 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.02  19:33:57
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  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  =           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 Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (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: Fe  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Fe  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.738  0.263  0.250- 104 1.81  95 1.99  80 2.01  99 2.01  90 2.03   3 3.04
   2  0.506  0.254  0.249- 106 1.80 104 1.88  96 1.95  89 1.95  81 1.95  98 1.96
   3  0.737  0.476  0.249- 104 1.83  91 1.99 100 2.00  97 2.03  82 2.05   1 3.04
   4  0.264  0.737  0.750- 105 1.80 102 1.99  87 1.99  92 2.02  83 2.02   5 3.05
   5  0.476  0.736  0.750- 105 1.80  84 1.98  93 1.99 101 2.03  86 2.04   4 3.05
   6  0.252  0.499  0.750- 107 1.64 103 1.96  88 1.96  94 1.97  85 1.97 105 1.99
   7  0.674  0.055  0.437-  32 1.09
   8  0.377  0.322  0.438-  33 1.09
   9  0.948  0.623  0.441-  34 1.09
  10  0.325  0.948  0.940-  35 1.09
  11  0.621  0.675  0.940-  36 1.09
  12  0.057  0.377  0.938-  37 1.09
  13  0.622  0.948  0.560-  38 1.09
  14  0.057  0.678  0.562-  39 1.09
  15  0.322  0.376  0.559-  40 1.09
  16  0.380  0.058  0.062-  41 1.09
  17  0.948  0.323  0.060-  42 1.09
  18  0.675  0.620  0.061-  43 1.09
  19  0.323  0.948  0.562-  44 1.09
  20  0.622  0.676  0.561-  45 1.09
  21  0.057  0.377  0.562-  46 1.09
  22  0.679  0.057  0.061-  47 1.09
  23  0.374  0.321  0.061-  48 1.09
  24  0.948  0.624  0.059-  49 1.09
  25  0.375  0.056  0.440-  50 1.09
  26  0.947  0.323  0.440-  51 1.09
  27  0.677  0.621  0.440-  52 1.09
  28  0.624  0.948  0.939-  53 1.09
  29  0.058  0.678  0.938-  54 1.09
  30  0.321  0.376  0.939-  55 1.09
  31  0.340  0.128  0.290- 106 0.98
  32  0.597  0.031  0.465-   7 1.09  38 1.39  57 1.40
  33  0.430  0.399  0.465-   8 1.09  40 1.39  59 1.40
  34  0.972  0.570  0.468-   9 1.09  39 1.39  61 1.40
  35  0.402  0.973  0.967-  10 1.09  41 1.39  63 1.40
  36  0.568  0.598  0.967-  11 1.09  43 1.39  65 1.40
  37  0.033  0.431  0.965-  12 1.09  42 1.39  67 1.40
  38  0.568  0.972  0.533-  13 1.09  32 1.39  69 1.40
  39  0.033  0.600  0.535-  14 1.09  34 1.39  71 1.40
  40  0.400  0.429  0.533-  15 1.09  33 1.39  73 1.40
  41  0.432  0.033  0.035-  16 1.09  35 1.39  75 1.40
  42  0.972  0.401  0.033-  17 1.09  37 1.39  77 1.40
  43  0.597  0.567  0.034-  18 1.09  36 1.39  79 1.40
  44  0.399  0.972  0.534-  19 1.09  50 1.39  69 1.40
  45  0.569  0.598  0.534-  20 1.09  52 1.39  73 1.40
  46  0.032  0.430  0.535-  21 1.09  51 1.39  71 1.40
  47  0.601  0.033  0.034-  22 1.09  53 1.39  75 1.40
  48  0.428  0.398  0.034-  23 1.09  55 1.39  79 1.40
  49  0.973  0.571  0.032-  24 1.09  54 1.39  77 1.40
  50  0.428  0.031  0.466-  25 1.09  44 1.39  57 1.40
  51  0.972  0.400  0.467-  26 1.09  46 1.39  61 1.40
  52  0.600  0.568  0.466-  27 1.09  45 1.39  59 1.40
  53  0.571  0.972  0.966-  28 1.09  47 1.39  63 1.40
  54  0.033  0.601  0.965-  29 1.09  49 1.39  67 1.40
  55  0.398  0.429  0.967-  30 1.09  48 1.39  65 1.41
  56  0.561  0.127  0.359-  80 1.28  98 1.28  57 1.50
  57  0.527  0.061  0.431-  50 1.40  32 1.40  56 1.50
  58  0.566  0.436  0.360-  81 1.28 100 1.28  59 1.50
  59  0.531  0.468  0.431-  52 1.40  33 1.40  58 1.50
  60  0.875  0.437  0.361-  82 1.28  99 1.28  61 1.50
  61  0.942  0.470  0.433-  34 1.40  51 1.40  60 1.50
  62  0.438  0.876  0.860- 101 1.28  83 1.28  63 1.49
  63  0.471  0.942  0.932-  53 1.40  35 1.40  62 1.49
  64  0.436  0.563  0.860- 103 1.28  84 1.28  65 1.50
  65  0.468  0.529  0.932-  36 1.40  55 1.41  64 1.50
  66  0.130  0.565  0.859-  85 1.27 102 1.28  67 1.50
  67  0.064  0.531  0.931-  37 1.40  54 1.40  66 1.50
  68  0.438  0.876  0.640-  86 1.28  92 1.28  69 1.49
  69  0.469  0.942  0.568-  38 1.40  44 1.40  68 1.49
  70  0.130  0.565  0.641-  94 1.27  87 1.28  71 1.50
  71  0.063  0.531  0.569-  46 1.40  39 1.40  70 1.50
  72  0.436  0.563  0.640-  88 1.28  93 1.28  73 1.50
  73  0.469  0.529  0.568-  45 1.40  40 1.40  72 1.50
  74  0.567  0.130  0.141-  89 1.28  95 1.28  75 1.50
  75  0.532  0.064  0.068-  47 1.40  41 1.40  74 1.50
  76  0.876  0.438  0.139-  97 1.28  90 1.28  77 1.50
  77  0.942  0.471  0.067-  49 1.40  42 1.40  76 1.50
  78  0.562  0.434  0.141-  96 1.28  91 1.28  79 1.50
  79  0.528  0.467  0.069-  43 1.40  48 1.40  78 1.50
  80  0.653  0.154  0.332-  56 1.28   1 2.01
  81  0.502  0.342  0.334-  58 1.28   2 1.95
  82  0.849  0.503  0.333-  60 1.28   3 2.05
  83  0.346  0.849  0.832-  62 1.28   4 2.02
  84  0.503  0.655  0.832-  64 1.28   5 1.98
  85  0.159  0.499  0.833-  66 1.27   6 1.97
  86  0.503  0.848  0.668-  68 1.28   5 2.04
  87  0.154  0.657  0.669-  70 1.28   4 1.99
  88  0.343  0.497  0.666-  72 1.28   6 1.96
  89  0.503  0.161  0.166-  74 1.28   2 1.95
  90  0.849  0.345  0.167-  76 1.28   1 2.03
  91  0.654  0.502  0.168-  78 1.28   3 1.99
  92  0.346  0.850  0.669-  68 1.28   4 2.02
  93  0.503  0.655  0.668-  72 1.28   5 1.99
  94  0.159  0.499  0.667-  70 1.27   6 1.97
  95  0.658  0.153  0.169-  74 1.28   1 1.99
  96  0.496  0.342  0.168-  78 1.28   2 1.95
  97  0.849  0.504  0.167-  76 1.28   3 2.03
  98  0.494  0.153  0.331-  56 1.28   2 1.96
  99  0.848  0.344  0.333-  60 1.28   1 2.01
 100  0.657  0.504  0.331-  58 1.28   3 2.00
 101  0.504  0.849  0.832-  62 1.28   5 2.03
 102  0.154  0.656  0.830-  66 1.28   4 1.99
 103  0.343  0.497  0.833-  64 1.28   6 1.96
 104  0.657  0.329  0.249-   1 1.81   3 1.83   2 1.88
 105  0.331  0.660  0.750-   4 1.80   5 1.80   6 1.99
 106  0.362  0.182  0.249-  31 0.98   2 1.80
 107  0.185  0.366  0.750-   6 1.64
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -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
  0.034833  0.020043  0.000018      1.000000
  0.000000  0.040364  0.000051      1.000000
  0.034833  0.060406  0.000069      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    280
   number of dos      NEDOS =    301   number of ions     NIONS =    107
   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=  19061
   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  25  48  28
 NGX,Y,Z   is equivalent  to a cutoff of  12.51, 12.56, 13.42 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.02, 25.13, 26.84 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   107 NGY =  106 NGZ =  129
 SYSTEM =  unknown system                          
 POSCAR =  Fe  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.  26.69 26.57 32.24*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=  -0.471E-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 =  55.85  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   8.00  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 =     433.0000    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 =  0.89E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.82       194.48
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.850911  1.607989  9.851294  0.724050
  Thomas-Fermi vector in A             =   1.966962
 
 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           63
 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 :     3083.61
      direct lattice vectors                 reciprocal lattice vectors
    14.354400000  0.000000000  0.000000000     0.069665050  0.040085072  0.000036922
    -7.127646860 12.387351646  0.000000000     0.000000000  0.080727506  0.000102027
     0.003420208 -0.021917417 17.341885813     0.000000000  0.000000000  0.057663856

  length of vectors
    14.354400000 14.291600000 17.341900000     0.080374334  0.080727570  0.057663856


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3083.61
      direct lattice vectors                 reciprocal lattice vectors
    14.354400000  0.000000000  0.000000000     0.069665050  0.040085072  0.000036922
    -7.127646860 12.387351646  0.000000000     0.000000000  0.080727506  0.000102027
     0.003420208 -0.021917417 17.341885813     0.000000000  0.000000000  0.057663856

  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
   0.03483253  0.02004254  0.00001846       0.250
   0.00000000  0.04036375  0.00005101       0.250
   0.03483253  0.06040629  0.00006947       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) 
   0.73765174  0.26324340  0.25041223
   0.50605447  0.25369989  0.24926146
   0.73743139  0.47595284  0.24906044
   0.26410344  0.73733186  0.75037198
   0.47617500  0.73615850  0.75001829
   0.25196959  0.49901492  0.74976312
   0.67383824  0.05543740  0.43723167
   0.37732506  0.32168189  0.43774264
   0.94754594  0.62342344  0.44080633
   0.32471317  0.94811722  0.93998933
   0.62116397  0.67515514  0.93969700
   0.05692852  0.37736909  0.93777310
   0.62169148  0.94752146  0.55976648
   0.05709340  0.67802820  0.56243351
   0.32218683  0.37600855  0.55940708
   0.37977653  0.05805250  0.06187958
   0.94759766  0.32309515  0.05963433
   0.67463433  0.61979466  0.06135551
   0.32259232  0.94767375  0.56217219
   0.62200281  0.67565126  0.56100324
   0.05683279  0.37741982  0.56225178
   0.67878957  0.05718492  0.06099788
   0.37429176  0.32092302  0.06146001
   0.94818285  0.62412718  0.05923156
   0.37464089  0.05587162  0.44011049
   0.94730679  0.32259823  0.44041848
   0.67707925  0.62114283  0.43957094
   0.62380463  0.94781436  0.93886662
   0.05756688  0.67820205  0.93767381
   0.32079016  0.37598059  0.93935172
   0.33996496  0.12835056  0.29026468
   0.59702742  0.03113146  0.46495412
   0.43041720  0.39896731  0.46521039
   0.97214212  0.57026128  0.46763492
   0.40212933  0.97273784  0.96693032
   0.56759446  0.59769158  0.96658966
   0.03266344  0.43057448  0.96507636
   0.56834095  0.97168066  0.53293403
   0.03262303  0.60044218  0.53517626
   0.39976126  0.42911015  0.53276795
   0.43244399  0.03329806  0.03456427
   0.97229191  0.40077929  0.03262475
   0.59722686  0.56710406  0.03430547
   0.39930236  0.97179141  0.53429480
   0.56892876  0.59821889  0.53375436
   0.03245153  0.43046722  0.53495053
   0.60148131  0.03278917  0.03401966
   0.42770408  0.39828259  0.03431118
   0.97264306  0.57077482  0.03243172
   0.42806781  0.03136756  0.46634070
   0.97195549  0.40036833  0.46741607
   0.59950973  0.56805999  0.46619356
   0.57119281  0.97249007  0.96630982
   0.03303154  0.60066733  0.96488836
   0.39806662  0.42881628  0.96654388
   0.56069966  0.12748117  0.35884025
   0.52708426  0.06130344  0.43109394
   0.56591748  0.43587434  0.35961967
   0.53065026  0.46814031  0.43141946
   0.87537979  0.43732286  0.36098856
   0.94158579  0.47012135  0.43309467
   0.43835977  0.87592321  0.86028436
   0.47142901  0.94223110  0.93227931
   0.43584438  0.56289587  0.85972233
   0.46783880  0.52872840  0.93208864
   0.13042011  0.56452888  0.85896081
   0.06352665  0.53080096  0.93086648
   0.43752618  0.87578829  0.64018422
   0.46931502  0.94163823  0.56805464
   0.13043918  0.56481446  0.64101689
   0.06330872  0.53079980  0.56916751
   0.43615653  0.56288719  0.63998717
   0.46891225  0.52895297  0.56770444
   0.56707949  0.13046387  0.14050119
   0.53240603  0.06363893  0.06848080
   0.87587961  0.43800672  0.13900521
   0.94205187  0.47072471  0.06694817
   0.56176939  0.43443331  0.14066694
   0.52762104  0.46724106  0.06868963
   0.65346200  0.15385264  0.33193825
   0.50163100  0.34152244  0.33355935
   0.84908177  0.50325383  0.33253900
   0.34571231  0.84892229  0.83240482
   0.50322972  0.65532850  0.83160858
   0.15877135  0.49888560  0.83328899
   0.50287689  0.84804905  0.66757546
   0.15435315  0.65689984  0.66947071
   0.34313542  0.49679699  0.66631940
   0.50283152  0.16052788  0.16606879
   0.84871678  0.34523680  0.16739785
   0.65440172  0.50161038  0.16819337
   0.34563901  0.84972433  0.66905399
   0.50347539  0.65516050  0.66846960
   0.15853552  0.49900808  0.66662305
   0.65786733  0.15254111  0.16948564
   0.49560348  0.34167475  0.16784465
   0.84911997  0.50403917  0.16719153
   0.49401023  0.15293049  0.33067812
   0.84784828  0.34397477  0.33289832
   0.65716581  0.50421615  0.33124408
   0.50367306  0.84875873  0.83178221
   0.15391196  0.65640212  0.83046007
   0.34312588  0.49671375  0.83284893
   0.65740261  0.32875311  0.24944672
   0.33122365  0.65955003  0.74998152
   0.36170350  0.18184645  0.24882073
   0.18506363  0.36627838  0.74955293
 
 position of ions in cartesian coordinates  (Angst):
   8.71309855  3.25540017  4.34262030
   5.45667750  3.13720663  4.32266383
   7.19381319  5.89033649  4.31917767
  -1.46182824  9.11714281 13.01286525
   1.59069388  9.10261572 13.00673152
   0.06263455  6.16504038 13.00230633
   9.27890087  0.67713956  7.58242176
   3.12493708  3.97519251  7.59128280
   9.15941905  7.71290398  7.64441309
  -2.09356707 11.72405924 16.30118769
   4.10738270  8.34278835 16.29611807
  -1.86937154  4.65405006 16.26275396
   2.17232440 11.72501289  9.70740640
  -4.01128046  8.38664664  9.75365772
   1.94665576  4.64548940  9.70117376
   5.03789820  0.71776049  1.07310854
  11.29949176  4.00098617  1.03417171
   5.26650346  7.67626967  1.06402031
  -2.12214188 11.72684664  9.74912601
   4.11459233  8.35723401  9.72885410
  -1.87239153  4.66290892  9.75050611
   9.33623172  0.70703274  1.05781830
   3.08551787  3.97403928  1.06583254
   9.16224037  7.72998466  1.02718702
   4.98101736  0.68245527  7.63234586
  11.30016060  3.98648494  7.63768708
   5.29328301  7.68468043  7.62298900
   2.20186624 11.72033223 16.28171766
  -4.00443959  8.38057588 16.26103211
   1.92810612  4.63681561 16.29013019
   3.96614831  1.58356162  5.03373686
   8.34966661  0.37544574  8.06318124
   3.33627362  4.93195218  8.06762548
   9.89149518  7.05377768  8.10967142
  -1.15769938 12.02845306 16.76839517
   3.89064932  7.38263062 16.76248744
  -2.59681804  5.31252553 16.73624400
   1.23421951 12.02486951  9.24208112
  -3.80962537  7.42615875  9.28096556
   2.68160959  5.30386143  9.23920089
   5.97025548  0.41171721  0.59940965
  11.10016533  4.96387893  0.56577475
   4.53083308  7.02416548  0.59492151
  -1.19301281 12.02621154  9.26567950
   3.90456350  7.39864922  9.25630721
  -2.60056649  5.32062406  9.27705097
   8.40031003  0.40542533  0.58996499
   3.30073515  4.93291447  0.59502054
   9.89353714  7.06967755  0.56242720
   5.92267462  0.37833998  8.08722720
  11.09975240  4.94925876  8.10587604
   4.55826596  7.02654110  8.08467546
   1.27086933 12.02539740 16.75763464
  -3.80389661  7.41952960 16.73298377
   2.66086229  5.29071393 16.76169351
   7.14109379  1.57128928  6.22296658
   7.13050352  0.74993878  7.47598188
   5.01787755  5.39144679  6.23648319
   4.28190280  5.78956309  7.48162695
   9.44970344  5.40936017  6.26022236
  10.16652127  5.81406622  7.51067836
   0.05206259 10.83151356 14.91895318
   0.05437872 11.65131476 16.16748133
   2.24710207  6.95394615 14.90920640
   2.95014385  6.52911562 16.16417479
  -2.14872223  6.97419151 14.89600023
  -2.86829099  6.55481590 16.14298018
   0.04030568 10.83466632 11.10200158
   0.02701354 11.65195363  9.85113862
  -2.15122938  6.98250586 11.11644175
  -2.87264813  6.56272908  9.87043795
   2.25089301  6.95865469 11.09858451
   2.96270567  6.53988386  9.84506562
   7.21066593  1.61302242  2.43655559
   7.18900752  0.78681684  1.18758626
   9.45124441  5.42269664  2.41061244
  10.16765887  5.82956513  1.16100750
   4.96785648  5.37839508  2.43943005
   4.24358915  5.78637378  1.19120771
   8.28458292  1.89855153  5.75643520
   4.76750146  4.22324784  5.78454816
   8.60218111  6.22669372  5.76685330
  -1.08547854 10.49765479 14.43546935
   2.55545475  8.09955789 14.42166095
  -1.27396292  6.16160775 14.45080260
   1.17618513 10.49045021 11.57701732
  -2.46421349  8.12257627 11.60988469
   1.38678854  6.13939497 11.55523499
   6.07422670  1.98487551  2.87994601
   9.72266670  4.27290077  2.90299444
   5.81881769  6.20993775  2.91679022
  -1.09280607 10.51117016 11.60265787
   2.55962070  8.10105236 11.59252351
  -1.27879114  6.16677787 11.56050074
   8.35661130  1.88586573  2.93920057
   4.67932773  4.22876658  2.91074267
   8.59656631  6.24004608  2.89941635
   6.00231699  1.88715612  5.73458212
   9.71976123  4.25364015  5.77308464
   5.84047913  6.23864270  5.74439697
   1.18311694 10.49564237 14.42467218
  -2.46644833  8.11288230 14.40174378
   1.38781441  6.13471403 14.44317104
   7.09423705  4.06691318  4.32587648
   0.05604223  8.15364044 13.00609397
   3.89675039  2.24714242  4.31502072
   0.04833800  4.52079082 12.99866138
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   83113
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:   83080
 k-point  3 :   0.0000 0.5000-0.0000  plane waves:   83004
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   83028

 maximum and minimum number of plane-waves per node :      8338     8277

 maximum number of plane-waves:     83113
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   32
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -32

 NGX is ok and might be reduce to 108
 NGY is ok and might be reduce to 108
 NGZ is ok and might be reduce to 130

 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   195679. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33372. kBytes
   fftplans  :      10677. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      90423. kBytes
 
     INWAV:  cpu time    9.5610: real time    9.5727
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 65
  (NGX  =216   NGY  =216   NGZ  =280)
  gives a total of 182585 points

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


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


 Maximum index for augmentation-charges          765 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0051: real time    0.0051


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


    POTLOK:  cpu time    0.4356: real time    0.4359
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time   12.1942: real time   12.1972
    CORREC:  cpu time    3.6418: real time    3.6427
    CHARGE:  cpu time    0.8162: real time    0.8164
    --------------------------------------------
      LOOP:  cpu time   17.1477: real time   17.1523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7672176E+03  (-0.1542745E-06)
 number of electron     433.0000006 magnetization       2.9999997
 augmentation part       47.6237782 magnetization       1.9312482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       310.81512244
  Ewald energy   TEWEN  =     19914.33370761
  -Hartree energ DENC   =    -40647.89965614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1550.34559093
  PAW double counting   =     38660.94555001   -38809.38446406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4793.59435323
  atomic energy  EATOM  =     23047.22085782
  ---------------------------------------------------
  free energy    TOTEN  =      -767.21764463 eV

  energy without entropy =     -767.21764463  energy(sigma->0) =     -767.21764463


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




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


    POTLOK:  cpu time    0.4117: real time    0.4119
    SETDIJ:  cpu time    0.0233: real time    0.0233
    TRIAL :  cpu time   12.1173: real time   12.1199
    CORREC:  cpu time    3.6657: real time    3.6665
    CHARGE:  cpu time    0.8167: real time    0.8169
    --------------------------------------------
      LOOP:  cpu time   17.0354: real time   17.0394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424487E-06  (-0.7430026E-07)
 number of electron     433.0000006 magnetization       2.9999997
 augmentation part       47.6238042 magnetization       1.9312490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       310.81512244
  Ewald energy   TEWEN  =     19914.33370761
  -Hartree energ DENC   =    -40647.89153056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1550.34582961
  PAW double counting   =     38660.93486096   -38809.37302882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4793.60346382
  atomic energy  EATOM  =     23047.22085782
  ---------------------------------------------------
  free energy    TOTEN  =      -767.21764477 eV

  energy without entropy =     -767.21764477  energy(sigma->0) =     -767.21764477


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


  average scaling for gradient   0.9633


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.9738       2 -52.9277       3 -53.7701       4 -54.0739       5 -54.0622
       6 -53.2540       7 -40.3776       8 -40.2650       9 -40.3387      10 -40.3282
      11 -40.2823      12 -40.2299      13 -40.3918      14 -40.3413      15 -40.2233
      16 -40.2578      17 -40.3002      18 -40.2556      19 -40.3981      20 -40.3254
      21 -40.2413      22 -40.3404      23 -40.1373      24 -40.3265      25 -40.4611
      26 -40.3166      27 -40.3107      28 -40.3491      29 -40.3239      30 -40.1594
      31 -41.9798      32 -57.2750      33 -57.1723      34 -57.2254      35 -57.2269
      36 -57.1473      37 -57.1733      38 -57.2846      39 -57.2227      40 -57.1625
      41 -57.2031      42 -57.1998      43 -57.1280      44 -57.2945      45 -57.1991
      46 -57.1834      47 -57.2264      48 -57.0856      49 -57.2149      50 -57.3096
      51 -57.2116      52 -57.1900      53 -57.2349      54 -57.2100      55 -57.0981
      56 -60.1777      57 -57.6354      58 -60.1011      59 -57.5333      60 -60.1210
      61 -57.5405      62 -60.1771      63 -57.5544      64 -60.1226      65 -57.4889
      66 -60.1399      67 -57.5490      68 -60.1950      69 -57.6032      70 -60.1393
      71 -57.5567      72 -60.1449      73 -57.5418      74 -60.1468      75 -57.5737
      76 -60.1246      77 -57.5328      78 -60.0001      79 -57.4570      80 -78.9475
      81 -79.0778      82 -78.8366      83 -78.9428      84 -78.9763      85 -79.0492
      86 -78.9407      87 -78.9477      88 -79.0861      89 -79.0981      90 -78.8635
      91 -78.8453      92 -78.9559      93 -78.9896      94 -79.0482      95 -78.9504
      96 -78.9379      97 -78.8756      98 -79.1257      99 -78.8922     100 -78.9003
     101 -78.9337     102 -78.9531     103 -79.0725     104 -79.5379     105 -79.4811
     106 -77.9935     107 -78.0272
 
 
 
 E-fermi :  -2.9035     XC(G=0):  -4.0362     alpha+bet : -2.7655


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5010      1.00000
      2     -25.4722      1.00000
      3     -25.4071      1.00000
      4     -25.3726      1.00000
      5     -25.3624      1.00000
      6     -25.3514      1.00000
      7     -25.3350      1.00000
      8     -25.3139      1.00000
      9     -25.3104      1.00000
     10     -25.2637      1.00000
     11     -25.2485      1.00000
     12     -25.2356      1.00000
     13     -23.3250      1.00000
     14     -23.2940      1.00000
     15     -23.2291      1.00000
     16     -23.2063      1.00000
     17     -23.2052      1.00000
     18     -23.1396      1.00000
     19     -23.1137      1.00000
     20     -23.1086      1.00000
     21     -23.0962      1.00000
     22     -23.0535      1.00000
     23     -23.0383      1.00000
     24     -22.9764      1.00000
     25     -22.3365      1.00000
     26     -22.2876      1.00000
     27     -21.7971      1.00000
     28     -20.6458      1.00000
     29     -19.8390      1.00000
     30     -19.7767      1.00000
     31     -19.7546      1.00000
     32     -19.7430      1.00000
     33     -19.7240      1.00000
     34     -19.6615      1.00000
     35     -17.5170      1.00000
     36     -17.4573      1.00000
     37     -17.4408      1.00000
     38     -17.4148      1.00000
     39     -17.4098      1.00000
     40     -17.3494      1.00000
     41     -16.9242      1.00000
     42     -16.8566      1.00000
     43     -16.8360      1.00000
     44     -16.8246      1.00000
     45     -16.8012      1.00000
     46     -16.7378      1.00000
     47     -14.8660      1.00000
     48     -14.7390      1.00000
     49     -14.6977      1.00000
     50     -14.6947      1.00000
     51     -14.6353      1.00000
     52     -14.6189      1.00000
     53     -13.4138      1.00000
     54     -13.3482      1.00000
     55     -13.3352      1.00000
     56     -13.3105      1.00000
     57     -13.2995      1.00000
     58     -13.2378      1.00000
     59     -13.0731      1.00000
     60     -12.7235      1.00000
     61     -12.6915      1.00000
     62     -12.6541      1.00000
     63     -12.6016      1.00000
     64     -12.5363      1.00000
     65     -12.1556      1.00000
     66     -12.0190      1.00000
     67     -11.9755      1.00000
     68     -11.9653      1.00000
     69     -11.9191      1.00000
     70     -11.9048      1.00000
     71     -11.2913      1.00000
     72     -11.2424      1.00000
     73     -11.2116      1.00000
     74     -11.1617      1.00000
     75     -11.1433      1.00000
     76     -11.1212      1.00000
     77     -10.9574      1.00000
     78     -10.9245      1.00000
     79     -10.8530      1.00000
     80     -10.7563      1.00000
     81     -10.7177      1.00000
     82     -10.6911      1.00000
     83     -10.6496      1.00000
     84     -10.5507      1.00000
     85     -10.5312      1.00000
     86     -10.3916      1.00000
     87     -10.3269      1.00000
     88     -10.2932      1.00000
     89     -10.2763      1.00000
     90     -10.2233      1.00000
     91     -10.2093      1.00000
     92     -10.1275      1.00000
     93      -9.9970      1.00000
     94      -9.9669      1.00000
     95      -9.7219      1.00000
     96      -9.6498      1.00000
     97      -9.6410      1.00000
     98      -9.5793      1.00000
     99      -9.5004      1.00000
    100      -9.4709      1.00000
    101      -9.4504      1.00000
    102      -9.4073      1.00000
    103      -9.3560      1.00000
    104      -9.2719      1.00000
    105      -9.2472      1.00000
    106      -9.2232      1.00000
    107      -9.2143      1.00000
    108      -9.1886      1.00000
    109      -9.1866      1.00000
    110      -9.1514      1.00000
    111      -9.1396      1.00000
    112      -9.1358      1.00000
    113      -9.1253      1.00000
    114      -9.1092      1.00000
    115      -9.0702      1.00000
    116      -9.0501      1.00000
    117      -9.0494      1.00000
    118      -9.0162      1.00000
    119      -9.0025      1.00000
    120      -8.9696      1.00000
    121      -8.9494      1.00000
    122      -8.9303      1.00000
    123      -8.6363      1.00000
    124      -8.5640      1.00000
    125      -8.5390      1.00000
    126      -8.5357      1.00000
    127      -8.5244      1.00000
    128      -8.5000      1.00000
    129      -8.4347      1.00000
    130      -8.1444      1.00000
    131      -8.0696      1.00000
    132      -7.9408      1.00000
    133      -7.9242      1.00000
    134      -7.8023      1.00000
    135      -7.7687      1.00000
    136      -7.7345      1.00000
    137      -7.5807      1.00000
    138      -7.4831      1.00000
    139      -7.4317      1.00000
    140      -7.3776      1.00000
    141      -7.3057      1.00000
    142      -7.2706      1.00000
    143      -7.2330      1.00000
    144      -7.1978      1.00000
    145      -7.1755      1.00000
    146      -7.1026      1.00000
    147      -7.0876      1.00000
    148      -6.9442      1.00000
    149      -6.9266      1.00000
    150      -6.8691      1.00000
    151      -6.8599      1.00000
    152      -6.8123      1.00000
    153      -6.7088      1.00000
    154      -6.6616      1.00000
    155      -6.6034      1.00000
    156      -6.5842      1.00000
    157      -6.5567      1.00000
    158      -6.5363      1.00000
    159      -6.5316      1.00000
    160      -6.4930      1.00000
    161      -6.4675      1.00000
    162      -6.4644      1.00000
    163      -6.4467      1.00000
    164      -6.3704      1.00000
    165      -6.3490      1.00000
    166      -6.2741      1.00000
    167      -6.2189      1.00000
    168      -6.1953      1.00000
    169      -6.1362      1.00000
    170      -5.9950      1.00000
    171      -5.8542      1.00000
    172      -5.8084      1.00000
    173      -5.7963      1.00000
    174      -5.7599      1.00000
    175      -5.7346      1.00000
    176      -5.7277      1.00000
    177      -5.7120      1.00000
    178      -5.6807      1.00000
    179      -5.6460      1.00000
    180      -5.6345      1.00000
    181      -5.6014      1.00000
    182      -5.5533      1.00000
    183      -5.5223      1.00000
    184      -5.5051      1.00000
    185      -5.4579      1.00000
    186      -5.4132      1.00000
    187      -5.3095      1.00000
    188      -5.2418      1.00000
    189      -5.2143      1.00000
    190      -5.1572      1.00000
    191      -5.1276      1.00000
    192      -5.0690      1.00000
    193      -5.0516      1.00000
    194      -5.0366      1.00000
    195      -5.0036      1.00000
    196      -4.9527      1.00000
    197      -4.9422      1.00000
    198      -4.8833      1.00000
    199      -4.8347      1.00000
    200      -4.8238      1.00000
    201      -4.7960      1.00000
    202      -4.7651      1.00000
    203      -4.7592      1.00000
    204      -4.7329      1.00000
    205      -4.7148      1.00000
    206      -4.7001      1.00000
    207      -4.6826      1.00000
    208      -4.6249      1.00000
    209      -4.4349      1.00000
    210      -4.4182      1.00000
    211      -3.9730      1.00000
    212      -3.7859      1.00000
    213      -3.6837      1.00000
    214      -3.6271      1.00000
    215      -3.5971      1.00000
    216      -3.4866      1.00000
    217      -3.4833      1.00000
    218      -3.4723      1.00000
    219      -2.7237      0.00000
    220      -2.6591      0.00000
    221      -2.5987      0.00000
    222      -2.5380      0.00000
    223      -2.4956      0.00000
    224      -2.4420      0.00000
    225      -2.2480      0.00000
    226      -1.8762      0.00000
    227      -1.6027      0.00000
    228      -1.5764      0.00000
    229      -1.1327      0.00000
    230      -1.0926      0.00000
    231      -1.0543      0.00000
    232      -1.0384      0.00000
    233      -1.0213      0.00000
    234      -0.9739      0.00000
    235      -0.9660      0.00000
    236      -0.8790      0.00000
    237      -0.8426      0.00000
    238      -0.7764      0.00000
    239       0.3404      0.00000
    240       0.4000      0.00000
    241       0.4138      0.00000
    242       0.4459      0.00000
    243       0.4981      0.00000
    244       0.5525      0.00000
    245       0.6515      0.00000
    246       0.6888      0.00000
    247       0.7939      0.00000
    248       0.8687      0.00000
    249       0.9701      0.00000
    250       1.0096      0.00000
    251       1.0336      0.00000
    252       1.3977      0.00000
    253       1.5942      0.00000
    254       1.7670      0.00000
    255       1.8155      0.00000
    256       1.9079      0.00000
    257       1.9909      0.00000
    258       2.0684      0.00000
    259       2.1443      0.00000
    260       2.1727      0.00000
    261       2.2054      0.00000
    262       2.2519      0.00000
    263       2.2769      0.00000
    264       2.3214      0.00000
    265       2.3734      0.00000
    266       2.5001      0.00000
    267       2.5669      0.00000
    268       2.5891      0.00000
    269       2.6009      0.00000
    270       2.6280      0.00000
    271       2.6651      0.00000
    272       2.6913      0.00000
    273       2.7583      0.00000
    274       2.7905      0.00000
    275       2.8292      0.00000
    276       2.9088      0.00000
    277       2.9759      0.00000
    278       3.1299      0.00000
    279       3.2584      0.00000
    280       3.3727      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5010      1.00000
      2     -25.4722      1.00000
      3     -25.4071      1.00000
      4     -25.3726      1.00000
      5     -25.3624      1.00000
      6     -25.3515      1.00000
      7     -25.3350      1.00000
      8     -25.3139      1.00000
      9     -25.3104      1.00000
     10     -25.2637      1.00000
     11     -25.2485      1.00000
     12     -25.2356      1.00000
     13     -23.3250      1.00000
     14     -23.2940      1.00000
     15     -23.2291      1.00000
     16     -23.2063      1.00000
     17     -23.2051      1.00000
     18     -23.1396      1.00000
     19     -23.1137      1.00000
     20     -23.1086      1.00000
     21     -23.0962      1.00000
     22     -23.0535      1.00000
     23     -23.0384      1.00000
     24     -22.9764      1.00000
     25     -22.3365      1.00000
     26     -22.2876      1.00000
     27     -21.7971      1.00000
     28     -20.6458      1.00000
     29     -19.8390      1.00000
     30     -19.7766      1.00000
     31     -19.7546      1.00000
     32     -19.7430      1.00000
     33     -19.7241      1.00000
     34     -19.6615      1.00000
     35     -17.5160      1.00000
     36     -17.4554      1.00000
     37     -17.4414      1.00000
     38     -17.4169      1.00000
     39     -17.4098      1.00000
     40     -17.3497      1.00000
     41     -16.9242      1.00000
     42     -16.8565      1.00000
     43     -16.8360      1.00000
     44     -16.8246      1.00000
     45     -16.8012      1.00000
     46     -16.7378      1.00000
     47     -14.8395      1.00000
     48     -14.7463      1.00000
     49     -14.7198      1.00000
     50     -14.6943      1.00000
     51     -14.6361      1.00000
     52     -14.6201      1.00000
     53     -13.4146      1.00000
     54     -13.3482      1.00000
     55     -13.3360      1.00000
     56     -13.3102      1.00000
     57     -13.3055      1.00000
     58     -13.2396      1.00000
     59     -12.9955      1.00000
     60     -12.7931      1.00000
     61     -12.7023      1.00000
     62     -12.6466      1.00000
     63     -12.5973      1.00000
     64     -12.5544      1.00000
     65     -12.1081      1.00000
     66     -12.0164      1.00000
     67     -12.0019      1.00000
     68     -11.9669      1.00000
     69     -11.9204      1.00000
     70     -11.9081      1.00000
     71     -11.3402      1.00000
     72     -11.2924      1.00000
     73     -11.2362      1.00000
     74     -11.1295      1.00000
     75     -11.0132      1.00000
     76     -10.9808      1.00000
     77     -10.9612      1.00000
     78     -10.9464      1.00000
     79     -10.8626      1.00000
     80     -10.8451      1.00000
     81     -10.8206      1.00000
     82     -10.7245      1.00000
     83     -10.6518      1.00000
     84     -10.5347      1.00000
     85     -10.4050      1.00000
     86     -10.3702      1.00000
     87     -10.3417      1.00000
     88     -10.3268      1.00000
     89     -10.2716      1.00000
     90     -10.2324      1.00000
     91     -10.2003      1.00000
     92     -10.1708      1.00000
     93      -9.9976      1.00000
     94      -9.9712      1.00000
     95      -9.7169      1.00000
     96      -9.6798      1.00000
     97      -9.6232      1.00000
     98      -9.5675      1.00000
     99      -9.4851      1.00000
    100      -9.4728      1.00000
    101      -9.4469      1.00000
    102      -9.3963      1.00000
    103      -9.3349      1.00000
    104      -9.3234      1.00000
    105      -9.2510      1.00000
    106      -9.2201      1.00000
    107      -9.2025      1.00000
    108      -9.1798      1.00000
    109      -9.1753      1.00000
    110      -9.1509      1.00000
    111      -9.1344      1.00000
    112      -9.1181      1.00000
    113      -9.1061      1.00000
    114      -9.1014      1.00000
    115      -9.0848      1.00000
    116      -9.0651      1.00000
    117      -9.0572      1.00000
    118      -9.0203      1.00000
    119      -9.0136      1.00000
    120      -8.9779      1.00000
    121      -8.9524      1.00000
    122      -8.9386      1.00000
    123      -8.6355      1.00000
    124      -8.5641      1.00000
    125      -8.5378      1.00000
    126      -8.5363      1.00000
    127      -8.5250      1.00000
    128      -8.5026      1.00000
    129      -8.4358      1.00000
    130      -8.1222      1.00000
    131      -8.0607      1.00000
    132      -7.9771      1.00000
    133      -7.9374      1.00000
    134      -7.8005      1.00000
    135      -7.7643      1.00000
    136      -7.6656      1.00000
    137      -7.5918      1.00000
    138      -7.5048      1.00000
    139      -7.4682      1.00000
    140      -7.3449      1.00000
    141      -7.3084      1.00000
    142      -7.2625      1.00000
    143      -7.2498      1.00000
    144      -7.1887      1.00000
    145      -7.1647      1.00000
    146      -7.1118      1.00000
    147      -7.0893      1.00000
    148      -6.9773      1.00000
    149      -6.9296      1.00000
    150      -6.8639      1.00000
    151      -6.8544      1.00000
    152      -6.8024      1.00000
    153      -6.7086      1.00000
    154      -6.6632      1.00000
    155      -6.6128      1.00000
    156      -6.5912      1.00000
    157      -6.5638      1.00000
    158      -6.5299      1.00000
    159      -6.5207      1.00000
    160      -6.4968      1.00000
    161      -6.4658      1.00000
    162      -6.4462      1.00000
    163      -6.4340      1.00000
    164      -6.3779      1.00000
    165      -6.3504      1.00000
    166      -6.2817      1.00000
    167      -6.2186      1.00000
    168      -6.1969      1.00000
    169      -6.1324      1.00000
    170      -5.9964      1.00000
    171      -5.8551      1.00000
    172      -5.8116      1.00000
    173      -5.7960      1.00000
    174      -5.7437      1.00000
    175      -5.7340      1.00000
    176      -5.7263      1.00000
    177      -5.7121      1.00000
    178      -5.6792      1.00000
    179      -5.6479      1.00000
    180      -5.6282      1.00000
    181      -5.6185      1.00000
    182      -5.5404      1.00000
    183      -5.5363      1.00000
    184      -5.4985      1.00000
    185      -5.4622      1.00000
    186      -5.4179      1.00000
    187      -5.3066      1.00000
    188      -5.2359      1.00000
    189      -5.1992      1.00000
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    249       0.9199      0.00000
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    251       1.2015      0.00000
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 k-point     3 :       0.0000    0.5000   -0.0000
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      2     -25.4722      1.00000
      3     -25.4070      1.00000
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      5     -25.3624      1.00000
      6     -25.3514      1.00000
      7     -25.3350      1.00000
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      9     -25.3104      1.00000
     10     -25.2637      1.00000
     11     -25.2485      1.00000
     12     -25.2356      1.00000
     13     -23.3250      1.00000
     14     -23.2940      1.00000
     15     -23.2291      1.00000
     16     -23.2063      1.00000
     17     -23.2051      1.00000
     18     -23.1396      1.00000
     19     -23.1137      1.00000
     20     -23.1086      1.00000
     21     -23.0962      1.00000
     22     -23.0535      1.00000
     23     -23.0383      1.00000
     24     -22.9764      1.00000
     25     -22.3365      1.00000
     26     -22.2876      1.00000
     27     -21.7971      1.00000
     28     -20.6458      1.00000
     29     -19.8390      1.00000
     30     -19.7766      1.00000
     31     -19.7546      1.00000
     32     -19.7430      1.00000
     33     -19.7240      1.00000
     34     -19.6615      1.00000
     35     -17.5153      1.00000
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     37     -17.4444      1.00000
     38     -17.4152      1.00000
     39     -17.4099      1.00000
     40     -17.3496      1.00000
     41     -16.9242      1.00000
     42     -16.8565      1.00000
     43     -16.8360      1.00000
     44     -16.8246      1.00000
     45     -16.8012      1.00000
     46     -16.7378      1.00000
     47     -14.8144      1.00000
     48     -14.7930      1.00000
     49     -14.6967      1.00000
     50     -14.6966      1.00000
     51     -14.6364      1.00000
     52     -14.6194      1.00000
     53     -13.4148      1.00000
     54     -13.3474      1.00000
     55     -13.3397      1.00000
     56     -13.3109      1.00000
     57     -13.3030      1.00000
     58     -13.2395      1.00000
     59     -12.9620      1.00000
     60     -12.8504      1.00000
     61     -12.6834      1.00000
     62     -12.6342      1.00000
     63     -12.6104      1.00000
     64     -12.5507      1.00000
     65     -12.0798      1.00000
     66     -12.0604      1.00000
     67     -11.9775      1.00000
     68     -11.9717      1.00000
     69     -11.9216      1.00000
     70     -11.9070      1.00000
     71     -11.3564      1.00000
     72     -11.2731      1.00000
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     78     -10.9340      1.00000
     79     -10.8583      1.00000
     80     -10.8384      1.00000
     81     -10.8150      1.00000
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     83     -10.6613      1.00000
     84     -10.5498      1.00000
     85     -10.3984      1.00000
     86     -10.3705      1.00000
     87     -10.3421      1.00000
     88     -10.3279      1.00000
     89     -10.2743      1.00000
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     91     -10.1771      1.00000
     92     -10.1479      1.00000
     93     -10.0405      1.00000
     94      -9.9458      1.00000
     95      -9.7201      1.00000
     96      -9.6707      1.00000
     97      -9.6331      1.00000
     98      -9.5818      1.00000
     99      -9.4794      1.00000
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 k-point     4 :       0.5000    0.5000    0.0000
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     10     -25.2637      1.00000
     11     -25.2485      1.00000
     12     -25.2356      1.00000
     13     -23.3250      1.00000
     14     -23.2940      1.00000
     15     -23.2291      1.00000
     16     -23.2063      1.00000
     17     -23.2051      1.00000
     18     -23.1396      1.00000
     19     -23.1137      1.00000
     20     -23.1086      1.00000
     21     -23.0962      1.00000
     22     -23.0535      1.00000
     23     -23.0383      1.00000
     24     -22.9764      1.00000
     25     -22.3365      1.00000
     26     -22.2876      1.00000
     27     -21.7971      1.00000
     28     -20.6458      1.00000
     29     -19.8390      1.00000
     30     -19.7766      1.00000
     31     -19.7545      1.00000
     32     -19.7430      1.00000
     33     -19.7241      1.00000
     34     -19.6615      1.00000
     35     -17.5161      1.00000
     36     -17.4562      1.00000
     37     -17.4392      1.00000
     38     -17.4180      1.00000
     39     -17.4097      1.00000
     40     -17.3500      1.00000
     41     -16.9242      1.00000
     42     -16.8566      1.00000
     43     -16.8360      1.00000
     44     -16.8246      1.00000
     45     -16.8012      1.00000
     46     -16.7378      1.00000
     47     -14.8336      1.00000
     48     -14.7453      1.00000
     49     -14.7260      1.00000
     50     -14.6960      1.00000
     51     -14.6353      1.00000
     52     -14.6211      1.00000
     53     -13.4154      1.00000
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     55     -13.3303      1.00000
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     57     -13.3097      1.00000
     58     -13.2412      1.00000
     59     -12.9335      1.00000
     60     -12.8619      1.00000
     61     -12.7002      1.00000
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     63     -12.6251      1.00000
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     65     -12.0843      1.00000
     66     -12.0182      1.00000
     67     -12.0072      1.00000
     68     -11.9739      1.00000
     69     -11.9190      1.00000
     70     -11.9100      1.00000
     71     -11.3485      1.00000
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     87     -10.3030      1.00000
     88     -10.2746      1.00000
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     92     -10.1503      1.00000
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    213      -3.6864      1.00000
    214      -3.6273      1.00000
    215      -3.5960      1.00000
    216      -3.4908      1.00000
    217      -3.4862      1.00000
    218      -3.4649      1.00000
    219      -2.7241      0.00000
    220      -2.6584      0.00000
    221      -2.5986      0.00000
    222      -2.5382      0.00000
    223      -2.4956      0.00000
    224      -2.4420      0.00000
    225      -2.2486      0.00000
    226      -1.8766      0.00000
    227      -1.6021      0.00000
    228      -1.5770      0.00000
    229      -1.1240      0.00000
    230      -1.0546      0.00000
    231      -1.0444      0.00000
    232      -1.0372      0.00000
    233      -1.0186      0.00000
    234      -0.9882      0.00000
    235      -0.9648      0.00000
    236      -0.9151      0.00000
    237      -0.8708      0.00000
    238      -0.7768      0.00000
    239       0.3433      0.00000
    240       0.3996      0.00000
    241       0.4444      0.00000
    242       0.4617      0.00000
    243       0.4706      0.00000
    244       0.5260      0.00000
    245       0.7317      0.00000
    246       0.7741      0.00000
    247       0.7925      0.00000
    248       0.8102      0.00000
    249       0.9259      0.00000
    250       1.0192      0.00000
    251       1.2022      0.00000
    252       1.2598      0.00000
    253       1.6002      0.00000
    254       1.6696      0.00000
    255       1.7002      0.00000
    256       1.8034      0.00000
    257       1.8178      0.00000
    258       1.8588      0.00000
    259       2.1038      0.00000
    260       2.1477      0.00000
    261       2.1822      0.00000
    262       2.3047      0.00000
    263       2.4776      0.00000
    264       2.4883      0.00000
    265       2.5192      0.00000
    266       2.5400      0.00000
    267       2.6089      0.00000
    268       2.6129      0.00000
    269       2.6385      0.00000
    270       2.6964      0.00000
    271       2.7239      0.00000
    272       2.7457      0.00000
    273       2.8346      0.00000
    274       2.8647      0.00000
    275       3.0226      0.00000
    276       3.0904      0.00000
    277       3.1282      0.00000
    278       3.2761      0.00000
    279       3.3602      0.00000
    280       3.4396      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5160      1.00000
      2     -25.5054      1.00000
      3     -25.4096      1.00000
      4     -25.3799      1.00000
      5     -25.3718      1.00000
      6     -25.3578      1.00000
      7     -25.3522      1.00000
      8     -25.3202      1.00000
      9     -25.3168      1.00000
     10     -25.2773      1.00000
     11     -25.2509      1.00000
     12     -25.1872      1.00000
     13     -23.3478      1.00000
     14     -23.3275      1.00000
     15     -23.2317      1.00000
     16     -23.2262      1.00000
     17     -23.2068      1.00000
     18     -23.1634      1.00000
     19     -23.1179      1.00000
     20     -23.1144      1.00000
     21     -23.0574      1.00000
     22     -23.0572      1.00000
     23     -23.0140      1.00000
     24     -22.9784      1.00000
     25     -22.3603      1.00000
     26     -22.2989      1.00000
     27     -21.5591      1.00000
     28     -19.8435      1.00000
     29     -19.7809      1.00000
     30     -19.7601      1.00000
     31     -19.7478      1.00000
     32     -19.7210      1.00000
     33     -19.6587      1.00000
     34     -19.4668      1.00000
     35     -17.5274      1.00000
     36     -17.4672      1.00000
     37     -17.4500      1.00000
     38     -17.4206      1.00000
     39     -17.4054      1.00000
     40     -17.3392      1.00000
     41     -16.9262      1.00000
     42     -16.8583      1.00000
     43     -16.8381      1.00000
     44     -16.8265      1.00000
     45     -16.8005      1.00000
     46     -16.7372      1.00000
     47     -14.8806      1.00000
     48     -14.7475      1.00000
     49     -14.7156      1.00000
     50     -14.6887      1.00000
     51     -14.6591      1.00000
     52     -14.5908      1.00000
     53     -13.4189      1.00000
     54     -13.3540      1.00000
     55     -13.3379      1.00000
     56     -13.3157      1.00000
     57     -13.2932      1.00000
     58     -13.2291      1.00000
     59     -13.0740      1.00000
     60     -12.7207      1.00000
     61     -12.6978      1.00000
     62     -12.6697      1.00000
     63     -12.6009      1.00000
     64     -12.5290      1.00000
     65     -12.1603      1.00000
     66     -12.0160      1.00000
     67     -11.9789      1.00000
     68     -11.9647      1.00000
     69     -11.9387      1.00000
     70     -11.8703      1.00000
     71     -11.2976      1.00000
     72     -11.2329      1.00000
     73     -11.2125      1.00000
     74     -11.1676      1.00000
     75     -11.1469      1.00000
     76     -11.1006      1.00000
     77     -10.9586      1.00000
     78     -10.9153      1.00000
     79     -10.8387      1.00000
     80     -10.7794      1.00000
     81     -10.7545      1.00000
     82     -10.6474      1.00000
     83     -10.6431      1.00000
     84     -10.5639      1.00000
     85     -10.4749      1.00000
     86     -10.3416      1.00000
     87     -10.3291      1.00000
     88     -10.2806      1.00000
     89     -10.2734      1.00000
     90     -10.2480      1.00000
     91     -10.1769      1.00000
     92     -10.1413      1.00000
     93      -9.9991      1.00000
     94      -9.9387      1.00000
     95      -9.7235      1.00000
     96      -9.6902      1.00000
     97      -9.6395      1.00000
     98      -9.5727      1.00000
     99      -9.4971      1.00000
    100      -9.4573      1.00000
    101      -9.4292      1.00000
    102      -9.4137      1.00000
    103      -9.3479      1.00000
    104      -9.2655      1.00000
    105      -9.2455      1.00000
    106      -9.2393      1.00000
    107      -9.2140      1.00000
    108      -9.2001      1.00000
    109      -9.1768      1.00000
    110      -9.1636      1.00000
    111      -9.1412      1.00000
    112      -9.1221      1.00000
    113      -9.1029      1.00000
    114      -9.0807      1.00000
    115      -9.0689      1.00000
    116      -9.0460      1.00000
    117      -9.0218      1.00000
    118      -9.0159      1.00000
    119      -8.9959      1.00000
    120      -8.9561      1.00000
    121      -8.9491      1.00000
    122      -8.9112      1.00000
    123      -8.6389      1.00000
    124      -8.5636      1.00000
    125      -8.5407      1.00000
    126      -8.5272      1.00000
    127      -8.4967      1.00000
    128      -8.4726      1.00000
    129      -8.4267      1.00000
    130      -8.1739      1.00000
    131      -8.1242      1.00000
    132      -7.9600      1.00000
    133      -7.8251      1.00000
    134      -7.8011      1.00000
    135      -7.7707      1.00000
    136      -7.7074      1.00000
    137      -7.6733      1.00000
    138      -7.4585      1.00000
    139      -7.4317      1.00000
    140      -7.3811      1.00000
    141      -7.3488      1.00000
    142      -7.3372      1.00000
    143      -7.2371      1.00000
    144      -7.2262      1.00000
    145      -7.1853      1.00000
    146      -7.0620      1.00000
    147      -7.0439      1.00000
    148      -7.0061      1.00000
    149      -6.8854      1.00000
    150      -6.7542      1.00000
    151      -6.6721      1.00000
    152      -6.5932      1.00000
    153      -6.5722      1.00000
    154      -6.5381      1.00000
    155      -6.5146      1.00000
    156      -6.5017      1.00000
    157      -6.4842      1.00000
    158      -6.4712      1.00000
    159      -6.4516      1.00000
    160      -6.4178      1.00000
    161      -6.3889      1.00000
    162      -6.3731      1.00000
    163      -6.3251      1.00000
    164      -6.2893      1.00000
    165      -6.1856      1.00000
    166      -6.1261      1.00000
    167      -6.0797      1.00000
    168      -5.9859      1.00000
    169      -5.9481      1.00000
    170      -5.9183      1.00000
    171      -5.8680      1.00000
    172      -5.8005      1.00000
    173      -5.7500      1.00000
    174      -5.7429      1.00000
    175      -5.7206      1.00000
    176      -5.6811      1.00000
    177      -5.6408      1.00000
    178      -5.6278      1.00000
    179      -5.6002      1.00000
    180      -5.5832      1.00000
    181      -5.5287      1.00000
    182      -5.4996      1.00000
    183      -5.4710      1.00000
    184      -5.4502      1.00000
    185      -5.4014      1.00000
    186      -5.3760      1.00000
    187      -5.2698      1.00000
    188      -5.2305      1.00000
    189      -5.1611      1.00000
    190      -5.1178      1.00000
    191      -5.0415      1.00000
    192      -5.0254      1.00000
    193      -4.9662      1.00000
    194      -4.9575      1.00000
    195      -4.9279      1.00000
    196      -4.9044      1.00000
    197      -4.8453      1.00000
    198      -4.8099      1.00000
    199      -4.7859      1.00000
    200      -4.7571      1.00000
    201      -4.7388      1.00000
    202      -4.7268      1.00000
    203      -4.7155      1.00000
    204      -4.6966      1.00000
    205      -4.6734      1.00000
    206      -4.6220      1.00000
    207      -4.6075      1.00000
    208      -4.5280      1.00000
    209      -4.3284      1.00000
    210      -4.2956      1.00000
    211      -3.6322      1.00000
    212      -3.5671      1.00000
    213      -3.3105      1.00000
    214      -3.1236      1.00000
    215      -3.0183      1.00000
    216      -2.7043      0.00000
    217      -2.6036      0.00000
    218      -2.5535      0.00000
    219      -2.5458      0.00000
    220      -2.4800      0.00000
    221      -2.4489      0.00000
    222      -2.1987      0.00000
    223      -1.9103      0.00000
    224      -1.6980      0.00000
    225      -1.4537      0.00000
    226      -1.4424      0.00000
    227      -1.4070      0.00000
    228      -1.2748      0.00000
    229      -1.1314      0.00000
    230      -1.0734      0.00000
    231      -1.0485      0.00000
    232      -0.9725      0.00000
    233      -0.9559      0.00000
    234      -0.8633      0.00000
    235      -0.8412      0.00000
    236      -0.7280      0.00000
    237      -0.4649      0.00000
    238      -0.2897      0.00000
    239       0.3378      0.00000
    240       0.3972      0.00000
    241       0.4130      0.00000
    242       0.4448      0.00000
    243       0.4973      0.00000
    244       0.5521      0.00000
    245       0.6373      0.00000
    246       0.6673      0.00000
    247       0.8074      0.00000
    248       0.8842      0.00000
    249       0.9742      0.00000
    250       0.9873      0.00000
    251       1.0414      0.00000
    252       1.4003      0.00000
    253       1.6150      0.00000
    254       1.7536      0.00000
    255       1.8649      0.00000
    256       1.9174      0.00000
    257       1.9748      0.00000
    258       2.0534      0.00000
    259       2.1367      0.00000
    260       2.1741      0.00000
    261       2.2042      0.00000
    262       2.2561      0.00000
    263       2.2739      0.00000
    264       2.3265      0.00000
    265       2.4341      0.00000
    266       2.5247      0.00000
    267       2.5623      0.00000
    268       2.5877      0.00000
    269       2.5933      0.00000
    270       2.6227      0.00000
    271       2.6743      0.00000
    272       2.6967      0.00000
    273       2.7743      0.00000
    274       2.8006      0.00000
    275       2.8570      0.00000
    276       2.9827      0.00000
    277       3.0581      0.00000
    278       3.2074      0.00000
    279       3.2357      0.00000
    280       3.3093      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5160      1.00000
      2     -25.5055      1.00000
      3     -25.4096      1.00000
      4     -25.3799      1.00000
      5     -25.3718      1.00000
      6     -25.3577      1.00000
      7     -25.3522      1.00000
      8     -25.3202      1.00000
      9     -25.3168      1.00000
     10     -25.2773      1.00000
     11     -25.2509      1.00000
     12     -25.1872      1.00000
     13     -23.3478      1.00000
     14     -23.3275      1.00000
     15     -23.2317      1.00000
     16     -23.2262      1.00000
     17     -23.2068      1.00000
     18     -23.1634      1.00000
     19     -23.1179      1.00000
     20     -23.1144      1.00000
     21     -23.0574      1.00000
     22     -23.0572      1.00000
     23     -23.0139      1.00000
     24     -22.9784      1.00000
     25     -22.3603      1.00000
     26     -22.2989      1.00000
     27     -21.5591      1.00000
     28     -19.8435      1.00000
     29     -19.7808      1.00000
     30     -19.7601      1.00000
     31     -19.7478      1.00000
     32     -19.7211      1.00000
     33     -19.6587      1.00000
     34     -19.4668      1.00000
     35     -17.5261      1.00000
     36     -17.4652      1.00000
     37     -17.4521      1.00000
     38     -17.4206      1.00000
     39     -17.4065      1.00000
     40     -17.3394      1.00000
     41     -16.9262      1.00000
     42     -16.8583      1.00000
     43     -16.8381      1.00000
     44     -16.8265      1.00000
     45     -16.8005      1.00000
     46     -16.7372      1.00000
     47     -14.8505      1.00000
     48     -14.7688      1.00000
     49     -14.7201      1.00000
     50     -14.6974      1.00000
     51     -14.6585      1.00000
     52     -14.5920      1.00000
     53     -13.4198      1.00000
     54     -13.3531      1.00000
     55     -13.3425      1.00000
     56     -13.3158      1.00000
     57     -13.2969      1.00000
     58     -13.2305      1.00000
     59     -12.9725      1.00000
     60     -12.8320      1.00000
     61     -12.6961      1.00000
     62     -12.6630      1.00000
     63     -12.6007      1.00000
     64     -12.5387      1.00000
     65     -12.1024      1.00000
     66     -12.0299      1.00000
     67     -11.9945      1.00000
     68     -11.9722      1.00000
     69     -11.9371      1.00000
     70     -11.8723      1.00000
     71     -11.3315      1.00000
     72     -11.3021      1.00000
     73     -11.2146      1.00000
     74     -11.1213      1.00000
     75     -11.0195      1.00000
     76     -11.0154      1.00000
     77     -10.9705      1.00000
     78     -10.9311      1.00000
     79     -10.8775      1.00000
     80     -10.8196      1.00000
     81     -10.7824      1.00000
     82     -10.7631      1.00000
     83     -10.6434      1.00000
     84     -10.4719      1.00000
     85     -10.4095      1.00000
     86     -10.3786      1.00000
     87     -10.3178      1.00000
     88     -10.3056      1.00000
     89     -10.2807      1.00000
     90     -10.2060      1.00000
     91     -10.1804      1.00000
     92     -10.1590      1.00000
     93     -10.0330      1.00000
     94      -9.9351      1.00000
     95      -9.7300      1.00000
     96      -9.6916      1.00000
     97      -9.6459      1.00000
     98      -9.5715      1.00000
     99      -9.4805      1.00000
    100      -9.4507      1.00000
    101      -9.4186      1.00000
    102      -9.4013      1.00000
    103      -9.3482      1.00000
    104      -9.3025      1.00000
    105      -9.2428      1.00000
    106      -9.2203      1.00000
    107      -9.2002      1.00000
    108      -9.1840      1.00000
    109      -9.1727      1.00000
    110      -9.1550      1.00000
    111      -9.1349      1.00000
    112      -9.1078      1.00000
    113      -9.1007      1.00000
    114      -9.0965      1.00000
    115      -9.0723      1.00000
    116      -9.0525      1.00000
    117      -9.0257      1.00000
    118      -9.0214      1.00000
    119      -9.0076      1.00000
    120      -8.9879      1.00000
    121      -8.9538      1.00000
    122      -8.9192      1.00000
    123      -8.6387      1.00000
    124      -8.5634      1.00000
    125      -8.5402      1.00000
    126      -8.5277      1.00000
    127      -8.4993      1.00000
    128      -8.4812      1.00000
    129      -8.4284      1.00000
    130      -8.0787      1.00000
    131      -8.0282      1.00000
    132      -8.0031      1.00000
    133      -7.9781      1.00000
    134      -7.7993      1.00000
    135      -7.7348      1.00000
    136      -7.6806      1.00000
    137      -7.6226      1.00000
    138      -7.5767      1.00000
    139      -7.5680      1.00000
    140      -7.3563      1.00000
    141      -7.2819      1.00000
    142      -7.2398      1.00000
    143      -7.2155      1.00000
    144      -7.2004      1.00000
    145      -7.1725      1.00000
    146      -7.0676      1.00000
    147      -7.0386      1.00000
    148      -7.0188      1.00000
    149      -6.9558      1.00000
    150      -6.7511      1.00000
    151      -6.6802      1.00000
    152      -6.5926      1.00000
    153      -6.5695      1.00000
    154      -6.5350      1.00000
    155      -6.5250      1.00000
    156      -6.4921      1.00000
    157      -6.4876      1.00000
    158      -6.4650      1.00000
    159      -6.4385      1.00000
    160      -6.4189      1.00000
    161      -6.3932      1.00000
    162      -6.3728      1.00000
    163      -6.3238      1.00000
    164      -6.2882      1.00000
    165      -6.1889      1.00000
    166      -6.1246      1.00000
    167      -6.0803      1.00000
    168      -5.9852      1.00000
    169      -5.9477      1.00000
    170      -5.9186      1.00000
    171      -5.8691      1.00000
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    173      -5.7443      1.00000
    174      -5.7429      1.00000
    175      -5.7133      1.00000
    176      -5.6836      1.00000
    177      -5.6408      1.00000
    178      -5.6304      1.00000
    179      -5.6021      1.00000
    180      -5.5886      1.00000
    181      -5.5192      1.00000
    182      -5.5131      1.00000
    183      -5.4721      1.00000
    184      -5.4461      1.00000
    185      -5.4015      1.00000
    186      -5.3729      1.00000
    187      -5.2691      1.00000
    188      -5.2415      1.00000
    189      -5.1615      1.00000
    190      -5.1097      1.00000
    191      -5.0513      1.00000
    192      -5.0034      1.00000
    193      -4.9751      1.00000
    194      -4.9660      1.00000
    195      -4.9334      1.00000
    196      -4.8846      1.00000
    197      -4.8345      1.00000
    198      -4.8070      1.00000
    199      -4.7882      1.00000
    200      -4.7501      1.00000
    201      -4.7334      1.00000
    202      -4.7261      1.00000
    203      -4.7121      1.00000
    204      -4.7097      1.00000
    205      -4.6838      1.00000
    206      -4.6326      1.00000
    207      -4.6151      1.00000
    208      -4.5279      1.00000
    209      -4.3236      1.00000
    210      -4.3006      1.00000
    211      -3.6001      1.00000
    212      -3.5985      1.00000
    213      -3.2934      1.00000
    214      -3.1356      1.00000
    215      -3.0183      1.00000
    216      -2.7044      0.00000
    217      -2.6034      0.00000
    218      -2.5534      0.00000
    219      -2.5460      0.00000
    220      -2.4807      0.00000
    221      -2.4502      0.00000
    222      -2.1987      0.00000
    223      -1.9100      0.00000
    224      -1.6978      0.00000
    225      -1.4532      0.00000
    226      -1.4436      0.00000
    227      -1.4064      0.00000
    228      -1.2750      0.00000
    229      -1.1001      0.00000
    230      -1.0528      0.00000
    231      -1.0247      0.00000
    232      -1.0007      0.00000
    233      -0.9982      0.00000
    234      -0.8628      0.00000
    235      -0.8439      0.00000
    236      -0.7476      0.00000
    237      -0.4653      0.00000
    238      -0.2896      0.00000
    239       0.3434      0.00000
    240       0.4115      0.00000
    241       0.4287      0.00000
    242       0.4447      0.00000
    243       0.4720      0.00000
    244       0.5362      0.00000
    245       0.6946      0.00000
    246       0.7648      0.00000
    247       0.7725      0.00000
    248       0.8818      0.00000
    249       0.8972      0.00000
    250       1.0231      0.00000
    251       1.2201      0.00000
    252       1.2527      0.00000
    253       1.6273      0.00000
    254       1.6584      0.00000
    255       1.6685      0.00000
    256       1.8067      0.00000
    257       1.8715      0.00000
    258       1.8817      0.00000
    259       2.0964      0.00000
    260       2.1303      0.00000
    261       2.2061      0.00000
    262       2.2695      0.00000
    263       2.4659      0.00000
    264       2.5097      0.00000
    265       2.5285      0.00000
    266       2.5361      0.00000
    267       2.5937      0.00000
    268       2.6144      0.00000
    269       2.6794      0.00000
    270       2.7199      0.00000
    271       2.7388      0.00000
    272       2.8271      0.00000
    273       2.8637      0.00000
    274       2.9289      0.00000
    275       3.0060      0.00000
    276       3.0486      0.00000
    277       3.0996      0.00000
    278       3.2275      0.00000
    279       3.3528      0.00000
    280       3.4399      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
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      2     -25.5055      1.00000
      3     -25.4096      1.00000
      4     -25.3799      1.00000
      5     -25.3718      1.00000
      6     -25.3578      1.00000
      7     -25.3522      1.00000
      8     -25.3202      1.00000
      9     -25.3168      1.00000
     10     -25.2773      1.00000
     11     -25.2509      1.00000
     12     -25.1872      1.00000
     13     -23.3478      1.00000
     14     -23.3275      1.00000
     15     -23.2317      1.00000
     16     -23.2262      1.00000
     17     -23.2068      1.00000
     18     -23.1634      1.00000
     19     -23.1179      1.00000
     20     -23.1143      1.00000
     21     -23.0574      1.00000
     22     -23.0572      1.00000
     23     -23.0139      1.00000
     24     -22.9784      1.00000
     25     -22.3603      1.00000
     26     -22.2989      1.00000
     27     -21.5591      1.00000
     28     -19.8435      1.00000
     29     -19.7808      1.00000
     30     -19.7602      1.00000
     31     -19.7478      1.00000
     32     -19.7210      1.00000
     33     -19.6587      1.00000
     34     -19.4668      1.00000
     35     -17.5256      1.00000
     36     -17.4649      1.00000
     37     -17.4535      1.00000
     38     -17.4206      1.00000
     39     -17.4059      1.00000
     40     -17.3393      1.00000
     41     -16.9262      1.00000
     42     -16.8583      1.00000
     43     -16.8381      1.00000
     44     -16.8265      1.00000
     45     -16.8005      1.00000
     46     -16.7372      1.00000
     47     -14.8360      1.00000
     48     -14.7925      1.00000
     49     -14.7176      1.00000
     50     -14.6906      1.00000
     51     -14.6592      1.00000
     52     -14.5916      1.00000
     53     -13.4198      1.00000
     54     -13.3527      1.00000
     55     -13.3447      1.00000
     56     -13.3159      1.00000
     57     -13.2959      1.00000
     58     -13.2305      1.00000
     59     -12.9307      1.00000
     60     -12.8849      1.00000
     61     -12.6861      1.00000
     62     -12.6536      1.00000
     63     -12.6139      1.00000
     64     -12.5353      1.00000
     65     -12.0923      1.00000
     66     -12.0421      1.00000
     67     -11.9884      1.00000
     68     -11.9718      1.00000
     69     -11.9392      1.00000
     70     -11.8718      1.00000
     71     -11.3505      1.00000
     72     -11.2940      1.00000
     73     -11.1781      1.00000
     74     -11.1009      1.00000
     75     -11.0512      1.00000
     76     -11.0269      1.00000
     77     -10.9978      1.00000
     78     -10.9354      1.00000
     79     -10.8546      1.00000
     80     -10.8124      1.00000
     81     -10.7781      1.00000
     82     -10.7620      1.00000
     83     -10.6465      1.00000
     84     -10.4656      1.00000
     85     -10.4239      1.00000
     86     -10.4072      1.00000
     87     -10.3173      1.00000
     88     -10.2850      1.00000
     89     -10.2667      1.00000
     90     -10.2276      1.00000
     91     -10.1689      1.00000
     92     -10.1171      1.00000
     93     -10.0762      1.00000
     94      -9.9236      1.00000
     95      -9.7258      1.00000
     96      -9.6968      1.00000
     97      -9.6538      1.00000
     98      -9.5509      1.00000
     99      -9.4704      1.00000
    100      -9.4646      1.00000
    101      -9.4449      1.00000
    102      -9.3877      1.00000
    103      -9.3420      1.00000
    104      -9.3046      1.00000
    105      -9.2479      1.00000
    106      -9.2145      1.00000
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    214      -3.1300      1.00000
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    216      -2.7098      0.00000
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    223      -1.9104      0.00000
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    239       0.3520      0.00000
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    279       3.3174      0.00000
    280       3.4301      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
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      3     -25.4096      1.00000
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      8     -25.3202      1.00000
      9     -25.3168      1.00000
     10     -25.2773      1.00000
     11     -25.2509      1.00000
     12     -25.1872      1.00000
     13     -23.3478      1.00000
     14     -23.3275      1.00000
     15     -23.2317      1.00000
     16     -23.2262      1.00000
     17     -23.2068      1.00000
     18     -23.1634      1.00000
     19     -23.1179      1.00000
     20     -23.1143      1.00000
     21     -23.0574      1.00000
     22     -23.0572      1.00000
     23     -23.0139      1.00000
     24     -22.9784      1.00000
     25     -22.3603      1.00000
     26     -22.2989      1.00000
     27     -21.5591      1.00000
     28     -19.8435      1.00000
     29     -19.7809      1.00000
     30     -19.7601      1.00000
     31     -19.7478      1.00000
     32     -19.7211      1.00000
     33     -19.6587      1.00000
     34     -19.4668      1.00000
     35     -17.5267      1.00000
     36     -17.4665      1.00000
     37     -17.4493      1.00000
     38     -17.4206      1.00000
     39     -17.4072      1.00000
     40     -17.3396      1.00000
     41     -16.9262      1.00000
     42     -16.8583      1.00000
     43     -16.8380      1.00000
     44     -16.8265      1.00000
     45     -16.8006      1.00000
     46     -16.7372      1.00000
     47     -14.8611      1.00000
     48     -14.7438      1.00000
     49     -14.7185      1.00000
     50     -14.7118      1.00000
     51     -14.6585      1.00000
     52     -14.5932      1.00000
     53     -13.4202      1.00000
     54     -13.3558      1.00000
     55     -13.3346      1.00000
     56     -13.3154      1.00000
     57     -13.3001      1.00000
     58     -13.2318      1.00000
     59     -12.9959      1.00000
     60     -12.8022      1.00000
     61     -12.6980      1.00000
     62     -12.6561      1.00000
     63     -12.5964      1.00000
     64     -12.5518      1.00000
     65     -12.1169      1.00000
     66     -12.0150      1.00000
     67     -11.9962      1.00000
     68     -11.9741      1.00000
     69     -11.9370      1.00000
     70     -11.8737      1.00000
     71     -11.3430      1.00000
     72     -11.2814      1.00000
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     77     -10.9465      1.00000
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     80     -10.8241      1.00000
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     86     -10.3812      1.00000
     87     -10.3343      1.00000
     88     -10.2971      1.00000
     89     -10.2902      1.00000
     90     -10.2140      1.00000
     91     -10.1840      1.00000
     92     -10.1611      1.00000
     93      -9.9935      1.00000
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     95      -9.7214      1.00000
     96      -9.6961      1.00000
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    265       2.5120      0.00000
    266       2.5158      0.00000
    267       2.5983      0.00000
    268       2.6150      0.00000
    269       2.6911      0.00000
    270       2.7067      0.00000
    271       2.7178      0.00000
    272       2.7807      0.00000
    273       2.8406      0.00000
    274       2.9906      0.00000
    275       3.0072      0.00000
    276       3.0563      0.00000
    277       3.1435      0.00000
    278       3.2500      0.00000
    279       3.3731      0.00000
    280       3.4796      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
-10.244  -0.014  -0.077  -0.006   0.046 -10.655  -0.014  -0.075
 -0.014 -10.269  -0.005   0.033  -0.003  -0.014 -10.680  -0.005
 -0.077  -0.005 -10.203  -0.010   0.055  -0.075  -0.005 -10.614
 -0.006   0.033  -0.010 -10.243   0.010  -0.006   0.031  -0.009
  0.046  -0.003   0.055   0.010 -10.338   0.045  -0.003   0.054
-10.655  -0.014  -0.075  -0.006   0.045 -11.026  -0.013  -0.074
 -0.014 -10.680  -0.005   0.031  -0.003  -0.013 -11.052  -0.005
 -0.075  -0.005 -10.614  -0.009   0.054  -0.074  -0.005 -10.987
 -0.006   0.031  -0.009 -10.654   0.010  -0.005   0.030  -0.009
  0.045  -0.003   0.054   0.010 -10.747   0.045  -0.003   0.053
 -0.017  -0.000  -0.011   0.000   0.009  -0.017  -0.000  -0.011
 -0.032  -0.001  -0.021   0.000   0.018  -0.032  -0.001  -0.021
  0.031   0.001   0.010  -0.001  -0.000   0.030   0.001   0.009
 -0.001  -0.007   0.001   0.022  -0.000  -0.001  -0.007   0.001
 -0.024  -0.001  -0.023   0.000   0.032  -0.023  -0.001  -0.022
  0.034   0.001   0.011  -0.001  -0.001   0.033   0.001   0.011
 -0.001  -0.007   0.001   0.024  -0.000  -0.001  -0.007   0.001
 -0.027  -0.001  -0.026   0.000   0.035  -0.026  -0.001  -0.025
 pseudopotential strength for first ion, spin component:           2
-12.997  -0.005  -0.012  -0.012  -0.029 -13.321  -0.005  -0.012
 -0.005 -12.939  -0.005   0.042   0.018  -0.005 -13.264  -0.005
 -0.012  -0.005 -12.997  -0.001  -0.050  -0.012  -0.005 -13.320
 -0.012   0.042  -0.001 -12.951  -0.024  -0.011   0.041  -0.001
 -0.029   0.018  -0.050  -0.024 -12.926  -0.029   0.018  -0.049
-13.321  -0.005  -0.012  -0.011  -0.029 -13.608  -0.005  -0.012
 -0.005 -13.264  -0.005   0.041   0.018  -0.005 -13.552  -0.005
 -0.012  -0.005 -13.320  -0.001  -0.049  -0.012  -0.005 -13.607
 -0.011   0.041  -0.001 -13.275  -0.023  -0.011   0.041  -0.001
 -0.029   0.018  -0.049  -0.023 -13.252  -0.028   0.017  -0.048
 -0.001   0.005   0.005   0.004  -0.010  -0.002   0.005   0.005
 -0.001   0.010   0.010   0.008  -0.019  -0.001   0.010   0.010
  0.010  -0.000  -0.000   0.000   0.006   0.009  -0.000  -0.001
  0.000  -0.004   0.000   0.013   0.000   0.000  -0.004   0.000
  0.003   0.000  -0.003   0.000   0.008   0.003   0.000  -0.003
  0.006  -0.001  -0.002   0.000   0.007   0.006  -0.001  -0.002
  0.000  -0.004   0.000   0.012   0.000   0.000  -0.003   0.000
  0.007   0.000   0.001   0.000   0.004   0.007   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  8.180  -0.047   1.845  -0.062  -1.475  -6.358   0.039  -2.003   0.056   1.635   0.129  -0.118   0.353  -0.026  -0.820  -0.008
 -0.047  11.801   0.055   3.335  -0.103   0.038  -9.613  -0.065  -3.270   0.124  -0.076   0.005   0.021   0.158  -0.030   0.000
  1.845   0.055   6.749  -0.026  -1.183  -2.002  -0.065  -4.813   0.029   1.287   0.070  -0.039   0.303  -0.008  -0.542  -0.025
 -0.062   3.335  -0.026   7.882   0.062   0.054  -3.273   0.028  -5.795  -0.085  -0.052   0.007  -0.025  -0.163  -0.006   0.002
 -1.475  -0.103  -1.183   0.062   6.679   1.636   0.124   1.285  -0.085  -4.728  -0.128   0.061  -0.466  -0.010   0.411   0.053
 -6.358   0.038  -2.002   0.054   1.636   5.775  -0.026   2.189  -0.053  -1.824  -0.110   0.093  -0.395   0.028   0.869   0.031
  0.039  -9.613  -0.065  -3.273   0.124  -0.026   8.769   0.074   3.241  -0.133   0.080  -0.006  -0.024  -0.146   0.030   0.001
 -2.003  -0.065  -4.813   0.028   1.285   2.189   0.074   4.084  -0.028  -1.443  -0.104   0.034  -0.320   0.007   0.583   0.036
  0.056  -3.270   0.029  -5.795  -0.085  -0.053   3.241  -0.028   5.001   0.088   0.051  -0.007   0.028   0.132   0.006  -0.003
  1.635   0.124   1.287  -0.085  -4.728  -1.824  -0.133  -1.443   0.088   4.102   0.177  -0.062   0.470   0.013  -0.472  -0.061
  0.129  -0.076   0.070  -0.052  -0.128  -0.110   0.080  -0.104   0.051   0.177   2.161  -0.359   0.099  -0.003  -0.247  -0.016
 -0.118   0.005  -0.039   0.007   0.061   0.093  -0.006   0.034  -0.007  -0.062  -0.359   0.079  -0.016   0.000   0.043   0.003
  0.353   0.021   0.303  -0.025  -0.466  -0.395  -0.024  -0.320   0.028   0.470   0.099  -0.016   0.308   0.006   0.011  -0.040
 -0.026   0.158  -0.008  -0.163  -0.010   0.028  -0.146   0.007   0.132   0.013  -0.003   0.000   0.006   0.317   0.003  -0.001
 -0.820  -0.030  -0.542  -0.006   0.411   0.869   0.030   0.583   0.006  -0.472  -0.247   0.043   0.011   0.003   0.313  -0.001
 -0.008   0.000  -0.025   0.002   0.053   0.031   0.001   0.036  -0.003  -0.061  -0.016   0.003  -0.040  -0.001  -0.001   0.007
  0.002  -0.029   0.002   0.048   0.001  -0.003   0.027  -0.002  -0.036  -0.001   0.000  -0.000  -0.001  -0.043  -0.000   0.000
  0.066   0.002   0.043   0.001  -0.018  -0.096  -0.003  -0.066  -0.001   0.045   0.043  -0.009  -0.001  -0.000  -0.043  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -6.144   0.049  -0.718   0.041   0.632   3.731  -0.038   0.614  -0.037  -0.546   0.068   0.071  -0.105   0.008   0.247  -0.040
  0.049  -9.264  -0.044  -2.394   0.117  -0.037   6.385   0.035   1.992  -0.081   0.032   0.006  -0.011  -0.039   0.013  -0.002
 -0.718  -0.044  -5.460   0.034   0.339   0.614   0.035   3.166  -0.021  -0.326   0.035   0.016  -0.089   0.001   0.150  -0.016
  0.041  -2.394   0.034  -6.426  -0.103  -0.039   1.992  -0.022   4.006   0.058   0.017  -0.001   0.009   0.048   0.002   0.001
  0.632   0.117   0.339  -0.103  -4.958  -0.540  -0.080  -0.326   0.058   2.865  -0.055  -0.006   0.131   0.006  -0.109   0.010
  3.731  -0.037   0.614  -0.039  -0.540  -2.188   0.031  -0.456   0.031   0.395  -0.037  -0.051   0.068  -0.004  -0.154   0.029
 -0.038   6.385   0.035   1.992  -0.080   0.031  -4.349  -0.025  -1.583   0.056  -0.020  -0.007   0.007   0.026  -0.009   0.002
  0.614   0.035   3.166  -0.022  -0.326  -0.456  -0.025  -1.784   0.015   0.231  -0.039  -0.012   0.058  -0.001  -0.091   0.013
 -0.037   1.992  -0.021   4.006   0.058   0.031  -1.583   0.015  -2.444  -0.035  -0.010  -0.001  -0.005  -0.034  -0.002  -0.001
 -0.546  -0.081  -0.326   0.058   2.865   0.395   0.056   0.231  -0.035  -1.545   0.060   0.008  -0.082  -0.003   0.060  -0.010
  0.068   0.032   0.035   0.017  -0.055  -0.037  -0.020  -0.039  -0.010   0.060   0.275  -0.116   0.011  -0.001  -0.030  -0.001
  0.071   0.006   0.016  -0.001  -0.006  -0.051  -0.007  -0.012  -0.001   0.008  -0.116   0.025  -0.003   0.000   0.007   0.001
 -0.105  -0.011  -0.089   0.009   0.131   0.068   0.007   0.058  -0.005  -0.082   0.011  -0.003  -0.002  -0.000   0.013  -0.007
  0.008  -0.039   0.001   0.048   0.006  -0.004   0.026  -0.001  -0.034  -0.003  -0.001   0.000  -0.000   0.006  -0.000  -0.000
  0.247   0.013   0.150   0.002  -0.109  -0.154  -0.009  -0.091  -0.002   0.060  -0.030   0.007   0.013  -0.000  -0.012   0.000
 -0.040  -0.002  -0.016   0.001   0.010   0.029   0.002   0.013  -0.001  -0.010  -0.001   0.001  -0.007  -0.000   0.000   0.001
  0.001   0.005  -0.001  -0.024  -0.000  -0.001  -0.002   0.000   0.014  -0.000   0.000  -0.000  -0.000  -0.007  -0.000   0.000
  0.042   0.002   0.032  -0.001  -0.039  -0.034  -0.002  -0.025   0.000   0.029   0.004  -0.002   0.000  -0.000  -0.007   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.363   0.519   5.956   6.838
  2        0.406   0.667   6.203   7.275
  3        0.356   0.504   5.967   6.827
  4        0.372   0.534   5.957   6.864
  5        0.366   0.523   5.957   6.846
  6        0.424   0.687   6.265   7.376
  7        0.641   0.047   0.000   0.689
  8        0.641   0.047   0.000   0.688
  9        0.641   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.688
 11        0.642   0.047   0.000   0.689
 12        0.639   0.047   0.000   0.687
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.687
 16        0.639   0.047   0.000   0.687
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.688
 20        0.642   0.047   0.000   0.689
 21        0.640   0.047   0.000   0.687
 22        0.641   0.047   0.000   0.689
 23        0.639   0.047   0.000   0.687
 24        0.641   0.047   0.000   0.688
 25        0.643   0.047   0.000   0.690
 26        0.642   0.047   0.000   0.689
 27        0.641   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.688
 30        0.640   0.047   0.000   0.687
 31        0.621   0.116   0.000   0.736
 32        0.872   1.769   0.000   2.641
 33        0.871   1.767   0.000   2.637
 34        0.871   1.768   0.000   2.639
 35        0.871   1.767   0.000   2.639
 36        0.871   1.768   0.000   2.639
 37        0.871   1.768   0.000   2.640
 38        0.872   1.769   0.000   2.641
 39        0.871   1.768   0.000   2.639
 40        0.871   1.766   0.000   2.637
 41        0.871   1.768   0.000   2.639
 42        0.871   1.767   0.000   2.638
 43        0.871   1.769   0.000   2.640
 44        0.871   1.768   0.000   2.639
 45        0.871   1.768   0.000   2.639
 46        0.871   1.768   0.000   2.640
 47        0.871   1.770   0.000   2.641
 48        0.871   1.767   0.000   2.638
 49        0.871   1.768   0.000   2.639
 50        0.871   1.769   0.000   2.639
 51        0.871   1.767   0.000   2.638
 52        0.871   1.768   0.000   2.639
 53        0.872   1.769   0.000   2.641
 54        0.871   1.768   0.000   2.639
 55        0.871   1.766   0.000   2.637
 56        0.861   1.696   0.000   2.557
 57        0.866   1.766   0.000   2.633
 58        0.861   1.695   0.000   2.556
 59        0.866   1.765   0.000   2.631
 60        0.861   1.689   0.000   2.550
 61        0.866   1.768   0.000   2.634
 62        0.862   1.690   0.000   2.552
 63        0.866   1.771   0.000   2.637
 64        0.861   1.693   0.000   2.554
 65        0.865   1.765   0.000   2.630
 66        0.862   1.694   0.000   2.556
 67        0.867   1.766   0.000   2.633
 68        0.862   1.691   0.000   2.553
 69        0.867   1.771   0.000   2.638
 70        0.862   1.695   0.000   2.556
 71        0.867   1.766   0.000   2.633
 72        0.861   1.693   0.000   2.554
 73        0.865   1.764   0.000   2.629
 74        0.862   1.696   0.000   2.558
 75        0.867   1.766   0.000   2.633
 76        0.861   1.689   0.000   2.550
 77        0.866   1.768   0.000   2.634
 78        0.861   1.696   0.000   2.556
 79        0.866   1.765   0.000   2.631
 80        1.571   3.571   0.000   5.142
 81        1.575   3.552   0.000   5.127
 82        1.572   3.564   0.000   5.136
 83        1.572   3.564   0.000   5.136
 84        1.571   3.567   0.000   5.138
 85        1.575   3.549   0.000   5.125
 86        1.572   3.564   0.000   5.136
 87        1.572   3.569   0.000   5.140
 88        1.576   3.547   0.000   5.123
 89        1.576   3.553   0.000   5.129
 90        1.572   3.563   0.000   5.135
 91        1.571   3.569   0.000   5.139
 92        1.572   3.565   0.000   5.137
 93        1.571   3.567   0.000   5.138
 94        1.575   3.550   0.000   5.125
 95        1.572   3.568   0.000   5.140
 96        1.576   3.547   0.000   5.124
 97        1.571   3.565   0.000   5.136
 98        1.573   3.556   0.000   5.129
 99        1.571   3.564   0.000   5.135
100        1.572   3.568   0.000   5.140
101        1.572   3.565   0.000   5.136
102        1.572   3.569   0.000   5.141
103        1.576   3.548   0.000   5.124
104        1.576   3.446   0.000   5.022
105        1.578   3.442   0.000   5.019
106        1.582   3.458   0.000   5.040
107        1.608   3.239   0.000   4.846
------------------------------------------------
tot      104.018 187.676  36.305 328.000
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.014  -0.038  -3.706  -3.757
  2        0.003   0.003   0.960   0.967
  3        0.015   0.034   3.653   3.702
  4       -0.013  -0.037  -3.700  -3.749
  5        0.013   0.037   3.691   3.741
  6        0.002   0.004   1.230   1.236
  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       -0.002   0.002   0.000   0.001
 32       -0.000  -0.001   0.000  -0.001
 33        0.000   0.001   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  -0.001   0.000  -0.001
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.001   0.000  -0.002
 40        0.000   0.000   0.000   0.001
 41       -0.000  -0.000   0.000  -0.000
 42        0.000  -0.000   0.000  -0.000
 43        0.000  -0.001   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.001   0.000  -0.001
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.001   0.000  -0.001
 48        0.000   0.001   0.000   0.001
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.000   0.000  -0.000
 52        0.000  -0.001   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.002   0.000  -0.002
 55        0.000   0.000   0.000   0.001
 56       -0.000  -0.003   0.000  -0.003
 57       -0.001  -0.005   0.000  -0.006
 58       -0.000  -0.004   0.000  -0.004
 59        0.001   0.002   0.000   0.002
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62       -0.000  -0.001   0.000  -0.001
 63       -0.000  -0.001   0.000  -0.001
 64       -0.000  -0.005   0.000  -0.005
 65        0.001   0.002   0.000   0.003
 66       -0.000  -0.004   0.000  -0.005
 67       -0.001  -0.005   0.000  -0.006
 68       -0.000  -0.001   0.000  -0.001
 69       -0.000  -0.001   0.000  -0.001
 70       -0.000  -0.004   0.000  -0.005
 71       -0.001  -0.005   0.000  -0.006
 72       -0.000  -0.005   0.000  -0.005
 73        0.001   0.002   0.000   0.003
 74       -0.000  -0.003   0.000  -0.003
 75       -0.001  -0.005   0.000  -0.006
 76        0.000   0.000   0.000   0.001
 77       -0.000  -0.001   0.000  -0.001
 78        0.000  -0.004   0.000  -0.003
 79        0.001   0.002   0.000   0.002
 80       -0.007  -0.078   0.000  -0.085
 81        0.000   0.007   0.000   0.007
 82        0.006   0.054   0.000   0.060
 83       -0.006  -0.067   0.000  -0.073
 84        0.007   0.087   0.000   0.094
 85        0.000  -0.017   0.000  -0.017
 86        0.006   0.062   0.000   0.068
 87       -0.007  -0.084   0.000  -0.091
 88        0.001   0.004   0.000   0.005
 89       -0.000  -0.011   0.000  -0.011
 90       -0.006  -0.066   0.000  -0.072
 91        0.007   0.079   0.000   0.086
 92       -0.006  -0.066   0.000  -0.072
 93        0.007   0.085   0.000   0.092
 94        0.000  -0.017   0.000  -0.017
 95       -0.006  -0.081   0.000  -0.088
 96        0.000  -0.000   0.000  -0.000
 97        0.006   0.060   0.000   0.066
 98       -0.000  -0.022   0.000  -0.022
 99       -0.006  -0.068   0.000  -0.074
100        0.006   0.078   0.000   0.084
101        0.006   0.063   0.000   0.069
102       -0.007  -0.085   0.000  -0.091
103        0.001   0.004   0.000   0.005
104       -0.001  -0.018   0.000  -0.019
105       -0.001  -0.012   0.000  -0.013
106        0.002   0.147   0.000   0.150
107        0.007   0.640   0.000   0.648
------------------------------------------------
tot        0.009   0.628   2.128   2.765
 
    FORLOC:  cpu time    0.1010: real time    0.1010
    FORNL :  cpu time   13.8958: real time   13.8982
    STRESS:  cpu time   17.8735: real time   17.8768
    FORCOR:  cpu time    0.4271: real time    0.4273
    OFIELD:  cpu time    0.0011: real time    0.0011

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

         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)   -5.85532

 E6    (eV) :    -4.0405
 E8    (eV) :    -1.8148
 % E8        : 30.99
    FORVDW:  cpu time    0.5181: real time    0.5183

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   310.81512   310.81512   310.81512
  Ewald    2186.59358  2484.55808 15243.08520   261.73452   -88.19307     2.15191
  Hartree  9324.98945  9541.37473 21781.52867   193.81644   -46.44444     3.30319
  E(xc)   -1872.47289 -1872.65198 -1872.72929     0.11734    -0.09179    -0.07661
  Local  -16592.00857-17094.81732-42273.66565  -453.74252   125.04280    -6.74999
  n-local -1039.85525 -1038.57500 -1031.87659     3.08592     1.66682    -0.94322
  augment   406.64495   405.63728   419.94313    -0.78111    -0.79319     1.19442
  Kinetic  7274.78930  7264.63121  7419.19249    -3.78101     8.71783     1.22599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.43000    -3.42479    -4.39876    -0.00954     0.00287     0.00069
  -------------------------------------------------------------------------------------
  Total      -3.93431    -2.45268    -8.10568     0.44006    -0.09217     0.10639
  in kB      -2.04418    -1.27436    -4.21154     0.22865    -0.04789     0.05528
  external pressure =       -2.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3083.61
      direct lattice vectors                 reciprocal lattice vectors
    14.354400000  0.000000000  0.000000000     0.069665050  0.040085072  0.000036922
    -7.127646860 12.387351646  0.000000000     0.000000000  0.080727506  0.000102027
     0.003420208 -0.021917417 17.341885813     0.000000000  0.000000000  0.057663856

  length of vectors
    14.354400000 14.291600000 17.341900000     0.080374334  0.080727570  0.057663856


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.506E+03 0.249E+03 -.537E+01   0.503E+03 -.248E+03 0.527E+01   0.325E+01 -.118E+01 0.111E+00
   0.326E+03 0.182E+03 0.562E+01   -.328E+03 -.182E+03 -.604E+01   0.219E+01 0.696E+00 0.412E+00
   -.398E+02 -.569E+03 0.282E+01   0.389E+02 0.566E+03 -.278E+01   0.950E+00 0.344E+01 -.411E-01
   0.464E+03 -.301E+03 -.202E+01   -.462E+03 0.299E+03 0.203E+01   -.254E+01 0.229E+01 -.772E-02
   -.478E+03 -.307E+03 0.924E+00   0.476E+03 0.305E+03 -.882E+00   0.293E+01 0.258E+01 -.487E-01
   0.141E+01 0.361E+03 0.149E+01   -.139E+01 -.361E+03 -.147E+01   -.371E-01 0.611E+00 -.150E-01
   -.929E+02 0.765E+01 0.802E+01   0.979E+02 -.598E+01 -.107E+02   -.501E+01 -.168E+01 0.266E+01
   0.531E+02 0.725E+02 0.482E+01   -.542E+02 -.777E+02 -.745E+01   0.110E+01 0.516E+01 0.263E+01
   0.416E+02 -.821E+02 0.860E+01   -.456E+02 0.856E+02 -.112E+02   0.397E+01 -.351E+01 0.257E+01
   0.914E+02 -.429E+01 0.983E+01   -.964E+02 0.262E+01 -.124E+02   0.503E+01 0.168E+01 0.258E+01
   -.526E+02 -.777E+02 0.823E+01   0.538E+02 0.829E+02 -.108E+02   -.113E+01 -.518E+01 0.257E+01
   -.361E+02 0.830E+02 0.374E+01   0.400E+02 -.866E+02 -.635E+01   -.397E+01 0.352E+01 0.264E+01
   -.923E+02 -.545E+01 -.873E+01   0.974E+02 0.381E+01 0.113E+02   -.505E+01 0.166E+01 -.257E+01
   0.525E+02 -.767E+02 -.817E+01   -.536E+02 0.819E+02 0.108E+02   0.104E+01 -.518E+01 -.261E+01
   0.390E+02 0.814E+02 -.435E+01   -.430E+02 -.850E+02 0.691E+01   0.400E+01 0.353E+01 -.257E+01
   0.897E+02 0.101E+02 -.284E+01   -.947E+02 -.837E+01 0.546E+01   0.503E+01 -.170E+01 -.263E+01
   -.491E+02 0.769E+02 -.999E+01   0.502E+02 -.821E+02 0.126E+02   -.104E+01 0.520E+01 -.258E+01
   -.417E+02 -.840E+02 -.761E+01   0.457E+02 0.875E+02 0.102E+02   -.399E+01 -.348E+01 -.259E+01
   0.913E+02 -.502E+01 -.111E+02   -.963E+02 0.338E+01 0.137E+02   0.500E+01 0.166E+01 -.267E+01
   -.523E+02 -.779E+02 -.870E+01   0.534E+02 0.831E+02 0.113E+02   -.109E+01 -.517E+01 -.261E+01
   -.360E+02 0.831E+02 -.352E+01   0.400E+02 -.866E+02 0.613E+01   -.397E+01 0.352E+01 -.264E+01
   -.933E+02 0.710E+01 -.724E+01   0.984E+02 -.544E+01 0.982E+01   -.504E+01 -.167E+01 -.259E+01
   0.529E+02 0.734E+02 -.483E+01   -.540E+02 -.786E+02 0.744E+01   0.112E+01 0.519E+01 -.262E+01
   0.417E+02 -.822E+02 -.877E+01   -.457E+02 0.858E+02 0.113E+02   0.397E+01 -.352E+01 -.256E+01
   0.900E+02 0.902E+01 0.204E+01   -.950E+02 -.735E+01 -.452E+01   0.505E+01 -.168E+01 0.249E+01
   -.491E+02 0.772E+02 0.100E+02   0.501E+02 -.824E+02 -.126E+02   -.104E+01 0.520E+01 0.258E+01
   -.418E+02 -.843E+02 0.708E+01   0.458E+02 0.878E+02 -.963E+01   -.399E+01 -.351E+01 0.255E+01
   -.923E+02 -.528E+01 0.951E+01   0.973E+02 0.361E+01 -.121E+02   -.501E+01 0.169E+01 0.263E+01
   0.525E+02 -.769E+02 0.787E+01   -.536E+02 0.821E+02 -.105E+02   0.104E+01 -.519E+01 0.261E+01
   0.386E+02 0.817E+02 0.470E+01   -.426E+02 -.852E+02 -.732E+01   0.399E+01 0.351E+01 0.262E+01
   0.742E+02 0.108E+03 -.643E+02   -.738E+02 -.113E+03 0.702E+02   -.474E+00 0.550E+01 -.588E+01
   -.205E+03 0.292E+02 -.298E+01   0.207E+03 -.287E+02 0.233E+01   -.188E+01 -.420E+00 0.638E+00
   0.121E+03 0.149E+03 -.507E+01   -.121E+03 -.151E+03 0.450E+01   0.607E+00 0.182E+01 0.577E+00
   0.844E+02 -.185E+03 0.338E+01   -.856E+02 0.186E+03 -.399E+01   0.124E+01 -.134E+01 0.601E+00
   0.197E+03 -.168E+02 0.789E+01   -.199E+03 0.164E+02 -.845E+01   0.187E+01 0.371E+00 0.553E+00
   -.126E+03 -.169E+03 -.795E-01   0.126E+03 0.170E+03 -.478E+00   -.574E+00 -.170E+01 0.547E+00
   -.675E+02 0.184E+03 -.108E+02   0.689E+02 -.186E+03 0.102E+02   -.140E+01 0.155E+01 0.650E+00
   -.204E+03 -.203E+02 -.371E+01   0.206E+03 0.199E+02 0.430E+01   -.185E+01 0.393E+00 -.589E+00
   0.127E+03 -.164E+03 0.265E+01   -.127E+03 0.165E+03 -.204E+01   0.581E+00 -.176E+01 -.605E+00
   0.755E+02 0.176E+03 0.520E+01   -.769E+02 -.178E+03 -.458E+01   0.138E+01 0.150E+01 -.605E+00
   0.193E+03 0.334E+02 0.123E+02   -.195E+03 -.329E+02 -.117E+02   0.204E+01 -.481E+00 -.655E+00
   -.113E+03 0.162E+03 -.774E+01   0.113E+03 -.164E+03 0.832E+01   -.575E+00 0.178E+01 -.572E+00
   -.837E+02 -.193E+03 0.181E+01   0.850E+02 0.194E+03 -.118E+01   -.124E+01 -.131E+01 -.627E+00
   0.197E+03 -.187E+02 -.994E+01   -.199E+03 0.183E+02 0.106E+02   0.183E+01 0.400E+00 -.658E+00
   -.125E+03 -.169E+03 -.115E+01   0.126E+03 0.171E+03 0.175E+01   -.552E+00 -.172E+01 -.584E+00
   -.675E+02 0.185E+03 0.112E+02   0.689E+02 -.186E+03 -.106E+02   -.140E+01 0.155E+01 -.655E+00
   -.207E+03 0.280E+02 0.515E+01   0.209E+03 -.277E+02 -.453E+01   -.185E+01 -.374E+00 -.619E+00
   0.121E+03 0.151E+03 0.472E+01   -.121E+03 -.153E+03 -.407E+01   0.650E+00 0.196E+01 -.644E+00
   0.848E+02 -.186E+03 -.396E+01   -.860E+02 0.187E+03 0.456E+01   0.125E+01 -.135E+01 -.596E+00
   0.194E+03 0.317E+02 -.127E+02   -.195E+03 -.314E+02 0.122E+02   0.173E+01 -.370E+00 0.498E+00
   -.113E+03 0.163E+03 0.782E+01   0.113E+03 -.165E+03 -.839E+01   -.563E+00 0.177E+01 0.564E+00
   -.839E+02 -.194E+03 -.348E+01   0.851E+02 0.195E+03 0.288E+01   -.123E+01 -.136E+01 0.602E+00
   -.204E+03 -.200E+02 0.556E+01   0.206E+03 0.196E+02 -.617E+01   -.183E+01 0.400E+00 0.607E+00
   0.127E+03 -.164E+03 -.330E+01   -.127E+03 0.166E+03 0.269E+01   0.585E+00 -.178E+01 0.609E+00
   0.745E+02 0.177E+03 -.493E+01   -.759E+02 -.179E+03 0.434E+01   0.136E+01 0.153E+01 0.587E+00
   -.232E+02 0.201E+03 -.161E+03   0.232E+02 -.205E+03 0.166E+03   -.216E-01 0.316E+01 -.468E+01
   -.823E+01 0.819E+02 -.494E+02   0.822E+01 -.824E+02 0.501E+02   0.103E-01 0.507E+00 -.713E+00
   0.157E+03 -.125E+03 -.163E+03   -.160E+03 0.127E+03 0.167E+03   0.284E+01 -.176E+01 -.464E+01
   0.608E+02 -.505E+02 -.475E+02   -.614E+02 0.507E+02 0.482E+02   0.544E+00 -.202E+00 -.777E+00
   -.172E+03 -.981E+02 -.148E+03   0.175E+03 0.998E+02 0.153E+03   -.278E+01 -.166E+01 -.481E+01
   -.604E+02 -.363E+02 -.354E+02   0.608E+02 0.366E+02 0.361E+02   -.446E+00 -.221E+00 -.705E+00
   -.251E+01 -.197E+03 -.147E+03   0.254E+01 0.201E+03 0.152E+03   -.158E-01 -.332E+01 -.490E+01
   -.252E+01 -.713E+02 -.352E+02   0.250E+01 0.718E+02 0.359E+02   0.293E-01 -.556E+00 -.793E+00
   -.184E+03 0.753E+02 -.159E+03   0.187E+03 -.769E+02 0.164E+03   -.288E+01 0.161E+01 -.483E+01
   -.716E+02 0.273E+02 -.455E+02   0.721E+02 -.277E+02 0.464E+02   -.490E+00 0.423E+00 -.911E+00
   0.185E+03 0.785E+02 -.159E+03   -.188E+03 -.801E+02 0.164E+03   0.285E+01 0.157E+01 -.468E+01
   0.748E+02 0.316E+02 -.490E+02   -.752E+02 -.319E+02 0.498E+02   0.450E+00 0.355E+00 -.795E+00
   -.216E+01 -.198E+03 0.146E+03   0.215E+01 0.202E+03 -.151E+03   0.175E-01 -.328E+01 0.482E+01
   -.277E+01 -.722E+02 0.348E+02   0.277E+01 0.727E+02 -.355E+02   -.151E-02 -.506E+00 0.721E+00
   0.185E+03 0.778E+02 0.159E+03   -.188E+03 -.793E+02 -.164E+03   0.286E+01 0.154E+01 0.465E+01
   0.749E+02 0.316E+02 0.488E+02   -.753E+02 -.319E+02 -.496E+02   0.441E+00 0.351E+00 0.771E+00
   -.183E+03 0.751E+02 0.159E+03   0.186E+03 -.767E+02 -.164E+03   -.286E+01 0.159E+01 0.476E+01
   -.707E+02 0.269E+02 0.449E+02   0.712E+02 -.273E+02 -.457E+02   -.473E+00 0.388E+00 0.842E+00
   -.294E+02 0.200E+03 0.164E+03   0.295E+02 -.203E+03 -.168E+03   -.108E+00 0.328E+01 0.470E+01
   -.113E+02 0.809E+02 0.516E+02   0.112E+02 -.815E+02 -.524E+02   0.105E+00 0.555E+00 0.803E+00
   -.171E+03 -.101E+03 0.147E+03   0.174E+03 0.102E+03 -.152E+03   -.287E+01 -.159E+01 0.483E+01
   -.600E+02 -.376E+02 0.351E+02   0.605E+02 0.378E+02 -.358E+02   -.458E+00 -.232E+00 0.730E+00
   0.159E+03 -.124E+03 0.161E+03   -.162E+03 0.126E+03 -.165E+03   0.281E+01 -.156E+01 0.466E+01
   0.619E+02 -.492E+02 0.461E+02   -.624E+02 0.494E+02 -.468E+02   0.536E+00 -.163E+00 0.740E+00
   -.386E+03 0.282E+03 -.139E+03   0.427E+03 -.278E+03 0.132E+03   -.412E+02 -.331E+01 0.732E+01
   0.376E+03 0.896E+02 -.199E+03   -.394E+03 -.128E+03 0.196E+03   0.182E+02 0.383E+02 0.343E+01
   -.642E+02 -.458E+03 -.120E+03   0.403E+02 0.492E+03 0.111E+03   0.239E+02 -.337E+02 0.884E+01
   0.364E+03 -.282E+03 -.125E+03   -.405E+03 0.279E+03 0.117E+03   0.409E+02 0.339E+01 0.782E+01
   -.443E+03 -.192E+03 -.134E+03   0.462E+03 0.228E+03 0.127E+03   -.185E+02 -.362E+02 0.731E+01
   0.108E+03 0.381E+03 -.187E+03   -.835E+02 -.417E+03 0.184E+03   -.241E+02 0.356E+02 0.352E+01
   -.368E+03 -.280E+03 0.126E+03   0.409E+03 0.276E+03 -.118E+03   -.409E+02 0.425E+01 -.787E+01
   0.446E+03 -.190E+03 0.130E+03   -.465E+03 0.226E+03 -.122E+03   0.190E+02 -.363E+02 -.790E+01
   -.108E+03 0.382E+03 0.185E+03   0.840E+02 -.418E+03 -.181E+03   0.235E+02 0.359E+02 -.377E+01
   0.268E+03 0.280E+03 0.203E+03   -.311E+03 -.276E+03 -.200E+03   0.426E+02 -.387E+01 -.299E+01
   -.427E+03 0.173E+03 0.120E+03   0.444E+03 -.210E+03 -.112E+03   -.171E+02 0.373E+02 -.830E+01
   0.505E+02 -.480E+03 0.137E+03   -.280E+02 0.514E+03 -.130E+03   -.226E+02 -.339E+02 -.730E+01
   0.364E+03 -.287E+03 0.117E+03   -.404E+03 0.284E+03 -.109E+03   0.408E+02 0.293E+01 -.856E+01
   -.443E+03 -.192E+03 0.132E+03   0.462E+03 0.229E+03 -.124E+03   -.186E+02 -.361E+02 -.762E+01
   0.109E+03 0.380E+03 0.188E+03   -.848E+02 -.416E+03 -.184E+03   -.240E+02 0.357E+02 -.349E+01
   -.397E+03 0.297E+03 0.127E+03   0.438E+03 -.297E+03 -.118E+03   -.412E+02 -.803E+00 -.824E+01
   0.399E+03 0.893E+02 0.183E+03   -.419E+03 -.128E+03 -.178E+03   0.202E+02 0.383E+02 -.487E+01
   -.634E+02 -.461E+03 0.122E+03   0.399E+02 0.494E+03 -.114E+03   0.235E+02 -.335E+02 -.825E+01
   0.273E+03 0.305E+03 -.178E+03   -.314E+03 -.303E+03 0.172E+03   0.411E+02 -.233E+01 0.616E+01
   -.427E+03 0.176E+03 -.125E+03   0.444E+03 -.213E+03 0.117E+03   -.171E+02 0.369E+02 0.762E+01
   0.514E+02 -.489E+03 -.132E+03   -.293E+02 0.524E+03 0.124E+03   -.221E+02 -.348E+02 0.799E+01
   -.368E+03 -.283E+03 -.120E+03   0.408E+03 0.280E+03 0.112E+03   -.406E+02 0.373E+01 0.848E+01
   0.447E+03 -.188E+03 -.130E+03   -.467E+03 0.224E+03 0.122E+03   0.193E+02 -.361E+02 0.790E+01
   -.110E+03 0.383E+03 -.181E+03   0.872E+02 -.419E+03 0.177E+03   0.232E+02 0.360E+02 0.401E+01
   -.232E+02 -.171E+02 0.154E+01   0.194E+02 0.153E+02 -.169E+01   0.376E+01 0.179E+01 0.154E+00
   -.250E+01 -.165E+01 0.552E+00   0.249E+01 -.567E+01 -.601E+00   -.122E-01 0.732E+01 0.489E-01
   0.585E+03 0.301E+03 0.388E+02   -.605E+03 -.284E+03 -.679E+02   0.202E+02 -.168E+02 0.291E+02
   0.674E+01 0.712E+03 0.158E+01   -.697E+01 -.737E+03 -.162E+01   0.225E+00 0.246E+02 0.404E-01
 -----------------------------------------------------------------------------------------------
   -.391E+02 -.496E+02 -.244E+02   -.256E-12 0.455E-12 0.733E-13   0.391E+02 0.496E+02 0.244E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.71310      3.25540      4.34262        -0.006948      0.003306      0.000726
      5.45668      3.13721      4.32266         0.002044      0.005904     -0.000926
      7.19381      5.89034      4.31918        -0.008156      0.008089     -0.000312
     -1.46183      9.11714     13.01287        -0.012600      0.009289     -0.000377
      1.59069      9.10262     13.00673        -0.017456     -0.015613     -0.000038
      0.06263      6.16504     13.00231        -0.002942      0.009983     -0.000590
      9.27890      0.67714      7.58242         0.005613     -0.003645     -0.002327
      3.12494      3.97519      7.59128         0.001595      0.002769      0.002081
      9.15942      7.71290      7.64441         0.005830      0.001733     -0.004589
     -2.09357     11.72406     16.30119        -0.001389      0.012353      0.006390
      4.10738      8.34279     16.29612        -0.002935      0.000254     -0.006662
     -1.86937      4.65405     16.26275        -0.002141     -0.016470      0.017768
      2.17232     11.72501      9.70741         0.008549      0.007100     -0.009248
     -4.01128      8.38665      9.75366        -0.004916     -0.002645     -0.007820
      1.94666      4.64549      9.70117        -0.001508      0.000244      0.001564
      5.03790      0.71776      1.07311         0.005748     -0.000444      0.003698
     11.29949      4.00099      1.03417         0.003265     -0.002138      0.008757
      5.26650      7.67627      1.06402        -0.004194      0.005036     -0.005177
     -2.12214     11.72685      9.74913        -0.002096      0.010560     -0.004729
      4.11459      8.35723      9.72885        -0.002324      0.001800      0.004945
     -1.87239      4.66291      9.75051        -0.002403     -0.015768     -0.017617
      9.33623      0.70703      1.05782         0.008160     -0.003107      0.000948
      3.08552      3.97404      1.06583         0.000259      0.003790      0.000617
      9.16224      7.72998      1.02719         0.006840      0.001535      0.004540
      4.98102      0.68246      7.63235         0.002923     -0.001433     -0.002242
     11.30016      3.98648      7.63769         0.001842     -0.001748     -0.008526
      5.29328      7.68468      7.62299        -0.001309      0.002808      0.005494
      2.20187     11.72033     16.28172         0.010272      0.009720      0.007273
     -4.00444      8.38058     16.26103        -0.004892     -0.003440      0.007907
      1.92811      4.63682     16.29013        -0.000972     -0.002106     -0.000735
      3.96615      1.58356      5.03374         0.000254      0.009333     -0.008780
      8.34967      0.37545      8.06318         0.005464     -0.000280      0.000137
      3.33627      4.93195      8.06763         0.001613     -0.000495      0.003767
      9.89150      7.05378      8.10967         0.000568     -0.002079     -0.004606
     -1.15770     12.02845     16.76840         0.003023      0.004627     -0.001984
      3.89065      7.38263     16.76249        -0.000538      0.001681     -0.005701
     -2.59682      5.31253     16.73624         0.001028     -0.004348      0.001893
      1.23422     12.02487      9.24208         0.002450      0.000145      0.002747
     -3.80963      7.42616      9.28097        -0.000628     -0.002341     -0.002266
      2.68161      5.30386      9.23920        -0.001000     -0.001321      0.003416
      5.97026      0.41172      0.59941         0.004849      0.003144      0.001000
     11.10017      4.96388      0.56577         0.001740     -0.004944      0.004063
      4.53083      7.02417      0.59492         0.000079      0.003109     -0.004611
     -1.19301     12.02621      9.26568         0.001582      0.002973      0.002284
      3.90456      7.39865      9.25631         0.000236      0.002615      0.005179
     -2.60057      5.32062      9.27705         0.000702     -0.003752     -0.001789
      8.40031      0.40543      0.58996         0.007569      0.001063     -0.001204
      3.30074      4.93291      0.59502         0.000236      0.000101     -0.002152
      9.89354      7.06968      0.56243         0.001103     -0.002714      0.004498
      5.92267      0.37834      8.08723         0.002402      0.001831     -0.000510
     11.09975      4.94926      8.10588         0.001270     -0.004489     -0.003763
      4.55827      7.02654      8.08468         0.002091      0.002154      0.005314
      1.27087     12.02540     16.75763         0.003819      0.002125     -0.004300
     -3.80390      7.41953     16.73298        -0.000189     -0.003153      0.002138
      2.66086      5.29071     16.76169        -0.001193     -0.002416     -0.002963
      7.14109      1.57129      6.22297        -0.002318      0.000754     -0.003640
      7.13050      0.74994      7.47598         0.003202      0.000334     -0.000475
      5.01788      5.39145      6.23648        -0.000518     -0.000218      0.001744
      4.28190      5.78956      7.48163         0.001409      0.001001      0.004962
      9.44970      5.40936      6.26022        -0.001553      0.001738     -0.007010
     10.16652      5.81407      7.51068         0.001336     -0.002335     -0.004140
      0.05206     10.83151     14.91895         0.005564     -0.009298     -0.001942
      0.05438     11.65131     16.16748         0.002255      0.001620     -0.006906
      2.24710      6.95395     14.90921        -0.006426     -0.000516      0.001812
      2.95014      6.52912     16.16417        -0.002030     -0.000648     -0.001901
     -2.14872      6.97419     14.89600         0.008670     -0.001329      0.003856
     -2.86829      6.55482     16.14298         0.000933     -0.002569     -0.000582
      0.04031     10.83467     11.10200         0.005562     -0.010023      0.001620
      0.02701     11.65195      9.85114         0.001224      0.000038      0.006222
     -2.15123      6.98251     11.11644         0.008646     -0.000701     -0.004647
     -2.87265      6.56273      9.87044         0.000666     -0.001845      0.000235
      2.25089      6.95865     11.09858        -0.006291      0.001282     -0.002714
      2.96271      6.53988      9.84507        -0.001972      0.000945      0.001245
      7.21067      1.61302      2.43656         0.001011     -0.000189      0.005403
      7.18901      0.78682      1.18759         0.005966      0.001215      0.000817
      9.45124      5.42270      2.41061        -0.002835      0.001577      0.006452
     10.16766      5.82957      1.16101         0.001367     -0.002994      0.004150
      4.96786      5.37840      2.43943        -0.003901      0.001523      0.000801
      4.24359      5.78637      1.19121        -0.000800      0.002349     -0.003179
      8.28458      1.89855      5.75644        -0.004805     -0.001488      0.001319
      4.76750      4.22325      5.78455         0.001548      0.007483      0.005747
      8.60218      6.22669      5.76685         0.000886     -0.004807     -0.006502
     -1.08548     10.49765     14.43547         0.006683     -0.015179      0.006338
      2.55545      8.09956     14.42166        -0.009871     -0.002092      0.001606
     -1.27396      6.16161     14.45080        -0.001433     -0.009901      0.006654
      1.17619     10.49045     11.57702         0.006000      0.001815      0.002446
     -2.46421      8.12258     11.60988         0.010185     -0.001857     -0.007738
      1.38679      6.13939     11.55523        -0.004532      0.003821     -0.005834
      6.07423      1.98488      2.87995         0.010776      0.003485      0.001479
      9.72267      4.27290      2.90299        -0.004977      0.007770      0.005054
      5.81882      6.20994      2.91679        -0.013072      0.006892     -0.002854
     -1.09281     10.51117     11.60266         0.007234     -0.015042     -0.004555
      2.55962      8.10105     11.59252        -0.008549     -0.000700     -0.002347
     -1.27879      6.16678     11.56050        -0.001209     -0.009018     -0.007798
      8.35661      1.88587      2.93920        -0.001860     -0.009515      0.005806
      4.67933      4.22877      2.91074        -0.000909      0.009578     -0.004566
      8.59657      6.24005      2.89942        -0.000948     -0.004853      0.004666
      6.00232      1.88716      5.73458         0.006417      0.000501     -0.003378
      9.71976      4.25364      5.77308        -0.002990      0.007927     -0.004796
      5.84048      6.23864      5.74440        -0.005721      0.001643      0.008606
      1.18312     10.49564     14.42467         0.005595      0.001837     -0.003310
     -2.46645      8.11288     14.40174         0.009634     -0.002994      0.006450
      1.38781      6.13471     14.44317        -0.004338      0.001896      0.004784
      7.09424      4.06691      4.32588        -0.005909      0.009387     -0.002733
      0.05604      8.15364     13.00609        -0.026161      0.003073     -0.000069
      3.89675      2.24714      4.31502        -0.003869      0.002974      0.002533
      0.04834      4.52079     12.99866        -0.005263     -0.004628     -0.001791
 -----------------------------------------------------------------------------------
    total drift:                                0.006349      0.008747     -0.003076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -773.07296037 eV

  energy  without entropy=     -773.07296037  energy(sigma->0) =     -773.07296037
 


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


    POTLOK:  cpu time    0.4361: real time    0.4362


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


 stress matrix after NEB project (eV)
     -3.93431      0.44006      0.10639
      0.44006     -2.45268     -0.09217
      0.10639     -0.09217     -8.10568
  FORCES: max atom, RMS     0.026341    0.009412
  FORCE total and by dimension    0.097360    0.026161
  Stress total and by dimension    9.360741    8.105684
 writing wavefunctions
     LOOP+:  cpu time  109.1217: real time  109.2785
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.363   0.519   5.956   6.838
  2        0.406   0.667   6.203   7.275
  3        0.356   0.504   5.967   6.827
  4        0.372   0.534   5.957   6.864
  5        0.366   0.523   5.957   6.846
  6        0.424   0.687   6.265   7.376
  7        0.641   0.047   0.000   0.689
  8        0.641   0.047   0.000   0.688
  9        0.641   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.688
 11        0.642   0.047   0.000   0.689
 12        0.639   0.047   0.000   0.687
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.687
 16        0.639   0.047   0.000   0.687
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.688
 20        0.642   0.047   0.000   0.689
 21        0.640   0.047   0.000   0.687
 22        0.641   0.047   0.000   0.689
 23        0.639   0.047   0.000   0.687
 24        0.641   0.047   0.000   0.688
 25        0.643   0.047   0.000   0.690
 26        0.642   0.047   0.000   0.689
 27        0.641   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.688
 30        0.640   0.047   0.000   0.687
 31        0.621   0.116   0.000   0.736
 32        0.872   1.769   0.000   2.641
 33        0.871   1.767   0.000   2.637
 34        0.871   1.768   0.000   2.639
 35        0.871   1.767   0.000   2.639
 36        0.871   1.768   0.000   2.639
 37        0.871   1.768   0.000   2.640
 38        0.872   1.769   0.000   2.641
 39        0.871   1.768   0.000   2.639
 40        0.871   1.766   0.000   2.637
 41        0.871   1.768   0.000   2.639
 42        0.871   1.767   0.000   2.638
 43        0.871   1.769   0.000   2.640
 44        0.871   1.768   0.000   2.639
 45        0.871   1.768   0.000   2.639
 46        0.871   1.768   0.000   2.640
 47        0.871   1.770   0.000   2.641
 48        0.871   1.767   0.000   2.638
 49        0.871   1.768   0.000   2.639
 50        0.871   1.769   0.000   2.639
 51        0.871   1.767   0.000   2.638
 52        0.871   1.768   0.000   2.639
 53        0.872   1.769   0.000   2.641
 54        0.871   1.768   0.000   2.639
 55        0.871   1.766   0.000   2.637
 56        0.861   1.696   0.000   2.557
 57        0.866   1.766   0.000   2.633
 58        0.861   1.695   0.000   2.556
 59        0.866   1.765   0.000   2.631
 60        0.861   1.689   0.000   2.550
 61        0.866   1.768   0.000   2.634
 62        0.862   1.690   0.000   2.552
 63        0.866   1.771   0.000   2.637
 64        0.861   1.693   0.000   2.554
 65        0.865   1.765   0.000   2.630
 66        0.862   1.694   0.000   2.556
 67        0.867   1.766   0.000   2.633
 68        0.862   1.691   0.000   2.553
 69        0.867   1.771   0.000   2.638
 70        0.862   1.695   0.000   2.556
 71        0.867   1.766   0.000   2.633
 72        0.861   1.693   0.000   2.554
 73        0.865   1.764   0.000   2.629
 74        0.862   1.696   0.000   2.558
 75        0.867   1.766   0.000   2.633
 76        0.861   1.689   0.000   2.550
 77        0.866   1.768   0.000   2.634
 78        0.861   1.696   0.000   2.556
 79        0.866   1.765   0.000   2.631
 80        1.571   3.571   0.000   5.142
 81        1.575   3.552   0.000   5.127
 82        1.572   3.564   0.000   5.136
 83        1.572   3.564   0.000   5.136
 84        1.571   3.567   0.000   5.138
 85        1.575   3.549   0.000   5.125
 86        1.572   3.564   0.000   5.136
 87        1.572   3.569   0.000   5.140
 88        1.576   3.547   0.000   5.123
 89        1.576   3.553   0.000   5.129
 90        1.572   3.563   0.000   5.135
 91        1.571   3.569   0.000   5.139
 92        1.572   3.565   0.000   5.137
 93        1.571   3.567   0.000   5.138
 94        1.575   3.550   0.000   5.125
 95        1.572   3.568   0.000   5.140
 96        1.576   3.547   0.000   5.124
 97        1.571   3.565   0.000   5.136
 98        1.573   3.556   0.000   5.129
 99        1.571   3.564   0.000   5.135
100        1.572   3.568   0.000   5.140
101        1.572   3.565   0.000   5.136
102        1.572   3.569   0.000   5.141
103        1.576   3.548   0.000   5.124
104        1.576   3.446   0.000   5.022
105        1.578   3.442   0.000   5.019
106        1.582   3.458   0.000   5.040
107        1.608   3.239   0.000   4.846
------------------------------------------------
tot      104.018 187.676  36.305 328.000
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.014  -0.038  -3.706  -3.757
  2        0.003   0.003   0.960   0.967
  3        0.015   0.034   3.653   3.702
  4       -0.013  -0.037  -3.700  -3.749
  5        0.013   0.037   3.691   3.741
  6        0.002   0.004   1.230   1.236
  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       -0.002   0.002   0.000   0.001
 32       -0.000  -0.001   0.000  -0.001
 33        0.000   0.001   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  -0.001   0.000  -0.001
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.001   0.000  -0.002
 40        0.000   0.000   0.000   0.001
 41       -0.000  -0.000   0.000  -0.000
 42        0.000  -0.000   0.000  -0.000
 43        0.000  -0.001   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.001   0.000  -0.001
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.001   0.000  -0.001
 48        0.000   0.001   0.000   0.001
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.000   0.000  -0.000
 52        0.000  -0.001   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.002   0.000  -0.002
 55        0.000   0.000   0.000   0.001
 56       -0.000  -0.003   0.000  -0.003
 57       -0.001  -0.005   0.000  -0.006
 58       -0.000  -0.004   0.000  -0.004
 59        0.001   0.002   0.000   0.002
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62       -0.000  -0.001   0.000  -0.001
 63       -0.000  -0.001   0.000  -0.001
 64       -0.000  -0.005   0.000  -0.005
 65        0.001   0.002   0.000   0.003
 66       -0.000  -0.004   0.000  -0.005
 67       -0.001  -0.005   0.000  -0.006
 68       -0.000  -0.001   0.000  -0.001
 69       -0.000  -0.001   0.000  -0.001
 70       -0.000  -0.004   0.000  -0.005
 71       -0.001  -0.005   0.000  -0.006
 72       -0.000  -0.005   0.000  -0.005
 73        0.001   0.002   0.000   0.003
 74       -0.000  -0.003   0.000  -0.003
 75       -0.001  -0.005   0.000  -0.006
 76        0.000   0.000   0.000   0.001
 77       -0.000  -0.001   0.000  -0.001
 78        0.000  -0.004   0.000  -0.003
 79        0.001   0.002   0.000   0.002
 80       -0.007  -0.078   0.000  -0.085
 81        0.000   0.007   0.000   0.007
 82        0.006   0.054   0.000   0.060
 83       -0.006  -0.067   0.000  -0.073
 84        0.007   0.087   0.000   0.094
 85        0.000  -0.017   0.000  -0.017
 86        0.006   0.062   0.000   0.068
 87       -0.007  -0.084   0.000  -0.091
 88        0.001   0.004   0.000   0.005
 89       -0.000  -0.011   0.000  -0.011
 90       -0.006  -0.066   0.000  -0.072
 91        0.007   0.079   0.000   0.086
 92       -0.006  -0.066   0.000  -0.072
 93        0.007   0.085   0.000   0.092
 94        0.000  -0.017   0.000  -0.017
 95       -0.006  -0.081   0.000  -0.088
 96        0.000  -0.000   0.000  -0.000
 97        0.006   0.060   0.000   0.066
 98       -0.000  -0.022   0.000  -0.022
 99       -0.006  -0.068   0.000  -0.074
100        0.006   0.078   0.000   0.084
101        0.006   0.063   0.000   0.069
102       -0.007  -0.085   0.000  -0.091
103        0.001   0.004   0.000   0.005
104       -0.001  -0.018   0.000  -0.019
105       -0.001  -0.012   0.000  -0.013
106        0.002   0.147   0.000   0.150
107        0.007   0.640   0.000   0.648
------------------------------------------------
tot        0.009   0.628   2.128   2.765
 

 total amount of memory used by VASP on root node   195679. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33372. kBytes
   fftplans  :      10677. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      90423. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      189.771
                            User time (sec):      187.708
                          System time (sec):        2.062
                         Elapsed time (sec):      191.719
  
                   Maximum memory used (kb):      385956.
                   Average memory used (kb):           0.
  
                          Minor page faults:        99113
                          Major page faults:            8
                 Voluntary context switches:         7724
