4.6565      1.00000
    220      -4.6397      1.00000
    221      -4.6205      1.00000
    222      -4.6155      1.00000
    223      -4.6018      1.00000
    224      -4.5878      1.00000
    225      -4.5832      1.00000
    226      -4.5568      1.00000
    227      -4.5396      1.00000
    228      -4.4825      1.00000
    229      -4.3876      1.00000
    230      -4.3628      1.00000
    231      -1.5204      0.00000
    232      -1.0733      0.00000
    233      -1.0100      0.00000
    234      -0.9718      0.00000
    235      -0.8269      0.00000
    236      -0.7648      0.00000
    237      -0.4020      0.00000
    238       0.1032      0.00000
    239       0.2856      0.00000
    240       0.3150      0.00000
    241       0.3789      0.00000
    242       0.4340      0.00000
    243       0.4469      0.00000
    244       0.4932      0.00000
    245       0.5168      0.00000
    246       0.5439      0.00000
    247       0.6103      0.00000
    248       0.6356      0.00000
    249       0.6763      0.00000
    250       0.7355      0.00000
    251       0.7778      0.00000
    252       0.8226      0.00000
    253       0.8555      0.00000
    254       0.8834      0.00000
    255       0.9431      0.00000
    256       1.0454      0.00000
    257       1.0672      0.00000
    258       1.1022      0.00000
    259       1.1131      0.00000
    260       1.1898      0.00000
    261       1.2428      0.00000
    262       1.2743      0.00000
    263       1.3868      0.00000
    264       1.4145      0.00000
    265       1.5055      0.00000
    266       1.5852      0.00000
    267       1.6084      0.00000
    268       1.6182      0.00000
    269       1.6816      0.00000
    270       1.7159      0.00000
    271       1.8542      0.00000
    272       1.8713      0.00000
    273       1.8879      0.00000
    274       1.9267      0.00000
    275       2.1224      0.00000
    276       2.1659      0.00000
    277       2.2111      0.00000
    278       2.2421      0.00000
    279       2.2588      0.00000
    280       2.2819      0.00000
    281       2.2962      0.00000
    282       2.4169      0.00000
    283       2.5064      0.00000
    284       2.5422      0.00000
    285       2.5710      0.00000
    286       2.5918      0.00000
    287       2.6518      0.00000
    288       2.7508      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0600      1.00000
      2     -52.0470      1.00000
      3     -51.6831      1.00000
      4     -51.6121      1.00000
      5     -51.5922      1.00000
      6     -51.5855      1.00000
      7     -31.0457      1.00000
      8     -30.8026      1.00000
      9     -30.7569      1.00000
     10     -30.7492      1.00000
     11     -30.7367      1.00000
     12     -30.7006      1.00000
     13     -30.5027      1.00000
     14     -30.4125      1.00000
     15     -30.4014      1.00000
     16     -30.3445      1.00000
     17     -30.3244      1.00000
     18     -30.3192      1.00000
     19     -30.3121      1.00000
     20     -30.2959      1.00000
     21     -30.2703      1.00000
     22     -30.2691      1.00000
     23     -30.2669      1.00000
     24     -30.2258      1.00000
     25     -25.2226      1.00000
     26     -25.1858      1.00000
     27     -25.1466      1.00000
     28     -25.0309      1.00000
     29     -25.0153      1.00000
     30     -24.9957      1.00000
     31     -24.9932      1.00000
     32     -24.9568      1.00000
     33     -24.9550      1.00000
     34     -24.9384      1.00000
     35     -24.9047      1.00000
     36     -24.8575      1.00000
     37     -22.9004      1.00000
     38     -22.8355      1.00000
     39     -22.8321      1.00000
     40     -22.7525      1.00000
     41     -22.6873      1.00000
     42     -22.6850      1.00000
     43     -22.6671      1.00000
     44     -22.6617      1.00000
     45     -22.6542      1.00000
     46     -22.6155      1.00000
     47     -22.5685      1.00000
     48     -22.5444      1.00000
     49     -21.5626      1.00000
     50     -21.2713      1.00000
     51     -20.7543      1.00000
     52     -20.0724      1.00000
     53     -19.7656      1.00000
     54     -19.6852      1.00000
     55     -19.6272      1.00000
     56     -19.6093      1.00000
     57     -19.6050      1.00000
     58     -19.5982      1.00000
     59     -19.4712      1.00000
     60     -17.4185      1.00000
     61     -17.3300      1.00000
     62     -17.2707      1.00000
     63     -17.2527      1.00000
     64     -17.2499      1.00000
     65     -17.2367      1.00000
     66     -16.8575      1.00000
     67     -16.7796      1.00000
     68     -16.7229      1.00000
     69     -16.7026      1.00000
     70     -16.7014      1.00000
     71     -16.6922      1.00000
     72     -14.6310      1.00000
     73     -14.5323      1.00000
     74     -14.4792      1.00000
     75     -14.4534      1.00000
     76     -14.4347      1.00000
     77     -14.4133      1.00000
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 k-point     4 :       0.5000    0.5000    0.0000
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     11     -30.7367      1.00000
     12     -30.7006      1.00000
     13     -30.5027      1.00000
     14     -30.4125      1.00000
     15     -30.4014      1.00000
     16     -30.3445      1.00000
     17     -30.3244      1.00000
     18     -30.3192      1.00000
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     28     -25.0309      1.00000
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     31     -24.9932      1.00000
     32     -24.9567      1.00000
     33     -24.9550      1.00000
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     86     -12.2991      1.00000
     87     -12.2217      1.00000
     88     -12.2076      1.00000
     89     -12.1687      1.00000
     90     -11.8753      1.00000
     91     -11.7916      1.00000
     92     -11.7659      1.00000
     93     -11.7289      1.00000
     94     -11.7162      1.00000
     95     -11.7005      1.00000
     96     -10.9140      1.00000
     97     -10.8132      1.00000
     98     -10.7881      1.00000
     99     -10.7488      1.00000
    100     -10.6693      1.00000
    101     -10.6404      1.00000
    102     -10.3820      1.00000
    103     -10.3796      1.00000
    104     -10.3348      1.00000
    105     -10.2928      1.00000
    106     -10.2435      1.00000
    107     -10.1372      1.00000
    108     -10.1235      1.00000
    109      -9.9605      1.00000
    110      -9.9240      1.00000
    111      -9.8918      1.00000
    112      -9.8612      1.00000
    113      -9.8428      1.00000
    114      -9.8354      1.00000
    115      -9.7933      1.00000
    116      -9.7628      1.00000
    117      -9.6991      1.00000
    118      -9.6571      1.00000
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    120      -9.4007      1.00000
    121      -9.2716      1.00000
    122      -9.1924      1.00000
    123      -9.1400      1.00000
    124      -9.1184      1.00000
    125      -9.1069      1.00000
    126      -9.0722      1.00000
    127      -9.0550      1.00000
    128      -9.0374      1.00000
    129      -9.0086      1.00000
    130      -8.9689      1.00000
    131      -8.9675      1.00000
    132      -8.9584      1.00000
    133      -8.9362      1.00000
    134      -8.9345      1.00000
    135      -8.9070      1.00000
    136      -8.8998      1.00000
    137      -8.8941      1.00000
    138      -8.8896      1.00000
    139      -8.8810      1.00000
    140      -8.8577      1.00000
    141      -8.8269      1.00000
    142      -8.8149      1.00000
    143      -8.8035      1.00000
    144      -8.7536      1.00000
    145      -8.7204      1.00000
    146      -8.6142      1.00000
    147      -8.5679      1.00000
    148      -8.4900      1.00000
    149      -8.4325      1.00000
    150      -8.4117      1.00000
    151      -8.4068      1.00000
    152      -8.3939      1.00000
    153      -7.7647      1.00000
    154      -7.6508      1.00000
    155      -7.6319      1.00000
    156      -7.6037      1.00000
    157      -7.5233      1.00000
    158      -7.4886      1.00000
    159      -7.2950      1.00000
    160      -7.1968      1.00000
    161      -7.1932      1.00000
    162      -7.1521      1.00000
    163      -7.1351      1.00000
    164      -7.0694      1.00000
    165      -6.7121      1.00000
    166      -6.6027      1.00000
    167      -6.5065      1.00000
    168      -6.4263      1.00000
    169      -6.3725      1.00000
    170      -6.3532      1.00000
    171      -6.3454      1.00000
    172      -6.3338      1.00000
    173      -6.2221      1.00000
    174      -6.1768      1.00000
    175      -6.1529      1.00000
    176      -6.0831      1.00000
    177      -5.9754      1.00000
    178      -5.9717      1.00000
    179      -5.9277      1.00000
    180      -5.9095      1.00000
    181      -5.8543      1.00000
    182      -5.7213      1.00000
    183      -5.6881      1.00000
    184      -5.6652      1.00000
    185      -5.6521      1.00000
    186      -5.6450      1.00000
    187      -5.5405      1.00000
    188      -5.5338      1.00000
    189      -5.5108      1.00000
    190      -5.4961      1.00000
    191      -5.4846      1.00000
    192      -5.4445      1.00000
    193      -5.4122      1.00000
    194      -5.3885      1.00000
    195      -5.3500      1.00000
    196      -5.3253      1.00000
    197      -5.3100      1.00000
    198      -5.2216      1.00000
    199      -5.2103      1.00000
    200      -5.1436      1.00000
    201      -5.1009      1.00000
    202      -5.0528      1.00000
    203      -4.9927      1.00000
    204      -4.9705      1.00000
    205      -4.9381      1.00000
    206      -4.9155      1.00000
    207      -4.9023      1.00000
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    209      -4.8623      1.00000
    210      -4.7910      1.00000
    211      -4.7853      1.00000
    212      -4.7663      1.00000
    213      -4.7433      1.00000
    214      -4.7324      1.00000
    215      -4.7295      1.00000
    216      -4.7002      1.00000
    217      -4.6872      1.00000
    218      -4.6656      1.00000
    219      -4.6542      1.00000
    220      -4.6423      1.00000
    221      -4.6231      1.00000
    222      -4.6221      1.00000
    223      -4.6040      1.00000
    224      -4.5919      1.00000
    225      -4.5858      1.00000
    226      -4.5548      1.00000
    227      -4.5416      1.00000
    228      -4.4841      1.00000
    229      -4.3877      1.00000
    230      -4.3629      1.00000
    231      -1.3812      0.00000
    232      -1.2958      0.00000
    233      -1.0098      0.00000
    234      -0.9323      0.00000
    235      -0.8765      0.00000
    236      -0.7648      0.00000
    237      -0.1191      0.00000
    238      -0.0027      0.00000
    239       0.2362      0.00000
    240       0.2864      0.00000
    241       0.3152      0.00000
    242       0.3795      0.00000
    243       0.4595      0.00000
    244       0.5137      0.00000
    245       0.5175      0.00000
    246       0.5427      0.00000
    247       0.5902      0.00000
    248       0.6152      0.00000
    249       0.6920      0.00000
    250       0.7601      0.00000
    251       0.8296      0.00000
    252       0.8807      0.00000
    253       0.9355      0.00000
    254       0.9690      0.00000
    255       0.9899      0.00000
    256       1.0268      0.00000
    257       1.0386      0.00000
    258       1.0580      0.00000
    259       1.1093      0.00000
    260       1.2072      0.00000
    261       1.2569      0.00000
    262       1.2800      0.00000
    263       1.3862      0.00000
    264       1.4387      0.00000
    265       1.4672      0.00000
    266       1.5056      0.00000
    267       1.5849      0.00000
    268       1.6270      0.00000
    269       1.6565      0.00000
    270       1.6974      0.00000
    271       1.7423      0.00000
    272       1.7757      0.00000
    273       1.8181      0.00000
    274       1.8594      0.00000
    275       1.8967      0.00000
    276       1.9567      0.00000
    277       2.0552      0.00000
    278       2.2024      0.00000
    279       2.2326      0.00000
    280       2.3919      0.00000
    281       2.4184      0.00000
    282       2.5733      0.00000
    283       2.5947      0.00000
    284       2.6917      0.00000
    285       2.7110      0.00000
    286       2.7429      0.00000
    287       2.7925      0.00000
    288       2.8629      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0600      1.00000
      2     -52.0471      1.00000
      3     -51.6932      1.00000
      4     -51.6146      1.00000
      5     -51.5974      1.00000
      6     -51.5894      1.00000
      7     -31.0457      1.00000
      8     -30.8027      1.00000
      9     -30.7569      1.00000
     10     -30.7492      1.00000
     11     -30.7367      1.00000
     12     -30.7007      1.00000
     13     -30.5056      1.00000
     14     -30.4215      1.00000
     15     -30.4085      1.00000
     16     -30.3465      1.00000
     17     -30.3319      1.00000
     18     -30.3235      1.00000
     19     -30.3142      1.00000
     20     -30.2965      1.00000
     21     -30.2760      1.00000
     22     -30.2730      1.00000
     23     -30.2714      1.00000
     24     -30.2329      1.00000
     25     -25.2222      1.00000
     26     -25.1464      1.00000
     27     -25.1142      1.00000
     28     -25.0286      1.00000
     29     -24.9958      1.00000
     30     -24.9929      1.00000
     31     -24.9901      1.00000
     32     -24.9524      1.00000
     33     -24.9362      1.00000
     34     -24.9191      1.00000
     35     -24.8947      1.00000
     36     -24.8472      1.00000
     37     -22.8999      1.00000
     38     -22.8351      1.00000
     39     -22.7492      1.00000
     40     -22.7414      1.00000
     41     -22.6814      1.00000
     42     -22.6706      1.00000
     43     -22.6595      1.00000
     44     -22.6495      1.00000
     45     -22.6357      1.00000
     46     -22.5938      1.00000
     47     -22.5531      1.00000
     48     -22.5292      1.00000
     49     -21.0692      1.00000
     50     -20.9092      1.00000
     51     -20.6610      1.00000
     52     -20.0696      1.00000
     53     -19.7643      1.00000
     54     -19.6846      1.00000
     55     -19.6269      1.00000
     56     -19.6090      1.00000
     57     -19.6042      1.00000
     58     -19.5977      1.00000
     59     -19.4649      1.00000
     60     -17.4156      1.00000
     61     -17.3292      1.00000
     62     -17.2709      1.00000
     63     -17.2531      1.00000
     64     -17.2464      1.00000
     65     -17.2350      1.00000
     66     -16.8567      1.00000
     67     -16.7791      1.00000
     68     -16.7228      1.00000
     69     -16.7024      1.00000
     70     -16.7012      1.00000
     71     -16.6919      1.00000
     72     -14.6313      1.00000
     73     -14.5371      1.00000
     74     -14.4774      1.00000
     75     -14.4390      1.00000
     76     -14.4384      1.00000
     77     -14.4044      1.00000
     78     -13.3155      1.00000
     79     -13.2364      1.00000
     80     -13.1825      1.00000
     81     -13.1641      1.00000
     82     -13.1565      1.00000
     83     -13.1487      1.00000
     84     -12.5152      1.00000
     85     -12.3233      1.00000
     86     -12.2502      1.00000
     87     -12.2191      1.00000
     88     -12.2073      1.00000
     89     -12.1473      1.00000
     90     -11.8890      1.00000
     91     -11.8077      1.00000
     92     -11.7531      1.00000
     93     -11.7276      1.00000
     94     -11.7140      1.00000
     95     -11.6998      1.00000
     96     -10.9452      1.00000
     97     -10.7777      1.00000
     98     -10.7245      1.00000
     99     -10.6972      1.00000
    100     -10.6658      1.00000
    101     -10.6353      1.00000
    102     -10.5163      1.00000
    103     -10.4274      1.00000
    104     -10.3494      1.00000
    105     -10.1803      1.00000
    106     -10.1236      1.00000
    107     -10.1052      1.00000
    108     -10.0493      1.00000
    109      -9.9973      1.00000
    110      -9.9663      1.00000
    111      -9.9362      1.00000
    112      -9.9099      1.00000
    113      -9.8479      1.00000
    114      -9.8126      1.00000
    115      -9.7975      1.00000
    116      -9.7418      1.00000
    117      -9.6771      1.00000
    118      -9.6452      1.00000
    119      -9.5116      1.00000
    120      -9.4027      1.00000
    121      -9.2341      1.00000
    122      -9.2050      1.00000
    123      -9.1748      1.00000
    124      -9.1452      1.00000
    125      -9.0578      1.00000
    126      -9.0496      1.00000
    127      -9.0194      1.00000
    128      -9.0162      1.00000
    129      -9.0010      1.00000
    130      -8.9701      1.00000
    131      -8.9610      1.00000
    132      -8.9573      1.00000
    133      -8.9435      1.00000
    134      -8.9257      1.00000
    135      -8.9068      1.00000
    136      -8.8948      1.00000
    137      -8.8855      1.00000
    138      -8.8827      1.00000
    139      -8.8692      1.00000
    140      -8.8400      1.00000
    141      -8.8080      1.00000
    142      -8.7919      1.00000
    143      -8.7780      1.00000
    144      -8.7509      1.00000
    145      -8.5777      1.00000
    146      -8.5669      1.00000
    147      -8.5617      1.00000
    148      -8.4899      1.00000
    149      -8.4317      1.00000
    150      -8.4109      1.00000
    151      -8.4057      1.00000
    152      -8.3924      1.00000
    153      -7.7419      1.00000
    154      -7.6453      1.00000
    155      -7.6273      1.00000
    156      -7.5957      1.00000
    157      -7.5154      1.00000
    158      -7.4848      1.00000
    159      -7.3019      1.00000
    160      -7.2162      1.00000
    161      -7.1840      1.00000
    162      -7.1502      1.00000
    163      -7.1110      1.00000
    164      -7.0681      1.00000
    165      -6.7115      1.00000
    166      -6.5996      1.00000
    167      -6.5066      1.00000
    168      -6.4277      1.00000
    169      -6.3719      1.00000
    170      -6.3526      1.00000
    171      -6.3436      1.00000
    172      -6.3311      1.00000
    173      -6.1943      1.00000
    174      -6.1580      1.00000
    175      -6.1506      1.00000
    176      -6.0857      1.00000
    177      -5.9766      1.00000
    178      -5.9721      1.00000
    179      -5.9028      1.00000
    180      -5.8799      1.00000
    181      -5.8358      1.00000
    182      -5.7179      1.00000
    183      -5.6508      1.00000
    184      -5.6471      1.00000
    185      -5.6254      1.00000
    186      -5.5379      1.00000
    187      -5.5348      1.00000
    188      -5.5291      1.00000
    189      -5.5076      1.00000
    190      -5.4643      1.00000
    191      -5.4158      1.00000
    192      -5.4036      1.00000
    193      -5.3832      1.00000
    194      -5.3383      1.00000
    195      -5.3087      1.00000
    196      -5.2803      1.00000
    197      -5.2075      1.00000
    198      -5.1125      1.00000
    199      -5.0935      1.00000
    200      -4.9881      1.00000
    201      -4.9763      1.00000
    202      -4.9507      1.00000
    203      -4.9396      1.00000
    204      -4.9299      1.00000
    205      -4.8913      1.00000
    206      -4.8880      1.00000
    207      -4.8700      1.00000
    208      -4.8119      1.00000
    209      -4.7718      1.00000
    210      -4.7574      1.00000
    211      -4.7550      1.00000
    212      -4.7312      1.00000
    213      -4.7264      1.00000
    214      -4.7203      1.00000
    215      -4.6944      1.00000
    216      -4.6621      1.00000
    217      -4.6439      1.00000
    218      -4.6242      1.00000
    219      -4.6175      1.00000
    220      -4.5963      1.00000
    221      -4.5932      1.00000
    222      -4.5860      1.00000
    223      -4.5743      1.00000
    224      -4.5359      1.00000
    225      -4.5307      1.00000
    226      -4.3598      1.00000
    227      -4.3501      1.00000
    228      -4.3365      1.00000
    229      -4.2156      0.90838
    230      -4.1954      0.07940
    231      -1.5195      0.00000
    232      -1.0696      0.00000
    233      -1.0087      0.00000
    234      -0.9692      0.00000
    235      -0.8246      0.00000
    236      -0.7634      0.00000
    237      -0.4031      0.00000
    238       0.1038      0.00000
    239       0.2863      0.00000
    240       0.3151      0.00000
    241       0.3793      0.00000
    242       0.4354      0.00000
    243       0.4470      0.00000
    244       0.4933      0.00000
    245       0.5168      0.00000
    246       0.5441      0.00000
    247       0.6104      0.00000
    248       0.6357      0.00000
    249       0.6761      0.00000
    250       0.7401      0.00000
    251       0.7764      0.00000
    252       0.8247      0.00000
    253       0.8598      0.00000
    254       0.8854      0.00000
    255       0.9582      0.00000
    256       1.0443      0.00000
    257       1.0709      0.00000
    258       1.1038      0.00000
    259       1.1145      0.00000
    260       1.1931      0.00000
    261       1.2457      0.00000
    262       1.2831      0.00000
    263       1.3920      0.00000
    264       1.4180      0.00000
    265       1.5110      0.00000
    266       1.5882      0.00000
    267       1.6094      0.00000
    268       1.6311      0.00000
    269       1.6794      0.00000
    270       1.7112      0.00000
    271       1.8613      0.00000
    272       1.8734      0.00000
    273       1.9018      0.00000
    274       1.9298      0.00000
    275       2.1215      0.00000
    276       2.1635      0.00000
    277       2.2163      0.00000
    278       2.2344      0.00000
    279       2.2650      0.00000
    280       2.2808      0.00000
    281       2.2974      0.00000
    282       2.4272      0.00000
    283       2.4772      0.00000
    284       2.5570      0.00000
    285       2.5740      0.00000
    286       2.5913      0.00000
    287       2.6512      0.00000
    288       2.7433      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0600      1.00000
      2     -52.0471      1.00000
      3     -51.6932      1.00000
      4     -51.6146      1.00000
      5     -51.5974      1.00000
      6     -51.5894      1.00000
      7     -31.0457      1.00000
      8     -30.8027      1.00000
      9     -30.7569      1.00000
     10     -30.7492      1.00000
     11     -30.7367      1.00000
     12     -30.7007      1.00000
     13     -30.5056      1.00000
     14     -30.4215      1.00000
     15     -30.4085      1.00000
     16     -30.3465      1.00000
     17     -30.3319      1.00000
     18     -30.3235      1.00000
     19     -30.3142      1.00000
     20     -30.2965      1.00000
     21     -30.2760      1.00000
     22     -30.2730      1.00000
     23     -30.2714      1.00000
     24     -30.2329      1.00000
     25     -25.2222      1.00000
     26     -25.1464      1.00000
     27     -25.1142      1.00000
     28     -25.0286      1.00000
     29     -24.9961      1.00000
     30     -24.9926      1.00000
     31     -24.9900      1.00000
     32     -24.9525      1.00000
     33     -24.9361      1.00000
     34     -24.9191      1.00000
     35     -24.8947      1.00000
     36     -24.8472      1.00000
     37     -22.8999      1.00000
     38     -22.8351      1.00000
     39     -22.7492      1.00000
     40     -22.7414      1.00000
     41     -22.6814      1.00000
     42     -22.6706      1.00000
     43     -22.6595      1.00000
     44     -22.6495      1.00000
     45     -22.6357      1.00000
     46     -22.5938      1.00000
     47     -22.5531      1.00000
     48     -22.5292      1.00000
     49     -21.0692      1.00000
     50     -20.9091      1.00000
     51     -20.6610      1.00000
     52     -20.0696      1.00000
     53     -19.7642      1.00000
     54     -19.6845      1.00000
     55     -19.6269      1.00000
     56     -19.6088      1.00000
     57     -19.6045      1.00000
     58     -19.5978      1.00000
     59     -19.4648      1.00000
     60     -17.4153      1.00000
     61     -17.3285      1.00000
     62     -17.2700      1.00000
     63     -17.2517      1.00000
     64     -17.2489      1.00000
     65     -17.2358      1.00000
     66     -16.8567      1.00000
     67     -16.7792      1.00000
     68     -16.7227      1.00000
     69     -16.7023      1.00000
     70     -16.7012      1.00000
     71     -16.6920      1.00000
     72     -14.6254      1.00000
     73     -14.5294      1.00000
     74     -14.4779      1.00000
     75     -14.4518      1.00000
     76     -14.4332      1.00000
     77     -14.4118      1.00000
     78     -13.3156      1.00000
     79     -13.2363      1.00000
     80     -13.1823      1.00000
     81     -13.1619      1.00000
     82     -13.1604      1.00000
     83     -13.1493      1.00000
     84     -12.4632      1.00000
     85     -12.3113      1.00000
     86     -12.3041      1.00000
     87     -12.2283      1.00000
     88     -12.2055      1.00000
     89     -12.1683      1.00000
     90     -11.8764      1.00000
     91     -11.7952      1.00000
     92     -11.7513      1.00000
     93     -11.7277      1.00000
     94     -11.7186      1.00000
     95     -11.7020      1.00000
     96     -10.9059      1.00000
     97     -10.7898      1.00000
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     70     -16.7012      1.00000
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 k-point     4 :       0.5000    0.5000    0.0000
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     11     -30.7367      1.00000
     12     -30.7007      1.00000
     13     -30.5056      1.00000
     14     -30.4215      1.00000
     15     -30.4085      1.00000
     16     -30.3465      1.00000
     17     -30.3319      1.00000
     18     -30.3235      1.00000
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     23     -30.2714      1.00000
     24     -30.2329      1.00000
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     28     -25.0286      1.00000
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     31     -24.9901      1.00000
     32     -24.9524      1.00000
     33     -24.9362      1.00000
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    106     -10.2399      1.00000
    107     -10.1274      1.00000
    108     -10.1127      1.00000
    109      -9.9352      1.00000
    110      -9.9109      1.00000
    111      -9.8781      1.00000
    112      -9.8437      1.00000
    113      -9.8345      1.00000
    114      -9.8267      1.00000
    115      -9.7807      1.00000
    116      -9.7548      1.00000
    117      -9.6924      1.00000
    118      -9.6527      1.00000
    119      -9.6069      1.00000
    120      -9.4000      1.00000
    121      -9.2615      1.00000
    122      -9.1911      1.00000
    123      -9.1308      1.00000
    124      -9.1157      1.00000
    125      -9.0987      1.00000
    126      -9.0590      1.00000
    127      -9.0356      1.00000
    128      -9.0185      1.00000
    129      -8.9680      1.00000
    130      -8.9668      1.00000
    131      -8.9549      1.00000
    132      -8.9418      1.00000
    133      -8.9322      1.00000
    134      -8.9219      1.00000
    135      -8.9023      1.00000
    136      -8.8941      1.00000
    137      -8.8868      1.00000
    138      -8.8807      1.00000
    139      -8.8651      1.00000
    140      -8.8529      1.00000
    141      -8.8157      1.00000
    142      -8.8025      1.00000
    143      -8.7923      1.00000
    144      -8.7501      1.00000
    145      -8.5778      1.00000
    146      -8.5667      1.00000
    147      -8.5629      1.00000
    148      -8.4891      1.00000
    149      -8.4320      1.00000
    150      -8.4112      1.00000
    151      -8.4065      1.00000
    152      -8.3935      1.00000
    153      -7.7420      1.00000
    154      -7.6457      1.00000
    155      -7.6273      1.00000
    156      -7.5907      1.00000
    157      -7.5191      1.00000
    158      -7.4845      1.00000
    159      -7.2910      1.00000
    160      -7.1961      1.00000
    161      -7.1908      1.00000
    162      -7.1513      1.00000
    163      -7.1341      1.00000
    164      -7.0684      1.00000
    165      -6.7115      1.00000
    166      -6.5997      1.00000
    167      -6.5053      1.00000
    168      -6.4257      1.00000
    169      -6.3722      1.00000
    170      -6.3527      1.00000
    171      -6.3449      1.00000
    172      -6.3332      1.00000
    173      -6.1996      1.00000
    174      -6.1566      1.00000
    175      -6.1521      1.00000
    176      -6.0803      1.00000
    177      -5.9740      1.00000
    178      -5.9697      1.00000
    179      -5.9055      1.00000
    180      -5.8809      1.00000
    181      -5.8350      1.00000
    182      -5.7190      1.00000
    183      -5.6507      1.00000
    184      -5.6463      1.00000
    185      -5.6239      1.00000
    186      -5.5370      1.00000
    187      -5.5352      1.00000
    188      -5.5301      1.00000
    189      -5.5069      1.00000
    190      -5.4653      1.00000
    191      -5.4143      1.00000
    192      -5.4075      1.00000
    193      -5.3834      1.00000
    194      -5.3399      1.00000
    195      -5.3100      1.00000
    196      -5.2819      1.00000
    197      -5.2067      1.00000
    198      -5.1141      1.00000
    199      -5.0904      1.00000
    200      -4.9844      1.00000
    201      -4.9708      1.00000
    202      -4.9528      1.00000
    203      -4.9488      1.00000
    204      -4.9150      1.00000
    205      -4.8912      1.00000
    206      -4.8871      1.00000
    207      -4.8570      1.00000
    208      -4.8133      1.00000
    209      -4.7781      1.00000
    210      -4.7680      1.00000
    211      -4.7458      1.00000
    212      -4.7313      1.00000
    213      -4.7209      1.00000
    214      -4.7141      1.00000
    215      -4.6983      1.00000
    216      -4.6635      1.00000
    217      -4.6476      1.00000
    218      -4.6251      1.00000
    219      -4.6204      1.00000
    220      -4.5981      1.00000
    221      -4.5952      1.00000
    222      -4.5890      1.00000
    223      -4.5797      1.00000
    224      -4.5364      1.00000
    225      -4.5306      1.00000
    226      -4.3602      1.00000
    227      -4.3505      1.00000
    228      -4.3367      1.00000
    229      -4.2156      0.90818
    230      -4.1956      0.08400
    231      -1.3796      0.00000
    232      -1.2940      0.00000
    233      -1.0085      0.00000
    234      -0.9284      0.00000
    235      -0.8752      0.00000
    236      -0.7634      0.00000
    237      -0.1191      0.00000
    238      -0.0013      0.00000
    239       0.2356      0.00000
    240       0.2871      0.00000
    241       0.3153      0.00000
    242       0.3795      0.00000
    243       0.4599      0.00000
    244       0.5138      0.00000
    245       0.5177      0.00000
    246       0.5429      0.00000
    247       0.5901      0.00000
    248       0.6154      0.00000
    249       0.6916      0.00000
    250       0.7652      0.00000
    251       0.8321      0.00000
    252       0.8865      0.00000
    253       0.9488      0.00000
    254       0.9680      0.00000
    255       0.9900      0.00000
    256       1.0296      0.00000
    257       1.0378      0.00000
    258       1.0580      0.00000
    259       1.1136      0.00000
    260       1.2102      0.00000
    261       1.2635      0.00000
    262       1.2872      0.00000
    263       1.3883      0.00000
    264       1.4410      0.00000
    265       1.4716      0.00000
    266       1.5095      0.00000
    267       1.5906      0.00000
    268       1.6375      0.00000
    269       1.6670      0.00000
    270       1.6994      0.00000
    271       1.7472      0.00000
    272       1.7835      0.00000
    273       1.8235      0.00000
    274       1.8655      0.00000
    275       1.9009      0.00000
    276       1.9589      0.00000
    277       2.0602      0.00000
    278       2.1980      0.00000
    279       2.2370      0.00000
    280       2.3887      0.00000
    281       2.4225      0.00000
    282       2.5743      0.00000
    283       2.5848      0.00000
    284       2.6908      0.00000
    285       2.7339      0.00000
    286       2.7554      0.00000
    287       2.8034      0.00000
    288       2.8783      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
-19.965   9.468  -0.000  -0.002   0.006  -0.000   0.001  -0.002
  9.468   1.743  -0.000   0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.000 -29.232  -0.004  -0.019   9.234   0.003   0.013
 -0.002   0.000  -0.004 -29.256   0.004   0.003   9.251  -0.003
  0.006  -0.001  -0.019   0.004 -29.199   0.013  -0.003   9.212
 -0.000  -0.001   9.234   0.003   0.013   3.655  -0.001  -0.005
  0.001  -0.001   0.003   9.251  -0.003  -0.001   3.649   0.001
 -0.002   0.000   0.013  -0.003   9.212  -0.005   0.001   3.664
 -0.015   0.005   0.002   0.000   0.003  -0.000   0.000  -0.001
 -0.003   0.001  -0.001   0.000   0.000   0.001   0.000   0.000
 -0.018   0.006  -0.001  -0.001  -0.001   0.000   0.001   0.000
  0.003  -0.001   0.000   0.003  -0.001   0.000  -0.001   0.000
  0.013  -0.004   0.001   0.000   0.003  -0.001  -0.000  -0.001
 -0.019   0.006   0.002   0.000   0.003  -0.001   0.000  -0.001
 -0.004   0.001  -0.001  -0.000   0.000   0.001   0.000   0.000
 -0.024   0.008  -0.001  -0.001  -0.001   0.000   0.001   0.000
  0.004  -0.002   0.000   0.004  -0.001   0.000  -0.002   0.000
  0.017  -0.005   0.002   0.000   0.004  -0.001  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-19.962   9.469  -0.001  -0.001   0.006  -0.000   0.001  -0.002
  9.469   1.743  -0.000   0.000  -0.001  -0.001  -0.001   0.000
 -0.001  -0.000 -29.236  -0.005  -0.018   9.237   0.003   0.012
 -0.001   0.000  -0.005 -29.259   0.005   0.003   9.253  -0.003
  0.006  -0.001  -0.018   0.005 -29.204   0.012  -0.003   9.215
 -0.000  -0.001   9.237   0.003   0.012   3.654  -0.001  -0.005
  0.001  -0.001   0.003   9.253  -0.003  -0.001   3.648   0.001
 -0.002   0.000   0.012  -0.003   9.215  -0.005   0.001   3.663
 -0.014   0.005   0.002   0.000   0.002  -0.001   0.000  -0.001
 -0.004   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.018   0.006  -0.001  -0.001  -0.001   0.000   0.001   0.001
  0.004  -0.001   0.000   0.003  -0.001   0.000  -0.001   0.000
  0.013  -0.004   0.001  -0.000   0.003  -0.001   0.000  -0.001
 -0.018   0.006   0.003   0.000   0.003  -0.001   0.000  -0.001
 -0.005   0.002  -0.001  -0.000   0.000   0.000   0.000   0.000
 -0.023   0.008  -0.001  -0.001  -0.002   0.000   0.001   0.001
  0.005  -0.002   0.000   0.003  -0.001   0.000  -0.001   0.001
  0.017  -0.005   0.002  -0.000   0.004  -0.001   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.092  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.009   0.000  -0.008   0.002   0.010   0.009   0.000   0.009
 -0.092   1.060  -0.001  -0.001  -0.002   0.005   0.001   0.012  -0.188  -0.033  -0.212   0.060   0.233   0.120   0.015   0.121
 -0.000  -0.001   1.983   0.000   0.000  -0.071   0.000   0.000   0.008  -0.003   0.003   0.001   0.000  -0.006   0.003  -0.004
 -0.000  -0.001   0.000   1.983  -0.000   0.000  -0.070  -0.000   0.001  -0.005  -0.003   0.004   0.000   0.000   0.002   0.003
 -0.000  -0.002   0.000  -0.000   1.982   0.000  -0.000  -0.071  -0.013   0.001  -0.004  -0.004   0.001   0.012   0.000   0.005
 -0.000   0.005  -0.071   0.000   0.000   0.131  -0.002  -0.011   0.001  -0.006   0.061  -0.026  -0.104  -0.005   0.005  -0.043
 -0.000   0.001   0.000  -0.070  -0.000  -0.002   0.121   0.002  -0.022   0.060  -0.011  -0.038   0.015   0.013  -0.037   0.006
 -0.000   0.012   0.000  -0.000  -0.071  -0.011   0.002   0.154  -0.137  -0.027  -0.090   0.031   0.145   0.095   0.015   0.065
 -0.009  -0.188   0.008   0.001  -0.013   0.001  -0.022  -0.137   4.750   0.095   2.300  -0.084  -2.051  -2.969  -0.057  -1.513
  0.000  -0.033  -0.003  -0.005   0.001  -0.006   0.060  -0.027   0.095   5.337  -0.025   2.002  -0.062  -0.057  -3.401   0.021
 -0.008  -0.212   0.003  -0.003  -0.004   0.061  -0.011  -0.090   2.300  -0.025   2.931  -0.109  -1.745  -1.514   0.021  -1.855
  0.002   0.060   0.001   0.004  -0.004  -0.026  -0.038   0.031  -0.084   2.002  -0.109   2.900   0.097   0.042  -1.342   0.062
  0.010   0.233   0.000   0.000   0.001  -0.104   0.015   0.145  -2.051  -0.062  -1.745   0.097   3.289   1.374   0.038   1.150
  0.009   0.120  -0.006   0.000   0.012  -0.005   0.013   0.095  -2.969  -0.057  -1.514   0.042   1.374   1.872   0.035   0.999
  0.000   0.015   0.003   0.002   0.000   0.005  -0.037   0.015  -0.057  -3.401   0.021  -1.342   0.038   0.035   2.182  -0.016
  0.009   0.121  -0.004   0.003   0.005  -0.043   0.006   0.065  -1.513   0.021  -1.855   0.062   1.150   0.999  -0.016   1.181
 -0.002  -0.032   0.000  -0.002   0.002   0.014   0.020  -0.016   0.042  -1.342   0.062  -1.762  -0.052  -0.020   0.901  -0.036
 -0.009  -0.156   0.002  -0.001  -0.004   0.067  -0.009  -0.102   1.374   0.038   1.151  -0.052  -2.040  -0.920  -0.024  -0.761
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.003   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.003  -0.002   0.002   0.004   0.001  -0.002   0.001  -0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.001  -0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.000  -0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000
 -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.001  -0.001  -0.001   0.005   0.004   0.001   0.001   0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001   0.000   0.001  -0.001   0.001   0.004   0.001  -0.001   0.001  -0.000
  0.000   0.003  -0.001   0.000   0.001  -0.002  -0.001   0.001  -0.010   0.002  -0.005  -0.007  -0.001   0.003  -0.001   0.002
  0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.001  -0.001   0.002  -0.008   0.001   0.002  -0.001  -0.001   0.001  -0.001
  0.000   0.002  -0.000  -0.000   0.001  -0.001  -0.001   0.001  -0.005   0.001  -0.007  -0.007   0.000   0.002  -0.001   0.003
 -0.000   0.004   0.000  -0.001  -0.000  -0.001   0.005   0.004  -0.007   0.002  -0.007   0.004   0.013   0.005   0.003   0.005
 -0.000   0.001   0.000  -0.000  -0.001   0.000   0.004   0.001  -0.001  -0.001   0.000   0.013  -0.001   0.000   0.003   0.001
 -0.000  -0.002   0.001  -0.000  -0.001   0.001   0.001  -0.001   0.003  -0.001   0.002   0.005   0.000  -0.000   0.001  -0.001
 -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.001   0.001  -0.001   0.003   0.003   0.001   0.002   0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.000   0.001  -0.000   0.002  -0.001   0.003   0.005   0.001  -0.001   0.001  -0.001
  0.000  -0.003  -0.000   0.001   0.000   0.000  -0.003  -0.003   0.005   0.003   0.005  -0.009  -0.011  -0.003  -0.004  -0.004
  0.000  -0.001  -0.000   0.000   0.001  -0.000  -0.003  -0.001   0.000   0.003   0.001  -0.011  -0.004  -0.000  -0.003  -0.001


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.189   6.238   0.955   9.381
  2        2.193   6.237   0.939   9.369
  3        2.215   6.232   1.086   9.534
  4        2.213   6.237   1.061   9.511
  5        2.212   6.236   1.059   9.507
  6        2.186   6.229   0.973   9.388
  7        0.640   0.047   0.000   0.687
  8        0.640   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.640   0.047   0.000   0.688
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.687
 16        0.640   0.047   0.000   0.687
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.640   0.047   0.000   0.687
 22        0.640   0.047   0.000   0.688
 23        0.640   0.047   0.000   0.687
 24        0.642   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.688
 26        0.640   0.047   0.000   0.687
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.641   0.047   0.000   0.688
 31        0.621   0.120   0.000   0.740
 32        0.623   0.125   0.000   0.748
 33        0.621   0.125   0.000   0.746
 34        0.872   1.770   0.000   2.642
 35        0.872   1.769   0.000   2.641
 36        0.872   1.770   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.872   1.769   0.000   2.641
 41        0.872   1.770   0.000   2.642
 42        0.872   1.769   0.000   2.641
 43        0.872   1.771   0.000   2.643
 44        0.872   1.769   0.000   2.641
 45        0.872   1.770   0.000   2.642
 46        0.872   1.770   0.000   2.642
 47        0.872   1.769   0.000   2.641
 48        0.872   1.769   0.000   2.641
 49        0.872   1.770   0.000   2.642
 50        0.872   1.769   0.000   2.641
 51        0.872   1.770   0.000   2.642
 52        0.872   1.772   0.000   2.644
 53        0.872   1.769   0.000   2.641
 54        0.872   1.770   0.000   2.641
 55        0.872   1.769   0.000   2.641
 56        0.872   1.770   0.000   2.641
 57        0.872   1.769   0.000   2.641
 58        0.865   1.701   0.000   2.566
 59        0.869   1.774   0.000   2.643
 60        0.863   1.694   0.000   2.557
 61        0.868   1.773   0.000   2.641
 62        0.863   1.694   0.000   2.558
 63        0.868   1.773   0.000   2.641
 64        0.863   1.689   0.000   2.552
 65        0.868   1.776   0.000   2.643
 66        0.863   1.691   0.000   2.554
 67        0.868   1.773   0.000   2.641
 68        0.863   1.691   0.000   2.554
 69        0.868   1.774   0.000   2.642
 70        0.863   1.689   0.000   2.552
 71        0.868   1.777   0.000   2.645
 72        0.863   1.691   0.000   2.554
 73        0.868   1.775   0.000   2.642
 74        0.863   1.691   0.000   2.554
 75        0.868   1.773   0.000   2.641
 76        0.866   1.702   0.000   2.567
 77        0.869   1.776   0.000   2.645
 78        0.863   1.694   0.000   2.557
 79        0.868   1.772   0.000   2.640
 80        0.863   1.694   0.000   2.557
 81        0.868   1.773   0.000   2.641
 82        1.573   3.589   0.000   5.162
 83        1.571   3.590   0.000   5.161
 84        1.570   3.588   0.000   5.158
 85        1.569   3.593   0.000   5.163
 86        1.569   3.591   0.000   5.160
 87        1.571   3.593   0.000   5.164
 88        1.569   3.592   0.000   5.161
 89        1.569   3.591   0.000   5.161
 90        1.571   3.592   0.000   5.163
 91        1.574   3.574   0.000   5.148
 92        1.572   3.589   0.000   5.161
 93        1.570   3.588   0.000   5.159
 94        1.569   3.594   0.000   5.163
 95        1.569   3.591   0.000   5.160
 96        1.570   3.596   0.000   5.167
 97        1.575   3.575   0.000   5.150
 98        1.571   3.592   0.000   5.164
 99        1.570   3.588   0.000   5.158
100        1.572   3.584   0.000   5.156
101        1.572   3.590   0.000   5.161
102        1.571   3.586   0.000   5.157
103        1.569   3.591   0.000   5.161
104        1.569   3.591   0.000   5.160
105        1.571   3.593   0.000   5.164
106        1.568   3.489   0.000   5.057
107        1.573   3.498   0.000   5.071
108        1.573   3.458   0.000   5.031
109        1.562   3.545   0.000   5.106
110        1.564   3.506   0.000   5.070
------------------------------------------------
tot      117.700 226.631   6.073 350.404
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001   0.001  -0.012  -0.011
  2       -0.001   0.000  -0.013  -0.013
  3       -0.000  -0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6       -0.000   0.000  -0.003  -0.003
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.005   0.004   0.000  -0.001
 32       -0.001   0.001   0.000  -0.000
 33       -0.004   0.003   0.000  -0.001
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000  -0.001   0.000  -0.002
 59       -0.000   0.000   0.000   0.000
 60       -0.000  -0.001   0.000  -0.001
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.001   0.000  -0.001
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76       -0.001  -0.003   0.000  -0.003
 77       -0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.027   0.000   0.027
 83        0.000   0.017   0.000   0.017
 84        0.000   0.005   0.000   0.005
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.006   0.000   0.006
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.006   0.000   0.006
 91        0.001   0.057   0.000   0.058
 92        0.000   0.010   0.000   0.010
 93        0.000   0.002   0.000   0.002
 94        0.000   0.000   0.000   0.000
 95        0.000   0.002   0.000   0.002
 96        0.000   0.001   0.000   0.001
 97        0.001   0.068   0.000   0.069
 98        0.000   0.009   0.000   0.009
 99        0.000   0.002   0.000   0.002
100        0.000   0.027   0.000   0.027
101        0.000   0.015   0.000   0.015
102        0.000   0.008   0.000   0.008
103        0.000   0.000   0.000   0.000
104        0.000   0.002   0.000   0.002
105        0.000   0.002   0.000   0.002
106       -0.000   0.002   0.000   0.002
107       -0.000  -0.000   0.000  -0.000
108        0.004   0.283   0.000   0.287
109        0.001   0.058   0.000   0.058
110        0.003   0.212   0.000   0.215
------------------------------------------------
tot        0.001   0.825  -0.028   0.798
 
    FORLOC:  cpu time    0.1847: real time    0.1848
    FORNL :  cpu time   36.7963: real time   36.8076
    STRESS:  cpu time   44.6878: real time   44.7027
    FORCOR:  cpu time    0.8211: real time    0.8219
    OFIELD:  cpu time    0.0025: real time    0.0025

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

         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)   -5.93805

 E6    (eV) :    -4.0377
 E8    (eV) :    -1.9003
 % E8        : 32.00
    FORVDW:  cpu time    0.5628: real time    0.6241

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   369.40878   369.40878   369.40878
  Ewald    1527.32831  1358.59397 15344.67516    60.27882   -80.31111   -11.38944
  Hartree  9884.89605  9831.11228 22787.53492    53.44289   -50.38283     1.68873
  E(xc)   -1989.95350 -1990.57128 -1989.63515     0.00108    -0.20078    -0.14287
  Local  -16721.90960-16534.28378-43609.46074  -117.01495   125.81188     6.00383
  n-local -1239.51826 -1240.65111 -1238.29838     0.26666     0.09470     0.76314
  augment   346.72459   348.87187   359.06752     0.32514     0.08572     0.06279
  Kinetic  7825.64201  7860.15597  7982.83340     3.11116     5.03718     2.86614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.08482    -3.10360    -4.07830     0.00428     0.00018    -0.00535
  -------------------------------------------------------------------------------------
  Total      -0.46644    -0.46690     2.04722     0.41508     0.13494    -0.15304
  in kB      -0.23736    -0.23760     1.04181     0.21123     0.06867    -0.07788
  external pressure =        0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3148.39
      direct lattice vectors                 reciprocal lattice vectors
    14.174200000  0.000000000  0.000000000     0.070550719 -0.040285821 -0.000179348
     7.007995766 12.272783084  0.000000000     0.000000000  0.081481111  0.000107719
     0.032346290 -0.023926653 18.098655279     0.000000000  0.000000000  0.055252724

  length of vectors
    14.174200000 14.132700000 18.098700000     0.081242744  0.081481182  0.055252724


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.506E+03 0.312E+03 0.798E+01   0.506E+03 -.312E+03 -.783E+01   0.133E+00 -.445E+00 -.141E+00
   0.254E+02 -.597E+03 -.280E+01   -.249E+02 0.597E+03 0.260E+01   -.460E+00 0.420E+00 0.204E+00
   0.636E+03 0.370E+03 -.330E+01   -.632E+03 -.368E+03 0.332E+01   -.350E+01 -.191E+01 -.845E-02
   0.660E+03 -.377E+03 -.132E+01   -.655E+03 0.375E+03 0.131E+01   -.435E+01 0.200E+01 0.556E-02
   0.334E+01 0.763E+03 0.149E+01   -.283E+01 -.758E+03 -.145E+01   -.500E+00 -.473E+01 -.433E-01
   -.511E+03 -.307E+03 -.739E+01   0.512E+03 0.307E+03 0.709E+01   -.111E+01 -.709E-01 0.295E+00
   -.533E+02 0.721E+02 -.447E+01   0.545E+02 -.772E+02 0.731E+01   -.122E+01 0.504E+01 -.284E+01
   -.351E+02 -.806E+02 -.544E+01   0.389E+02 0.842E+02 0.821E+01   -.379E+01 -.359E+01 -.277E+01
   0.917E+02 0.764E+01 -.906E+01   -.967E+02 -.616E+01 0.118E+02   0.500E+01 -.149E+01 -.274E+01
   0.508E+02 -.751E+02 -.114E+02   -.519E+02 0.802E+02 0.141E+02   0.109E+01 -.510E+01 -.275E+01
   0.387E+02 0.840E+02 -.113E+02   -.424E+02 -.876E+02 0.140E+02   0.372E+01 0.362E+01 -.277E+01
   -.878E+02 -.859E+01 -.597E+01   0.929E+02 0.710E+01 0.868E+01   -.502E+01 0.150E+01 -.272E+01
   -.411E+02 0.813E+02 0.974E+01   0.450E+02 -.848E+02 -.123E+02   -.392E+01 0.355E+01 0.259E+01
   0.919E+02 -.631E+01 0.975E+01   -.969E+02 0.477E+01 -.124E+02   0.500E+01 0.154E+01 0.269E+01
   -.497E+02 -.727E+02 0.519E+01   0.508E+02 0.779E+02 -.784E+01   -.110E+01 -.516E+01 0.265E+01
   0.379E+02 -.817E+02 0.329E+01   -.418E+02 0.853E+02 -.595E+01   0.382E+01 -.363E+01 0.267E+01
   -.878E+02 0.816E+01 0.566E+01   0.928E+02 -.658E+01 -.840E+01   -.498E+01 -.158E+01 0.274E+01
   0.505E+02 0.771E+02 0.726E+01   -.516E+02 -.822E+02 -.991E+01   0.108E+01 0.515E+01 0.265E+01
   0.520E+02 -.746E+02 0.123E+02   -.532E+02 0.797E+02 -.150E+02   0.119E+01 -.506E+01 0.277E+01
   0.395E+02 0.834E+02 0.109E+02   -.433E+02 -.870E+02 -.136E+02   0.379E+01 0.358E+01 0.273E+01
   -.880E+02 -.909E+01 0.676E+01   0.930E+02 0.764E+01 -.953E+01   -.502E+01 0.145E+01 0.277E+01
   -.516E+02 0.725E+02 0.343E+01   0.527E+02 -.775E+02 -.622E+01   -.112E+01 0.508E+01 0.279E+01
   -.347E+02 -.811E+02 0.650E+01   0.385E+02 0.848E+02 -.932E+01   -.372E+01 -.363E+01 0.281E+01
   0.917E+02 0.710E+01 0.835E+01   -.968E+02 -.559E+01 -.110E+02   0.501E+01 -.152E+01 0.269E+01
   0.390E+02 -.808E+02 -.202E+01   -.429E+02 0.844E+02 0.466E+01   0.388E+01 -.355E+01 -.264E+01
   -.883E+02 0.823E+01 -.532E+01   0.933E+02 -.667E+01 0.804E+01   -.501E+01 -.155E+01 -.272E+01
   0.506E+02 0.770E+02 -.743E+01   -.517E+02 -.822E+02 0.101E+02   0.109E+01 0.515E+01 -.264E+01
   -.401E+02 0.818E+02 -.106E+02   0.439E+02 -.855E+02 0.132E+02   -.384E+01 0.361E+01 -.262E+01
   0.917E+02 -.633E+01 -.994E+01   -.967E+02 0.477E+01 0.127E+02   0.498E+01 0.156E+01 -.271E+01
   -.494E+02 -.727E+02 -.470E+01   0.505E+02 0.778E+02 0.735E+01   -.108E+01 -.515E+01 -.265E+01
   -.725E+02 -.116E+03 0.253E+02   0.790E+02 0.120E+03 -.276E+02   -.657E+01 -.431E+01 0.235E+01
   -.139E+03 -.253E+02 0.301E+02   0.147E+03 0.248E+02 -.329E+02   -.785E+01 0.511E+00 0.281E+01
   -.126E+03 0.671E+02 -.304E+02   0.133E+03 -.709E+02 0.333E+02   -.696E+01 0.374E+01 -.285E+01
   -.123E+03 0.155E+03 0.118E+02   0.124E+03 -.157E+03 -.110E+02   -.586E+00 0.191E+01 -.799E+00
   -.672E+02 -.176E+03 0.450E+01   0.685E+02 0.177E+03 -.379E+01   -.127E+01 -.146E+01 -.700E+00
   0.205E+03 0.278E+02 -.555E+00   -.207E+03 -.274E+02 0.123E+01   0.173E+01 -.378E+00 -.665E+00
   0.119E+03 -.159E+03 -.127E+02   -.120E+03 0.161E+03 0.133E+02   0.553E+00 -.172E+01 -.627E+00
   0.790E+02 0.192E+03 -.741E+01   -.802E+02 -.194E+03 0.804E+01   0.113E+01 0.131E+01 -.620E+00
   -.188E+03 -.253E+02 0.143E+01   0.190E+03 0.249E+02 -.796E+00   -.189E+01 0.380E+00 -.630E+00
   -.817E+02 0.183E+03 0.971E+01   0.829E+02 -.184E+03 -.102E+02   -.120E+01 0.141E+01 0.519E+00
   0.205E+03 -.219E+02 0.381E+01   -.207E+03 0.216E+02 -.441E+01   0.169E+01 0.360E+00 0.589E+00
   -.113E+03 -.151E+03 -.180E+01   0.113E+03 0.153E+03 0.116E+01   -.589E+00 -.187E+01 0.631E+00
   0.767E+02 -.184E+03 -.139E+02   -.779E+02 0.185E+03 0.132E+02   0.125E+01 -.144E+01 0.652E+00
   -.188E+03 0.270E+02 -.337E+01   0.190E+03 -.266E+02 0.266E+01   -.183E+01 -.396E+00 0.695E+00
   0.122E+03 0.168E+03 -.383E+01   -.122E+03 -.170E+03 0.318E+01   0.513E+00 0.171E+01 0.645E+00
   0.122E+03 -.158E+03 0.149E+02   -.123E+03 0.159E+03 -.156E+02   0.583E+00 -.169E+01 0.597E+00
   0.808E+02 0.191E+03 0.694E+01   -.819E+02 -.193E+03 -.757E+01   0.114E+01 0.131E+01 0.622E+00
   -.189E+03 -.263E+02 0.470E+00   0.191E+03 0.259E+02 -.115E+01   -.196E+01 0.368E+00 0.674E+00
   -.120E+03 0.155E+03 -.132E+02   0.121E+03 -.157E+03 0.125E+02   -.572E+00 0.182E+01 0.697E+00
   -.664E+02 -.178E+03 -.206E+01   0.677E+02 0.179E+03 0.130E+01   -.127E+01 -.147E+01 0.746E+00
   0.205E+03 0.264E+02 -.838E+00   -.207E+03 -.260E+02 0.165E+00   0.172E+01 -.386E+00 0.665E+00
   0.789E+02 -.182E+03 0.165E+02   -.801E+02 0.183E+03 -.159E+02   0.120E+01 -.133E+01 -.679E+00
   -.189E+03 0.273E+02 0.436E+01   0.191E+03 -.269E+02 -.366E+01   -.192E+01 -.402E+00 -.690E+00
   0.122E+03 0.168E+03 0.374E+01   -.123E+03 -.170E+03 -.310E+01   0.525E+00 0.171E+01 -.629E+00
   -.793E+02 0.184E+03 -.115E+02   0.805E+02 -.185E+03 0.120E+02   -.121E+01 0.140E+01 -.574E+00
   0.205E+03 -.222E+02 -.405E+01   -.207E+03 0.218E+02 0.466E+01   0.167E+01 0.349E+00 -.592E+00
   -.112E+03 -.151E+03 0.300E+01   0.113E+03 0.153E+03 -.240E+01   -.570E+00 -.177E+01 -.591E+00
   -.161E+03 -.985E+02 0.172E+03   0.163E+03 0.998E+02 -.177E+03   -.209E+01 -.132E+01 0.497E+01
   -.622E+02 -.380E+02 0.584E+02   0.625E+02 0.381E+02 -.588E+02   -.228E+00 -.704E-01 0.398E+00
   0.184E+03 -.772E+02 0.162E+03   -.187E+03 0.786E+02 -.166E+03   0.260E+01 -.137E+01 0.494E+01
   0.733E+02 -.255E+02 0.467E+02   -.736E+02 0.257E+02 -.472E+02   0.299E+00 -.224E+00 0.512E+00
   0.197E+02 0.202E+03 0.158E+03   -.198E+02 -.205E+03 -.163E+03   0.631E-01 0.291E+01 0.490E+01
   0.105E+02 0.796E+02 0.438E+02   -.104E+02 -.800E+02 -.442E+02   -.677E-01 0.366E+00 0.474E+00
   0.172E+03 0.102E+03 0.148E+03   -.175E+03 -.104E+03 -.153E+03   0.275E+01 0.159E+01 0.502E+01
   0.654E+02 0.400E+02 0.318E+02   -.658E+02 -.403E+02 -.324E+02   0.393E+00 0.243E+00 0.623E+00
   -.157E+03 0.116E+03 0.156E+03   0.160E+03 -.118E+03 -.161E+03   -.247E+01 0.135E+01 0.507E+01
   -.585E+02 0.478E+02 0.413E+02   0.589E+02 -.480E+02 -.418E+02   -.324E+00 0.142E+00 0.543E+00
   0.223E+02 -.193E+03 0.157E+03   -.223E+02 0.196E+03 -.162E+03   -.167E-01 -.284E+01 0.512E+01
   0.115E+02 -.730E+02 0.425E+02   -.115E+02 0.734E+02 -.430E+02   -.527E-01 -.372E+00 0.577E+00
   0.172E+03 0.102E+03 -.147E+03   -.175E+03 -.104E+03 0.152E+03   0.277E+01 0.162E+01 -.512E+01
   0.658E+02 0.401E+02 -.318E+02   -.662E+02 -.404E+02 0.325E+02   0.423E+00 0.284E+00 -.700E+00
   0.227E+02 -.194E+03 -.156E+03   -.226E+02 0.197E+03 0.161E+03   -.208E-01 -.285E+01 -.517E+01
   0.117E+02 -.741E+02 -.415E+02   -.116E+02 0.745E+02 0.421E+02   -.747E-01 -.400E+00 -.610E+00
   -.156E+03 0.116E+03 -.158E+03   0.158E+03 -.117E+03 0.163E+03   -.256E+01 0.145E+01 -.505E+01
   -.572E+02 0.474E+02 -.415E+02   0.576E+02 -.476E+02 0.420E+02   -.347E+00 0.141E+00 -.571E+00
   -.162E+03 -.100E+03 -.173E+03   0.165E+03 0.101E+03 0.178E+03   -.228E+01 -.138E+01 -.516E+01
   -.624E+02 -.388E+02 -.575E+02   0.627E+02 0.389E+02 0.581E+02   -.298E+00 -.153E+00 -.580E+00
   0.201E+02 0.199E+03 -.160E+03   -.202E+02 -.202E+03 0.164E+03   -.279E-03 0.290E+01 -.477E+01
   0.110E+02 0.779E+02 -.442E+02   -.110E+02 -.783E+02 0.446E+02   -.466E-01 0.322E+00 -.396E+00
   0.185E+03 -.794E+02 -.159E+03   -.188E+03 0.808E+02 0.164E+03   0.253E+01 -.135E+01 -.492E+01
   0.738E+02 -.272E+02 -.452E+02   -.741E+02 0.274E+02 0.457E+02   0.285E+00 -.217E+00 -.469E+00
   -.378E+03 0.115E+03 0.181E+03   0.393E+03 -.152E+03 -.171E+03   -.146E+02 0.374E+02 -.105E+02
   0.118E+03 -.381E+03 0.166E+03   -.944E+02 0.413E+03 -.155E+03   -.240E+02 -.313E+02 -.110E+02
   0.375E+03 0.302E+03 0.129E+03   -.414E+03 -.298E+03 -.118E+03   0.396E+02 -.391E+01 -.104E+02
   0.433E+03 -.152E+03 0.128E+03   -.448E+03 0.188E+03 -.117E+03   0.155E+02 -.358E+02 -.106E+02
   -.785E+02 0.474E+03 0.130E+03   0.572E+02 -.506E+03 -.120E+03   0.214E+02 0.320E+02 -.979E+01
   -.274E+03 -.276E+03 0.161E+03   0.314E+03 0.270E+03 -.151E+03   -.397E+02 0.603E+01 -.109E+02
   0.807E+02 0.456E+03 -.129E+03   -.572E+02 -.488E+03 0.119E+03   -.235E+02 0.315E+02 0.102E+02
   0.373E+03 -.301E+03 -.131E+03   -.412E+03 0.298E+03 0.121E+03   0.385E+02 0.309E+01 0.962E+01
   -.367E+03 -.104E+03 -.168E+03   0.381E+03 0.141E+03 0.157E+03   -.138E+02 -.378E+02 0.105E+02
   -.978E+02 -.409E+03 -.167E+03   0.743E+02 0.440E+03 0.155E+03   0.235E+02 -.315E+02 0.122E+02
   -.283E+03 0.289E+03 -.161E+03   0.323E+03 -.283E+03 0.149E+03   -.397E+02 -.579E+01 0.112E+02
   0.450E+03 0.180E+03 -.129E+03   -.466E+03 -.217E+03 0.119E+03   0.163E+02 0.364E+02 0.104E+02
   0.433E+03 -.152E+03 -.129E+03   -.449E+03 0.188E+03 0.118E+03   0.155E+02 -.358E+02 0.104E+02
   -.772E+02 0.473E+03 -.131E+03   0.560E+02 -.505E+03 0.121E+03   0.213E+02 0.320E+02 0.101E+02
   -.272E+03 -.287E+03 -.154E+03   0.312E+03 0.282E+03 0.142E+03   -.394E+02 0.506E+01 0.114E+02
   -.382E+03 0.106E+03 -.172E+03   0.397E+03 -.142E+03 0.160E+03   -.141E+02 0.368E+02 0.124E+02
   0.121E+03 -.388E+03 -.161E+03   -.970E+02 0.420E+03 0.150E+03   -.237E+02 -.317E+02 0.110E+02
   0.375E+03 0.297E+03 -.137E+03   -.415E+03 -.293E+03 0.127E+03   0.396E+02 -.393E+01 0.985E+01
   -.110E+03 -.410E+03 0.157E+03   0.885E+02 0.442E+03 -.144E+03   0.219E+02 -.324E+02 -.125E+02
   -.285E+03 0.297E+03 0.158E+03   0.324E+03 -.291E+03 -.147E+03   -.395E+02 -.530E+01 -.111E+02
   0.445E+03 0.185E+03 0.134E+03   -.461E+03 -.222E+03 -.123E+03   0.159E+02 0.367E+02 -.104E+02
   0.767E+02 0.456E+03 0.133E+03   -.529E+02 -.487E+03 -.123E+03   -.238E+02 0.316E+02 -.993E+01
   0.371E+03 -.304E+03 0.129E+03   -.409E+03 0.301E+03 -.119E+03   0.383E+02 0.257E+01 -.101E+02
   -.377E+03 -.965E+02 0.156E+03   0.391E+03 0.134E+03 -.144E+03   -.145E+02 -.374E+02 -.114E+02
   -.357E+02 -.185E+02 -.246E+01   0.407E+02 0.213E+02 0.252E+01   -.503E+01 -.273E+01 -.562E-01
   -.446E+02 -.250E+02 0.920E+00   0.509E+02 0.286E+02 -.975E+00   -.624E+01 -.362E+01 0.597E-01
   0.436E+02 -.568E+03 -.126E+02   -.753E+02 0.561E+03 0.237E+02   0.317E+02 0.696E+01 -.110E+02
   -.493E+03 -.311E+03 -.165E+02   0.469E+03 0.321E+03 0.297E+02   0.236E+02 -.101E+02 -.133E+02
   -.509E+03 0.259E+03 0.140E+02   0.488E+03 -.246E+03 -.271E+02   0.206E+02 -.130E+02 0.131E+02
 -----------------------------------------------------------------------------------------------
   -.304E+02 0.283E+02 0.827E+01   0.171E-12 0.227E-12 0.608E-12   0.303E+02 -.282E+02 -.824E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.00187      3.02530     13.56135         0.006947     -0.006027      0.003077
      7.08236      6.25258     13.56936         0.009424      0.001540      0.000559
      5.55243      3.17217     13.58167         0.015468      0.007404      0.006279
     12.53566      9.15856      4.52554         0.017951     -0.005158     -0.004624
     14.20014      6.29217      4.52413         0.005638     -0.004939     -0.008419
     16.14565      9.35232      4.53607        -0.006378     -0.001532     -0.002300
     11.13637      3.98510     10.12087        -0.004041     -0.000050     -0.001128
      5.09388      7.62208     10.16970        -0.002559      0.000987      0.000741
      4.92026      0.56073     10.18469        -0.000046     -0.000199     -0.000959
     10.06035      8.30863      1.17475        -0.002173      0.000556      0.000734
     16.09634      4.52248      1.11812         0.000775     -0.001091      0.001057
     16.22150     11.64515      1.06739         0.000504      0.000018     -0.002068
     12.22084      4.58386      7.92681        -0.003418     -0.001202     -0.002406
     11.92919     11.61784      7.98084         0.001158     -0.001238     -0.000730
     18.18421      8.25807      7.98517        -0.000597     -0.000188      0.000528
      8.99779      7.69460     17.08247        -0.001684      0.002651      0.001213
      9.22894      0.58662     16.96983        -0.000137      0.000792     -0.001643
      3.01339      3.88473     17.01780        -0.000521     -0.001664      0.000449
     10.02844      8.27882      7.85631        -0.003353     -0.000278     -0.002147
     16.08457      4.51055      7.94119         0.000222     -0.000380     -0.000512
     16.22487     11.65800      7.95854         0.001210     -0.000983      0.001051
     11.11447      3.95715     17.03415        -0.003042      0.002229     -0.000651
      5.07856      7.64914     16.95829        -0.001580     -0.000575     -0.001902
      4.93581      0.55849     16.98668         0.000046      0.000942      0.000911
      8.94440      7.67670     10.04860        -0.003276      0.000587     -0.002975
      9.21472      0.59452     10.17012        -0.000193      0.000455      0.000895
      2.99534      3.87524     10.12048        -0.000109      0.000073      0.000450
     12.17817      4.57087      1.12553        -0.003331     -0.000217      0.000265
     11.92682     11.61409      1.07715         0.000566      0.000163      0.000263
     18.16346      8.28668      1.06418        -0.000759     -0.000548     -0.001550
      7.89684      8.81252     13.26939         0.021497     -0.010054      0.015560
     18.73934     10.20571      4.18952         0.005501     -0.004017      0.006115
     11.61324      1.79908     13.93915        -0.015166     -0.018039     -0.000322
     10.90116      4.91772      9.60890        -0.002176      0.003858     -0.003976
      4.39537      6.95199      9.66960         0.000191      0.002515      0.002550
      5.85232      0.29307      9.68853         0.002060     -0.000367      0.001311
     10.26980      7.36325      0.67653        -0.004285      0.002594      0.003657
     16.78284      5.20219      0.61513        -0.002317     -0.002446     -0.001359
     15.28659     11.91552      0.57734         0.003127     -0.000586     -0.001449
     11.49735      5.24797      8.39796        -0.005671      0.003227      0.001240
     12.86136     11.89805      8.46962         0.003905     -0.003131     -0.002214
     17.97228      7.30260      8.46419         0.000606      0.002601     -0.002395
      9.70053      7.01609     17.56524        -0.003094      0.003358      0.001841
      8.30127      0.30123     17.46475         0.000732      0.001265     -0.002442
      3.22298      4.84004     17.49747        -0.001803     -0.001595     -0.001842
     10.25647      7.34017      8.35917        -0.000944      0.002534     -0.000228
     16.78375      5.18203      8.43785         0.000367      0.002136     -0.000570
     15.29307     11.91989      8.45900        -0.002274      0.000655     -0.001332
     10.89951      4.89886     17.53839        -0.004128     -0.000558     -0.001539
      4.39361      6.97022     17.46541        -0.002601      0.001828     -0.002368
      5.87133      0.28482     17.47295        -0.003164     -0.000497      0.000007
      9.66118      7.01019      9.57020        -0.001961      0.002174     -0.002323
      8.28359      0.31331      9.67924        -0.002352      0.001977      0.002204
      3.20678      4.83158      9.64353         0.000237      0.002986      0.002992
     11.46938      5.24720      0.64941        -0.003677      0.001234     -0.001570
     12.85603     11.89851      0.58512         0.001610     -0.001905      0.002426
     17.95394      7.33154      0.58366        -0.002002      0.000667     -0.000844
      9.34874      5.44172     11.50005         0.003582     -0.002677      0.002733
      9.98293      5.79931     10.19860        -0.002778     -0.000306      0.000762
      4.76129      5.33401     11.54705         0.000470     -0.003402      0.000888
      4.10126      5.71556     10.26502        -0.001131     -0.002120     -0.001126
      7.06611      1.39866     11.58270        -0.001813      0.003778      0.002528
      7.06707      0.64141     10.29726         0.000020      0.001796     -0.001673
     11.84898      6.84253      2.54448        -0.000979      0.000244     -0.001046
     11.17310      6.46934      1.27192        -0.004345      0.004219      0.002372
     16.43789      6.81102      2.50989         0.002264     -0.002095      0.000302
     17.07561      6.43683      1.21418        -0.001199      0.000396      0.001872
     14.08915     10.82929      2.49025         0.002255     -0.000879      0.000098
     14.07549     11.56627      1.19440        -0.001156      0.002454     -0.001361
     11.84550      6.83869      6.49595        -0.001445      0.002934      0.000835
     11.17706      6.46073      7.76881        -0.001137      0.001384     -0.000822
     14.08255     10.84668      6.54845         0.001462      0.000812      0.001538
     14.07737     11.57526      7.84827        -0.001802      0.000697      0.003056
     16.42128      6.80849      6.56057         0.003724     -0.000328     -0.001728
     17.07598      6.41906      7.84307         0.002870     -0.001397      0.000226
      9.35624      5.44673     15.64805         0.001323     -0.001408     -0.001947
      9.99968      5.79590     16.94349        -0.003629      0.000991     -0.003329
      7.07333      1.41501     15.58237        -0.000466      0.002619     -0.002339
      7.08142      0.64108     16.85977         0.002598      0.002961      0.000664
      4.75083      5.35947     15.57830        -0.001230     -0.003869      0.002158
      4.10141      5.73425     16.86820         0.000671     -0.001906     -0.003055
      9.62644      4.30691     11.99698        -0.000722      0.014012     -0.000193
      5.59167      6.15298     12.05786         0.004895     -0.000744      0.005878
      5.93580      1.70685     12.09845         0.003856      0.004960     -0.004058
     11.56469      7.97700      3.06125        -0.003410     -0.001088     -0.007438
     15.62303      5.96532      3.03516         0.006389     -0.000204     -0.005510
     15.20880     10.51159      2.99240        -0.008045     -0.000106      0.005405
     12.69108      6.02443      5.98936         0.002478      0.002371     -0.006500
     12.94539     10.54963      6.02695        -0.001576      0.001719      0.002247
     16.68412      7.94746      6.07034        -0.000845     -0.005225     -0.004426
      8.54752      6.27815     15.11773        -0.005616      0.006004     -0.008806
      8.19192      1.74191     15.07640        -0.002266      0.000714      0.007436
      4.45894      4.22477     15.06406         0.007860     -0.007746     -0.004168
     11.56113      7.97541      5.98314        -0.004465      0.005459      0.006599
     15.61124      5.96413      6.02591        -0.005776      0.000812     -0.002491
     15.20041     10.54565      6.03035        -0.000402     -0.000944      0.004097
      9.63864      4.32533     15.11962        -0.002842      0.006521     -0.006613
      5.57671      6.18104     15.06603         0.001107     -0.002021      0.001497
      5.93724      1.72484     15.07782        -0.002272      0.003594      0.003074
      8.57109      6.29174     12.04849         0.000631     -0.001338     -0.000359
      8.18834      1.71904     12.08798         0.002115      0.008721      0.002893
      4.47491      4.19853     12.06176         0.000832      0.007477      0.000932
     12.69763      6.02700      3.04248         0.000830      0.006504     -0.007602
     12.95390     10.54589      3.02513        -0.001324     -0.002710     -0.007658
     16.71815      7.93757      3.01833         0.002460     -0.004921      0.000717
      7.17784      4.13726     13.57901         0.003678      0.001370      0.006930
     14.20028      8.20761      4.52236        -0.000179     -0.005176      0.004025
      7.11089      8.31019     13.54932         0.009315     -0.003704      0.006774
     17.83252     10.27016      4.51701        -0.001005      0.005803      0.004753
     10.81377      2.23014     13.60758        -0.008757     -0.029552      0.003370
 -----------------------------------------------------------------------------------
    total drift:                               -0.124016      0.121689      0.036006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -810.37175594 eV

  energy  without entropy=     -810.36973993  energy(sigma->0) =     -810.37074794
 


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


    POTLOK:  cpu time    0.7538: real time    0.7547


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


 stress matrix after NEB project (eV)
     -0.46644      0.41508     -0.15304
      0.41508     -0.46690      0.13494
     -0.15304      0.13494      2.04722
  FORCES: max atom, RMS     0.031006    0.007556
  FORCE total and by dimension    0.079251    0.029552
  Stress total and by dimension    2.248225    2.047222
 writing wavefunctions
     LOOP+:  cpu time  312.5641: real time  313.1365
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.189   6.238   0.955   9.381
  2        2.193   6.237   0.939   9.369
  3        2.215   6.232   1.086   9.534
  4        2.213   6.237   1.061   9.511
  5        2.212   6.236   1.059   9.507
  6        2.186   6.229   0.973   9.388
  7        0.640   0.047   0.000   0.687
  8        0.640   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.640   0.047   0.000   0.688
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.687
 16        0.640   0.047   0.000   0.687
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.640   0.047   0.000   0.687
 22        0.640   0.047   0.000   0.688
 23        0.640   0.047   0.000   0.687
 24        0.642   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.688
 26        0.640   0.047   0.000   0.687
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.641   0.047   0.000   0.688
 31        0.621   0.120   0.000   0.740
 32        0.623   0.125   0.000   0.748
 33        0.621   0.125   0.000   0.746
 34        0.872   1.770   0.000   2.642
 35        0.872   1.769   0.000   2.641
 36        0.872   1.770   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.872   1.769   0.000   2.641
 41        0.872   1.770   0.000   2.642
 42        0.872   1.769   0.000   2.641
 43        0.872   1.771   0.000   2.643
 44        0.872   1.769   0.000   2.641
 45        0.872   1.770   0.000   2.642
 46        0.872   1.770   0.000   2.642
 47        0.872   1.769   0.000   2.641
 48        0.872   1.769   0.000   2.641
 49        0.872   1.770   0.000   2.642
 50        0.872   1.769   0.000   2.641
 51        0.872   1.770   0.000   2.642
 52        0.872   1.772   0.000   2.644
 53        0.872   1.769   0.000   2.641
 54        0.872   1.770   0.000   2.641
 55        0.872   1.769   0.000   2.641
 56        0.872   1.770   0.000   2.641
 57        0.872   1.769   0.000   2.641
 58        0.865   1.701   0.000   2.566
 59        0.869   1.774   0.000   2.643
 60        0.863   1.694   0.000   2.557
 61        0.868   1.773   0.000   2.641
 62        0.863   1.694   0.000   2.558
 63        0.868   1.773   0.000   2.641
 64        0.863   1.689   0.000   2.552
 65        0.868   1.776   0.000   2.643
 66        0.863   1.691   0.000   2.554
 67        0.868   1.773   0.000   2.641
 68        0.863   1.691   0.000   2.554
 69        0.868   1.774   0.000   2.642
 70        0.863   1.689   0.000   2.552
 71        0.868   1.777   0.000   2.645
 72        0.863   1.691   0.000   2.554
 73        0.868   1.775   0.000   2.642
 74        0.863   1.691   0.000   2.554
 75        0.868   1.773   0.000   2.641
 76        0.866   1.702   0.000   2.567
 77        0.869   1.776   0.000   2.645
 78        0.863   1.694   0.000   2.557
 79        0.868   1.772   0.000   2.640
 80        0.863   1.694   0.000   2.557
 81        0.868   1.773   0.000   2.641
 82        1.573   3.589   0.000   5.162
 83        1.571   3.590   0.000   5.161
 84        1.570   3.588   0.000   5.158
 85        1.569   3.593   0.000   5.163
 86        1.569   3.591   0.000   5.160
 87        1.571   3.593   0.000   5.164
 88        1.569   3.592   0.000   5.161
 89        1.569   3.591   0.000   5.161
 90        1.571   3.592   0.000   5.163
 91        1.574   3.574   0.000   5.148
 92        1.572   3.589   0.000   5.161
 93        1.570   3.588   0.000   5.159
 94        1.569   3.594   0.000   5.163
 95        1.569   3.591   0.000   5.160
 96        1.570   3.596   0.000   5.167
 97        1.575   3.575   0.000   5.150
 98        1.571   3.592   0.000   5.164
 99        1.570   3.588   0.000   5.158
100        1.572   3.584   0.000   5.156
101        1.572   3.590   0.000   5.161
102        1.571   3.586   0.000   5.157
103        1.569   3.591   0.000   5.161
104        1.569   3.591   0.000   5.160
105        1.571   3.593   0.000   5.164
106        1.568   3.489   0.000   5.057
107        1.573   3.498   0.000   5.071
108        1.573   3.458   0.000   5.031
109        1.562   3.545   0.000   5.106
110        1.564   3.506   0.000   5.070
------------------------------------------------
tot      117.700 226.631   6.073 350.404
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001   0.001  -0.012  -0.011
  2       -0.001   0.000  -0.013  -0.013
  3       -0.000  -0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6       -0.000   0.000  -0.003  -0.003
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.005   0.004   0.000  -0.001
 32       -0.001   0.001   0.000  -0.000
 33       -0.004   0.003   0.000  -0.001
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000  -0.001   0.000  -0.002
 59       -0.000   0.000   0.000   0.000
 60       -0.000  -0.001   0.000  -0.001
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.001   0.000  -0.001
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76       -0.001  -0.003   0.000  -0.003
 77       -0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.027   0.000   0.027
 83        0.000   0.017   0.000   0.017
 84        0.000   0.005   0.000   0.005
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.006   0.000   0.006
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.006   0.000   0.006
 91        0.001   0.057   0.000   0.058
 92        0.000   0.010   0.000   0.010
 93        0.000   0.002   0.000   0.002
 94        0.000   0.000   0.000   0.000
 95        0.000   0.002   0.000   0.002
 96        0.000   0.001   0.000   0.001
 97        0.001   0.068   0.000   0.069
 98        0.000   0.009   0.000   0.009
 99        0.000   0.002   0.000   0.002
100        0.000   0.027   0.000   0.027
101        0.000   0.015   0.000   0.015
102        0.000   0.008   0.000   0.008
103        0.000   0.000   0.000   0.000
104        0.000   0.002   0.000   0.002
105        0.000   0.002   0.000   0.002
106       -0.000   0.002   0.000   0.002
107       -0.000  -0.000   0.000  -0.000
108        0.004   0.283   0.000   0.287
109        0.001   0.058   0.000   0.058
110        0.003   0.212   0.000   0.215
------------------------------------------------
tot        0.001   0.825  -0.028   0.798
 

 total amount of memory used by VASP on root node   367666. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      34544. kBytes
   fftplans  :      16844. kBytes
   grid      :      48387. kBytes
   one-center:        342. kBytes
   wavefun   :     237549. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      393.291
                            User time (sec):      390.978
                          System time (sec):        2.313
                         Elapsed time (sec):      395.268
  
                   Maximum memory used (kb):      535896.
                   Average memory used (kb):           0.
  
                          Minor page faults:       156533
                          Major page faults:           12
                 Voluntary context switches:        11942
