 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.02  21:54:40
 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- 109 1.81 100 1.99  85 2.01 104 2.01  95 2.03   3 3.05
   2  0.507  0.255  0.249- 111 1.80 109 1.88 101 1.95  86 1.95  94 1.95 103 1.96
   3  0.739  0.476  0.249- 109 1.83  96 1.99 105 1.99 102 2.02  87 2.05   1 3.05
   4  0.264  0.737  0.750- 110 1.80 107 1.99  92 1.99  97 2.02  88 2.02   5 3.06
   5  0.477  0.737  0.750- 110 1.81  89 1.99  98 1.99 106 2.03  91 2.03   4 3.06
   6  0.254  0.500  0.750- 112 1.65 108 1.96  93 1.96  99 1.97  90 1.97 110 1.98
   7  0.674  0.056  0.438-  36 1.09
   8  0.379  0.323  0.438-  37 1.09
   9  0.949  0.623  0.441-  38 1.09
  10  0.326  0.949  0.940-  39 1.09
  11  0.623  0.677  0.940-  40 1.09
  12  0.056  0.375  0.937-  41 1.09
  13  0.622  0.948  0.560-  42 1.09
  14  0.059  0.677  0.562-  43 1.09
  15  0.325  0.378  0.559-  44 1.09
  16  0.381  0.059  0.062-  45 1.09
  17  0.946  0.321  0.059-  46 1.09
  18  0.677  0.622  0.062-  47 1.09
  19  0.323  0.949  0.562-  48 1.09
  20  0.625  0.678  0.561-  49 1.09
  21  0.056  0.375  0.563-  50 1.09
  22  0.680  0.059  0.060-  51 1.09
  23  0.376  0.323  0.062-  52 1.09
  24  0.950  0.624  0.059-  53 1.09
  25  0.376  0.058  0.441-  54 1.09
  26  0.946  0.321  0.441-  55 1.09
  27  0.679  0.623  0.439-  56 1.09
  28  0.625  0.950  0.938-  57 1.09
  29  0.059  0.677  0.938-  58 1.09
  30  0.323  0.378  0.940-  59 1.09
  31  0.341  0.127  0.288- 111 0.98
  32  0.009  0.292  0.751-  84 1.10
  33  0.887  0.228  0.696-  84 1.10
  34  0.911  0.333  0.762-  84 1.10
  35  0.883  0.204  0.797-  84 1.10
  36  0.598  0.032  0.465-   7 1.09  42 1.39  61 1.40
  37  0.433  0.401  0.465-   8 1.09  44 1.39  63 1.40
  38  0.973  0.570  0.468-   9 1.09  43 1.39  65 1.40
  39  0.403  0.974  0.967-  10 1.09  45 1.39  67 1.40
  40  0.570  0.600  0.967-  11 1.09  47 1.39  69 1.40
  41  0.032  0.429  0.965-  12 1.09  46 1.39  71 1.40
  42  0.569  0.972  0.533-  13 1.09  36 1.39  73 1.40
  43  0.034  0.599  0.535-  14 1.09  38 1.39  75 1.40
  44  0.402  0.431  0.533-  15 1.09  37 1.39  77 1.41
  45  0.434  0.035  0.034-  16 1.09  39 1.39  79 1.40
  46  0.972  0.399  0.032-  17 1.09  41 1.39  81 1.40
  47  0.599  0.569  0.035-  18 1.09  40 1.39  83 1.40
  48  0.400  0.973  0.535-  19 1.09  54 1.39  73 1.40
  49  0.572  0.600  0.534-  20 1.09  56 1.39  77 1.40
  50  0.032  0.429  0.535-  21 1.09  55 1.39  75 1.40
  51  0.603  0.034  0.033-  22 1.09  57 1.39  79 1.40
  52  0.430  0.400  0.035-  23 1.09  59 1.39  83 1.40
  53  0.974  0.570  0.032-  24 1.09  58 1.39  81 1.40
  54  0.429  0.033  0.467-  25 1.09  48 1.39  61 1.40
  55  0.972  0.399  0.468-  26 1.09  50 1.39  65 1.40
  56  0.602  0.570  0.466-  27 1.09  49 1.39  63 1.40
  57  0.572  0.974  0.966-  28 1.09  51 1.39  67 1.40
  58  0.034  0.600  0.965-  29 1.09  53 1.39  71 1.40
  59  0.400  0.431  0.967-  30 1.09  52 1.39  69 1.41
  60  0.561  0.128  0.359-  85 1.28 103 1.28  61 1.50
  61  0.528  0.062  0.431-  54 1.40  36 1.40  60 1.50
  62  0.568  0.437  0.360-  86 1.28 105 1.28  63 1.50
  63  0.533  0.470  0.431-  56 1.40  37 1.40  62 1.50
  64  0.876  0.437  0.361-  87 1.28 104 1.28  65 1.50
  65  0.942  0.469  0.433-  38 1.40  55 1.40  64 1.50
  66  0.439  0.876  0.860- 106 1.28  88 1.28  67 1.49
  67  0.472  0.943  0.932-  57 1.40  39 1.40  66 1.49
  68  0.438  0.565  0.860- 108 1.28  89 1.28  69 1.50
  69  0.470  0.531  0.932-  40 1.40  59 1.41  68 1.50
  70  0.131  0.563  0.859-  90 1.27 107 1.28  71 1.50
  71  0.064  0.529  0.931-  41 1.40  58 1.40  70 1.50
  72  0.438  0.876  0.640-  91 1.28  97 1.28  73 1.49
  73  0.470  0.942  0.568-  42 1.40  48 1.40  72 1.49
  74  0.131  0.563  0.641-  99 1.27  92 1.28  75 1.50
  75  0.064  0.529  0.569-  50 1.40  43 1.40  74 1.50
  76  0.439  0.565  0.640-  93 1.28  98 1.28  77 1.50
  77  0.471  0.531  0.568-  49 1.40  44 1.41  76 1.50
  78  0.568  0.131  0.140-  94 1.28 100 1.28  79 1.50
  79  0.534  0.065  0.068-  51 1.40  45 1.40  78 1.50
  80  0.876  0.437  0.139- 102 1.28  95 1.28  81 1.50
  81  0.942  0.470  0.067-  53 1.40  46 1.40  80 1.50
  82  0.564  0.436  0.141- 101 1.28  96 1.28  83 1.50
  83  0.529  0.469  0.069-  47 1.40  52 1.40  82 1.50
  84  0.923  0.264  0.751-  32 1.10  34 1.10  35 1.10  33 1.10
  85  0.654  0.154  0.332-  60 1.28   1 2.01
  86  0.503  0.343  0.334-  62 1.28   2 1.95
  87  0.850  0.503  0.333-  64 1.28   3 2.05
  88  0.346  0.848  0.833-  66 1.28   4 2.02
  89  0.505  0.657  0.832-  68 1.28   5 1.99
  90  0.160  0.498  0.833-  70 1.27   6 1.97
  91  0.503  0.849  0.668-  72 1.28   5 2.03
  92  0.154  0.655  0.670-  74 1.28   4 1.99
  93  0.346  0.499  0.666-  76 1.28   6 1.96
  94  0.504  0.162  0.166-  78 1.28   2 1.95
  95  0.849  0.345  0.167-  80 1.28   1 2.03
  96  0.656  0.503  0.169-  82 1.28   3 1.99
  97  0.345  0.849  0.669-  72 1.28   4 2.02
  98  0.506  0.657  0.669-  76 1.28   5 1.99
  99  0.160  0.498  0.667-  74 1.27   6 1.97
 100  0.658  0.152  0.170-  78 1.28   1 1.99
 101  0.497  0.343  0.168-  82 1.28   2 1.95
 102  0.850  0.504  0.167-  80 1.28   3 2.02
 103  0.495  0.153  0.330-  60 1.28   2 1.96
 104  0.849  0.344  0.333-  64 1.28   1 2.01
 105  0.659  0.505  0.331-  62 1.28   3 1.99
 106  0.504  0.850  0.831-  66 1.28   5 2.03
 107  0.154  0.655  0.830-  70 1.28   4 1.99
 108  0.346  0.498  0.833-  68 1.28   6 1.96
 109  0.659  0.329  0.249-   1 1.81   3 1.83   2 1.88
 110  0.332  0.660  0.750-   4 1.80   5 1.81   6 1.98
 111  0.363  0.183  0.249-  31 0.98   2 1.80
 112  0.190  0.367  0.749-   6 1.65
 

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 =    112
   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  29  49  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 =     441.0000    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.               =      27.53       185.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.856120  1.617831  9.972264  0.732941
  Thomas-Fermi vector in A             =   1.972973
 
 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           59
 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) 
   0.73822068  0.26304271  0.25047566
   0.50739401  0.25469526  0.24920244
   0.73892402  0.47648733  0.24905754
   0.26413441  0.73677874  0.75041624
   0.47734453  0.73707980  0.75003115
   0.25445135  0.49979216  0.74971380
   0.67431748  0.05605245  0.43765568
   0.37937070  0.32341419  0.43775579
   0.94924387  0.62310625  0.44067832
   0.32551397  0.94908784  0.93990563
   0.62347361  0.67687390  0.93999184
   0.05553739  0.37473451  0.93749994
   0.62195329  0.94801600  0.56004376
   0.05867642  0.67716906  0.56231667
   0.32453308  0.37820577  0.55936332
   0.38099046  0.05923052  0.06169190
   0.94626871  0.32134255  0.05933511
   0.67661504  0.62164806  0.06184697
   0.32319647  0.94904036  0.56248351
   0.62475051  0.67750501  0.56066523
   0.05556135  0.37499595  0.56253808
   0.68015645  0.05881599  0.06018832
   0.37601729  0.32305724  0.06205522
   0.94985036  0.62373769  0.05927020
   0.37571837  0.05755575  0.44053674
   0.94629786  0.32106388  0.44062279
   0.67945128  0.62253305  0.43928706
   0.62511916  0.94963044  0.93806502
   0.05935306  0.67729908  0.93782413
   0.32277095  0.37797553  0.93977787
   0.34140196  0.12702050  0.28827606
   0.00883616  0.29188358  0.75068071
   0.88681420  0.22758856  0.69566397
   0.91050768  0.33294114  0.76226198
   0.88338331  0.20399537  0.79722258
   0.59754018  0.03190853  0.46537614
   0.43258364  0.40069606  0.46517953
   0.97323934  0.56956030  0.46764979
   0.40309077  0.97385626  0.96662041
   0.56975510  0.59951564  0.96695742
   0.03208627  0.42859194  0.96476634
   0.56868502  0.97235812  0.53330689
   0.03363428  0.59937460  0.53522260
   0.40211719  0.43111375  0.53268385
   0.43358737  0.03451665  0.03421571
   0.97167224  0.39917077  0.03231402
   0.59922479  0.56897378  0.03477032
   0.39989892  0.97296631  0.53466879
   0.57150322  0.60004616  0.53351069
   0.03194194  0.42864613  0.53525473
   0.60275191  0.03432312  0.03332716
   0.42952886  0.40031068  0.03481349
   0.97368736  0.56996728  0.03235526
   0.42887474  0.03269927  0.46676407
   0.97154781  0.39894407  0.46765399
   0.60189498  0.56960847  0.46598509
   0.57235954  0.97405035  0.96559726
   0.03413618  0.59951935  0.96485123
   0.40004886  0.43079651  0.96696342
   0.56148756  0.12813950  0.35907544
   0.52777505  0.06228929  0.43147992
   0.56787368  0.43695601  0.35966013
   0.53284157  0.46961103  0.43136357
   0.87619784  0.43695738  0.36094191
   0.94205117  0.46926832  0.43318047
   0.43881191  0.87644309  0.86008636
   0.47231672  0.94336650  0.93181844
   0.43817941  0.56464629  0.85995252
   0.47001622  0.53059666  0.93242786
   0.13109001  0.56306565  0.85888846
   0.06389339  0.52913102  0.93068582
   0.43753496  0.87605742  0.64030801
   0.46961161  0.94237394  0.56837744
   0.13097610  0.56343341  0.64114841
   0.06360135  0.52924112  0.56937782
   0.43881589  0.56488442  0.63983326
   0.47148644  0.53097050  0.56752713
   0.56804685  0.13111196  0.14033314
   0.53359268  0.06486874  0.06803759
   0.87627325  0.43738781  0.13884302
   0.94228428  0.46969355  0.06674726
   0.56350212  0.43610811  0.14106769
   0.52947183  0.46916802  0.06917433
   0.92252194  0.26406729  0.75145518
   0.65435175  0.15442073  0.33244689
   0.50343732  0.34261357  0.33364593
   0.85028564  0.50318276  0.33251807
   0.34574412  0.84847325  0.83258052
   0.50536683  0.65709229  0.83178522
   0.16032141  0.49802992  0.83334129
   0.50306221  0.84850759  0.66762895
   0.15440731  0.65533673  0.66970609
   0.34574724  0.49873947  0.66602066
   0.50425855  0.16192298  0.16563382
   0.84878633  0.34456162  0.16723711
   0.65616102  0.50313176  0.16862111
   0.34542627  0.84938018  0.66905811
   0.50606422  0.65700900  0.66853917
   0.15995454  0.49821743  0.66659687
   0.65817210  0.15191816  0.16983888
   0.49728828  0.34328191  0.16810297
   0.85004326  0.50380028  0.16705731
   0.49486253  0.15336211  0.33047693
   0.84861070  0.34368403  0.33271762
   0.65920425  0.50510059  0.33132121
   0.50436498  0.84966192  0.83148202
   0.15409144  0.65477380  0.83032155
   0.34561593  0.49824121  0.83299839
   0.65868431  0.32928745  0.24935549
   0.33235646  0.66000938  0.74997071
   0.36304177  0.18282132  0.24854343
   0.18998168  0.36697722  0.74936116
 
 position of ions in cartesian coordinates  (Angst):
   8.72269615  3.25291274  4.34372032
   5.46881106  3.14953793  4.32164018
   7.21142935  5.89695744  4.31912747
  -1.45744106  9.11029010 13.01363272
   1.60091506  9.11402799 13.00695461
   0.09271863  6.17466940 13.00145118
   9.28139762  0.68474907  7.58977491
   3.14195390  3.99665081  7.59151088
   9.18605216  7.70897768  7.64219313
  -2.08899053 11.73608449 16.29973616
   4.12828646  8.36407280 16.30123123
  -1.87056297  4.62142059 16.25801695
   2.17255852 11.73113284  9.71221494
  -3.98243381  8.37600670  9.75163143
   1.96467354  4.67270811  9.70041479
   5.04692617  0.73235717  1.06985390
  11.29290630  3.97928264  1.02898276
   5.28172665  7.69921758  1.07254305
  -2.12320934 11.74376848  9.75452478
   4.14081984  8.38020452  9.72299244
  -1.87336482  4.63287727  9.75547106
   9.34422397  0.72725515  1.04377900
   3.09507694  4.00046357  1.07615446
   9.18895274  7.72515901  1.02785696
   4.98448152  0.70330787  7.63973782
  11.29661501  3.96747386  7.64123004
   5.31742216  7.70190770  7.61806610
   2.20778843 11.74284626 16.26781651
  -3.97236356  8.36938716 16.26363890
   1.94232148  4.66151832 16.29752056
   3.99624894  1.56712931  4.99925055
  -1.95103785  3.59921151 13.01821909
  11.10989419  2.80397242 12.06412521
  10.69931170  4.10755219 13.21906028
  11.22915716  2.50948933 13.82534295
   8.35148977  0.38506232  8.07049983
   3.35504958  4.95336750  8.06709022
   9.91224149  7.04509408  8.10992921
  -1.15187128 12.04231410 16.76302073
   3.90866402  7.40521778 16.76886518
  -2.59097311  5.28797394 16.73086776
   1.23433103 12.03325319  9.24854723
  -3.78750006  7.41293329  9.28176926
   2.70114634  5.32868262  9.23774248
   5.97798102  0.42681995  0.59336491
  11.10273424  4.94396044  0.56038601
   4.54618704  7.04731617  0.60298293
  -1.19282252 12.04075731  9.27216505
   3.92849344  7.42128966  9.25208153
  -2.59490019  5.29805900  9.28232639
   8.40761287  0.42444212  0.57795583
   3.31247501  4.95802609  0.60373159
   9.91428308  7.05967595  0.56110117
   5.92476720  0.39482709  8.09456921
  11.10405294  4.93161075  8.11000207
   4.58146694  7.04572729  8.08106023
   1.27649348 12.04474079 16.74527739
  -3.77985780  7.40531001 16.73233994
   2.67520314  5.31523455 16.76896920
   7.14771197  1.57943907  6.22704525
   7.13339389  0.76214246  7.48267542
   5.03824796  5.40484492  6.23718490
   4.30287472  5.80778264  7.48065774
   9.46405088  5.40483386  6.25941333
  10.17928205  5.80349754  7.51216619
   0.05484645 10.83795788 14.91551953
   0.05902692 11.66538945 16.15948892
   2.26814440  6.97562418 14.91319839
   2.96808424  6.55225104 16.17005747
  -2.12867706  6.95606757 14.89474561
  -2.85112469  6.53413378 16.13984722
   0.03851390 10.83799744 11.10414833
   0.02602822 11.66106003  9.85673669
  -2.13367821  6.96539550 11.11872246
  -2.85733716  6.54341656  9.87408519
   2.27483051  6.98339850 11.09591538
   2.98527573  6.56487959  9.84199071
   7.21993189  1.62105426  2.43364130
   7.19727401  0.80206074  1.17990017
   9.46130581  5.41503355  2.40779982
  10.17834408  5.81679619  1.15752336
   4.98079267  5.39913266  2.44637985
   4.25642309  5.81023307  1.19961328
  11.36264072  3.25462442 13.03164989
   8.29330741  1.90557746  5.76525606
   4.78565330  4.23676212  5.78604967
   8.61996845  6.22581385  5.76649040
  -1.08182072 10.49208856 14.43851629
   2.57356073  8.12140266 14.42472430
  -1.24561353  6.15100711 14.45170951
   1.17557720 10.49612918 11.57794494
  -2.45229396  8.10320831 11.61396654
   1.41043327  6.16346376 11.55005426
   6.08476565  2.00216659  2.87240282
   9.72847690  4.26454052  2.90020683
   5.83322888  6.22877431  2.92420800
  -1.09340677 10.50690691 11.60272927
   2.58360670  8.12394883 11.59373002
  -1.25278655  6.15698441 11.56004673
   8.36542741  1.87814126  2.94532647
   4.69205766  4.24866932  2.91522243
   8.61152182  6.23708979  2.89708872
   6.01147398  1.89250724  5.73109326
   9.73277693  4.25004268  5.76995094
   5.86343598  6.24959694  5.74573453
   1.18661032 10.50683709 14.41946620
  -2.45226635  8.09271486 14.39934148
   1.41267094  6.15363190 14.44576291
   7.10882621  4.07353424  4.32429441
   0.06902878  8.15933087 13.00590645
   3.90901106  2.25922456  4.31021174
   0.11395198  4.52945175 12.99533575
 


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


 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   196375. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      34037. kBytes
   fftplans  :      10677. kBytes
   grid      :      30865. kBytes
   one-center:        373. kBytes
   wavefun   :      90423. kBytes
 
     INWAV:  cpu time   11.7336: real time   11.8312
 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          758 (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    0.0053: real time    0.0053


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


    POTLOK:  cpu time    0.5625: real time    0.5640
    SETDIJ:  cpu time    0.0384: real time    0.0384
    TRIAL :  cpu time   16.2776: real time   16.4112
    CORREC:  cpu time    4.7851: real time    4.8129
    CHARGE:  cpu time    1.1281: real time    1.1339
    --------------------------------------------
      LOOP:  cpu time   22.8276: real time   22.9965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7912699E+03  (-0.4359113E-07)
 number of electron     440.9999995 magnetization       2.9999997
 augmentation part       47.8110438 magnetization       1.9336438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.88832399
  Ewald energy   TEWEN  =     19544.66776337
  -Hartree energ DENC   =    -40479.74300217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1575.19050522
  PAW double counting   =     39126.39487097   -39275.65068025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4847.33527250
  atomic energy  EATOM  =     23244.31763465
  ---------------------------------------------------
  free energy    TOTEN  =      -791.26985672 eV

  energy without entropy =     -791.26985672  energy(sigma->0) =     -791.26985672


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




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


    POTLOK:  cpu time    0.4667: real time    0.4712
    SETDIJ:  cpu time    0.0246: real time    0.0246
    TRIAL :  cpu time   14.6203: real time   14.7050
    CORREC:  cpu time    4.8774: real time    4.9538
    CHARGE:  cpu time    1.1364: real time    1.1419
    --------------------------------------------
      LOOP:  cpu time   21.1265: real time   21.2977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4006506E-07  (-0.4947277E-07)
 number of electron     440.9999995 magnetization       2.9999997
 augmentation part       47.8110428 magnetization       1.9336424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.88832399
  Ewald energy   TEWEN  =     19544.66776337
  -Hartree energ DENC   =    -40479.74018027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1575.19040398
  PAW double counting   =     39126.39423466   -39275.64987705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4847.33816009
  atomic energy  EATOM  =     23244.31763465
  ---------------------------------------------------
  free energy    TOTEN  =      -791.26985676 eV

  energy without entropy =     -791.26985676  energy(sigma->0) =     -791.26985676


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


  average scaling for gradient   0.9372


 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 -53.9307       2 -52.8840       3 -53.7343       4 -54.0506       5 -54.0350
       6 -53.2336       7 -40.3353       8 -40.2203       9 -40.2976      10 -40.2932
      11 -40.2458      12 -40.1928      13 -40.3482      14 -40.2982      15 -40.1797
      16 -40.2206      17 -40.2610      18 -40.2182      19 -40.3609      20 -40.2886
      21 -40.2023      22 -40.3023      23 -40.0966      24 -40.2893      25 -40.4179
      26 -40.2745      27 -40.2707      28 -40.3094      29 -40.2844      30 -40.1199
      31 -41.9351      32 -38.7953      33 -39.0693      34 -39.0613      35 -39.0676
      36 -57.2325      37 -57.1289      38 -57.1821      39 -57.1905      40 -57.1103
      41 -57.1398      42 -57.2436      43 -57.1803      44 -57.1201      45 -57.1648
      46 -57.1610      47 -57.0905      48 -57.2567      49 -57.1617      50 -57.1466
      51 -57.1885      52 -57.0450      53 -57.1753      54 -57.2691      55 -57.1698
      56 -57.1508      57 -57.1980      58 -57.1712      59 -57.0592      60 -60.1371
      61 -57.5940      62 -60.0617      63 -57.4922      64 -60.0823      65 -57.4972
      66 -60.1447      67 -57.5195      68 -60.0869      69 -57.4519      70 -60.1090
      71 -57.5162      72 -60.1612      73 -57.5658      74 -60.1047      75 -57.5201
      76 -60.1094      77 -57.5033      78 -60.1089      79 -57.5352      80 -60.0903
      81 -57.4929      82 -59.9616      83 -57.4179      84 -55.3925      85 -78.9080
      86 -79.0382      87 -78.8002      88 -78.9095      89 -78.9412      90 -79.0182
      91 -78.9060      92 -78.9118      93 -79.0531      94 -79.0585      95 -78.8310
      96 -78.8097      97 -78.9234      98 -78.9560      99 -79.0136     100 -78.9123
     101 -78.8993     102 -78.8445     103 -79.0826     104 -78.8557     105 -78.8641
     106 -78.9012     107 -78.9209     108 -79.0403     109 -79.4968     110 -79.4526
     111 -77.9481     112 -78.0063
 
 
 
 E-fermi :  -2.9029     XC(G=0):  -4.1467     alpha+bet : -2.8338


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4694      1.00000
      2     -25.4350      1.00000
      3     -25.3742      1.00000
      4     -25.3358      1.00000
      5     -25.3288      1.00000
      6     -25.3212      1.00000
      7     -25.3017      1.00000
      8     -25.2796      1.00000
      9     -25.2731      1.00000
     10     -25.2279      1.00000
     11     -25.2140      1.00000
     12     -25.2014      1.00000
     13     -23.2918      1.00000
     14     -23.2559      1.00000
     15     -23.1924      1.00000
     16     -23.1728      1.00000
     17     -23.1703      1.00000
     18     -23.1015      1.00000
     19     -23.0787      1.00000
     20     -23.0701      1.00000
     21     -23.0608      1.00000
     22     -23.0186      1.00000
     23     -23.0052      1.00000
     24     -22.9449      1.00000
     25     -22.2968      1.00000
     26     -22.2609      1.00000
     27     -21.7534      1.00000
     28     -20.6413      1.00000
     29     -19.7974      1.00000
     30     -19.7376      1.00000
     31     -19.7128      1.00000
     32     -19.7041      1.00000
     33     -19.6849      1.00000
     34     -19.6240      1.00000
     35     -17.4768      1.00000
     36     -17.4189      1.00000
     37     -17.4022      1.00000
     38     -17.3768      1.00000
     39     -17.3714      1.00000
     40     -17.3127      1.00000
     41     -16.8824      1.00000
     42     -16.8175      1.00000
     43     -16.7935      1.00000
     44     -16.7856      1.00000
     45     -16.7617      1.00000
     46     -16.7001      1.00000
     47     -14.8283      1.00000
     48     -14.7014      1.00000
     49     -14.6607      1.00000
     50     -14.6571      1.00000
     51     -14.5981      1.00000
     52     -14.5832      1.00000
     53     -14.3706      1.00000
     54     -13.3726      1.00000
     55     -13.3093      1.00000
     56     -13.2948      1.00000
     57     -13.2708      1.00000
     58     -13.2600      1.00000
     59     -13.1998      1.00000
     60     -13.0368      1.00000
     61     -12.6879      1.00000
     62     -12.6552      1.00000
     63     -12.6178      1.00000
     64     -12.5649      1.00000
     65     -12.5011      1.00000
     66     -12.1175      1.00000
     67     -11.9805      1.00000
     68     -11.9377      1.00000
     69     -11.9271      1.00000
     70     -11.8812      1.00000
     71     -11.8670      1.00000
     72     -11.2528      1.00000
     73     -11.2081      1.00000
     74     -11.1752      1.00000
     75     -11.1247      1.00000
     76     -11.1084      1.00000
     77     -11.0856      1.00000
     78     -10.9214      1.00000
     79     -10.8872      1.00000
     80     -10.8204      1.00000
     81     -10.7216      1.00000
     82     -10.6843      1.00000
     83     -10.6568      1.00000
     84     -10.6140      1.00000
     85     -10.5158      1.00000
     86     -10.4953      1.00000
     87     -10.3568      1.00000
     88     -10.2908      1.00000
     89     -10.2587      1.00000
     90     -10.2417      1.00000
     91     -10.1905      1.00000
     92     -10.1766      1.00000
     93     -10.0955      1.00000
     94      -9.9609      1.00000
     95      -9.9319      1.00000
     96      -9.6886      1.00000
     97      -9.6144      1.00000
     98      -9.6046      1.00000
     99      -9.5480      1.00000
    100      -9.4656      1.00000
    101      -9.4368      1.00000
    102      -9.4162      1.00000
    103      -9.3729      1.00000
    104      -9.3197      1.00000
    105      -9.2377      1.00000
    106      -9.2108      1.00000
    107      -9.1893      1.00000
    108      -9.1782      1.00000
    109      -9.1523      1.00000
    110      -9.1479      1.00000
    111      -9.1116      1.00000
    112      -9.1020      1.00000
    113      -9.0999      1.00000
    114      -9.0888      1.00000
    115      -9.0724      1.00000
    116      -9.0321      1.00000
    117      -9.0123      1.00000
    118      -9.0111      1.00000
    119      -8.9781      1.00000
    120      -8.9654      1.00000
    121      -8.9305      1.00000
    122      -8.9105      1.00000
    123      -8.8925      1.00000
    124      -8.5938      1.00000
    125      -8.5238      1.00000
    126      -8.4970      1.00000
    127      -8.4916      1.00000
    128      -8.4853      1.00000
    129      -8.4606      1.00000
    130      -8.3969      1.00000
    131      -8.1109      1.00000
    132      -8.0356      1.00000
    133      -7.9060      1.00000
    134      -7.8887      1.00000
    135      -7.7684      1.00000
    136      -7.7349      1.00000
    137      -7.6991      1.00000
    138      -7.5482      1.00000
    139      -7.4467      1.00000
    140      -7.3961      1.00000
    141      -7.3388      1.00000
    142      -7.2675      1.00000
    143      -7.2472      1.00000
    144      -7.2329      1.00000
    145      -7.1664      1.00000
    146      -7.1444      1.00000
    147      -7.0862      1.00000
    148      -7.0652      1.00000
    149      -7.0330      1.00000
    150      -6.9039      1.00000
    151      -6.8895      1.00000
    152      -6.8452      1.00000
    153      -6.8279      1.00000
    154      -6.8149      1.00000
    155      -6.8104      1.00000
    156      -6.6671      1.00000
    157      -6.6246      1.00000
    158      -6.5686      1.00000
    159      -6.5544      1.00000
    160      -6.5158      1.00000
    161      -6.5039      1.00000
    162      -6.4959      1.00000
    163      -6.4505      1.00000
    164      -6.4362      1.00000
    165      -6.4310      1.00000
    166      -6.4156      1.00000
    167      -6.4089      1.00000
    168      -6.3323      1.00000
    169      -6.3098      1.00000
    170      -6.2326      1.00000
    171      -6.1888      1.00000
    172      -6.1536      1.00000
    173      -6.1062      1.00000
    174      -5.9565      1.00000
    175      -5.8168      1.00000
    176      -5.7649      1.00000
    177      -5.7588      1.00000
    178      -5.7260      1.00000
    179      -5.6960      1.00000
    180      -5.6883      1.00000
    181      -5.6758      1.00000
    182      -5.6439      1.00000
    183      -5.6146      1.00000
    184      -5.5936      1.00000
    185      -5.5634      1.00000
    186      -5.5165      1.00000
    187      -5.4851      1.00000
    188      -5.4706      1.00000
    189      -5.4218      1.00000
    190      -5.3771      1.00000
    191      -5.2755      1.00000
    192      -5.2033      1.00000
    193      -5.1823      1.00000
    194      -5.1210      1.00000
    195      -5.0943      1.00000
    196      -5.0321      1.00000
    197      -5.0131      1.00000
    198      -5.0018      1.00000
    199      -4.9621      1.00000
    200      -4.9165      1.00000
    201      -4.9046      1.00000
    202      -4.8463      1.00000
    203      -4.7964      1.00000
    204      -4.7841      1.00000
    205      -4.7567      1.00000
    206      -4.7262      1.00000
    207      -4.7200      1.00000
    208      -4.6918      1.00000
    209      -4.6765      1.00000
    210      -4.6607      1.00000
    211      -4.6422      1.00000
    212      -4.5867      1.00000
    213      -4.4018      1.00000
    214      -4.3849      1.00000
    215      -3.9465      1.00000
    216      -3.7412      1.00000
    217      -3.6447      1.00000
    218      -3.5908      1.00000
    219      -3.5482      1.00000
    220      -3.4765      1.00000
    221      -3.4613      1.00000
    222      -3.4279      1.00000
    223      -2.6915      0.00000
    224      -2.6222      0.00000
    225      -2.5735      0.00000
    226      -2.4991      0.00000
    227      -2.4727      0.00000
    228      -2.3980      0.00000
    229      -2.2248      0.00000
    230      -1.8426      0.00000
    231      -1.5751      0.00000
    232      -1.5350      0.00000
    233      -1.0960      0.00000
    234      -1.0608      0.00000
    235      -1.0272      0.00000
    236      -0.9995      0.00000
    237      -0.9847      0.00000
    238      -0.9379      0.00000
    239      -0.9292      0.00000
    240      -0.8431      0.00000
    241      -0.8045      0.00000
    242      -0.7376      0.00000
    243       0.3807      0.00000
    244       0.4378      0.00000
    245       0.4557      0.00000
    246       0.4850      0.00000
    247       0.5391      0.00000
    248       0.5910      0.00000
    249       0.6896      0.00000
    250       0.7249      0.00000
    251       0.8299      0.00000
    252       0.9065      0.00000
    253       0.9880      0.00000
    254       1.0455      0.00000
    255       1.0708      0.00000
    256       1.4297      0.00000
    257       1.5921      0.00000
    258       1.7994      0.00000
    259       1.8401      0.00000
    260       1.9302      0.00000
    261       2.0004      0.00000
    262       2.1018      0.00000
    263       2.1666      0.00000
    264       2.1904      0.00000
    265       2.2410      0.00000
    266       2.2748      0.00000
    267       2.3091      0.00000
    268       2.3227      0.00000
    269       2.3827      0.00000
    270       2.4797      0.00000
    271       2.5957      0.00000
    272       2.6174      0.00000
    273       2.6263      0.00000
    274       2.6606      0.00000
    275       2.6847      0.00000
    276       2.7131      0.00000
    277       2.7746      0.00000
    278       2.8128      0.00000
    279       2.8442      0.00000
    280       2.8812      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4694      1.00000
      2     -25.4350      1.00000
      3     -25.3742      1.00000
      4     -25.3358      1.00000
      5     -25.3288      1.00000
      6     -25.3212      1.00000
      7     -25.3017      1.00000
      8     -25.2796      1.00000
      9     -25.2731      1.00000
     10     -25.2279      1.00000
     11     -25.2140      1.00000
     12     -25.2014      1.00000
     13     -23.2918      1.00000
     14     -23.2560      1.00000
     15     -23.1924      1.00000
     16     -23.1728      1.00000
     17     -23.1703      1.00000
     18     -23.1015      1.00000
     19     -23.0787      1.00000
     20     -23.0701      1.00000
     21     -23.0608      1.00000
     22     -23.0187      1.00000
     23     -23.0052      1.00000
     24     -22.9449      1.00000
     25     -22.2968      1.00000
     26     -22.2609      1.00000
     27     -21.7534      1.00000
     28     -20.6413      1.00000
     29     -19.7974      1.00000
     30     -19.7376      1.00000
     31     -19.7128      1.00000
     32     -19.7041      1.00000
     33     -19.6850      1.00000
     34     -19.6240      1.00000
     35     -17.4758      1.00000
     36     -17.4171      1.00000
     37     -17.4027      1.00000
     38     -17.3789      1.00000
     39     -17.3715      1.00000
     40     -17.3130      1.00000
     41     -16.8824      1.00000
     42     -16.8175      1.00000
     43     -16.7935      1.00000
     44     -16.7856      1.00000
     45     -16.7618      1.00000
     46     -16.7001      1.00000
     47     -14.8012      1.00000
     48     -14.7098      1.00000
     49     -14.6829      1.00000
     50     -14.6564      1.00000
     51     -14.5990      1.00000
     52     -14.5844      1.00000
     53     -14.3706      1.00000
     54     -13.3734      1.00000
     55     -13.3094      1.00000
     56     -13.2953      1.00000
     57     -13.2706      1.00000
     58     -13.2661      1.00000
     59     -13.2016      1.00000
     60     -12.9580      1.00000
     61     -12.7590      1.00000
     62     -12.6658      1.00000
     63     -12.6097      1.00000
     64     -12.5610      1.00000
     65     -12.5192      1.00000
     66     -12.0692      1.00000
     67     -11.9791      1.00000
     68     -11.9630      1.00000
     69     -11.9295      1.00000
     70     -11.8826      1.00000
     71     -11.8701      1.00000
     72     -11.3042      1.00000
     73     -11.2537      1.00000
     74     -11.2014      1.00000
     75     -11.0917      1.00000
     76     -10.9794      1.00000
     77     -10.9457      1.00000
     78     -10.9254      1.00000
     79     -10.9102      1.00000
     80     -10.8280      1.00000
     81     -10.8117      1.00000
     82     -10.7874      1.00000
     83     -10.6872      1.00000
     84     -10.6160      1.00000
     85     -10.4990      1.00000
     86     -10.3724      1.00000
     87     -10.3350      1.00000
     88     -10.3069      1.00000
     89     -10.2942      1.00000
     90     -10.2362      1.00000
     91     -10.1986      1.00000
     92     -10.1677      1.00000
     93     -10.1357      1.00000
     94      -9.9636      1.00000
     95      -9.9354      1.00000
     96      -9.6831      1.00000
     97      -9.6460      1.00000
     98      -9.5857      1.00000
     99      -9.5362      1.00000
    100      -9.4498      1.00000
    101      -9.4382      1.00000
    102      -9.4143      1.00000
    103      -9.3602      1.00000
    104      -9.3043      1.00000
    105      -9.2846      1.00000
    106      -9.2136      1.00000
    107      -9.1895      1.00000
    108      -9.1657      1.00000
    109      -9.1431      1.00000
    110      -9.1369      1.00000
    111      -9.1113      1.00000
    112      -9.0990      1.00000
    113      -9.0814      1.00000
    114      -9.0675      1.00000
    115      -9.0639      1.00000
    116      -9.0465      1.00000
    117      -9.0271      1.00000
    118      -9.0191      1.00000
    119      -8.9835      1.00000
    120      -8.9749      1.00000
    121      -8.9395      1.00000
    122      -8.9149      1.00000
    123      -8.8996      1.00000
    124      -8.5931      1.00000
    125      -8.5235      1.00000
    126      -8.4956      1.00000
    127      -8.4928      1.00000
    128      -8.4860      1.00000
    129      -8.4632      1.00000
    130      -8.3979      1.00000
    131      -8.0890      1.00000
    132      -8.0264      1.00000
    133      -7.9424      1.00000
    134      -7.9007      1.00000
    135      -7.7680      1.00000
    136      -7.7315      1.00000
    137      -7.6286      1.00000
    138      -7.5594      1.00000
    139      -7.4702      1.00000
    140      -7.4309      1.00000
    141      -7.3069      1.00000
    142      -7.2705      1.00000
    143      -7.2401      1.00000
    144      -7.2206      1.00000
    145      -7.1939      1.00000
    146      -7.1328      1.00000
    147      -7.0815      1.00000
    148      -7.0633      1.00000
    149      -7.0469      1.00000
    150      -6.9306      1.00000
    151      -6.8906      1.00000
    152      -6.8473      1.00000
    153      -6.8318      1.00000
    154      -6.8099      1.00000
    155      -6.7938      1.00000
    156      -6.6677      1.00000
    157      -6.6257      1.00000
    158      -6.5759      1.00000
    159      -6.5589      1.00000
    160      -6.5241      1.00000
    161      -6.4985      1.00000
    162      -6.4829      1.00000
    163      -6.4562      1.00000
    164      -6.4440      1.00000
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 k-point     3 :       0.0000    0.5000   -0.0000
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      2     -25.4351      1.00000
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     10     -25.2279      1.00000
     11     -25.2140      1.00000
     12     -25.2014      1.00000
     13     -23.2918      1.00000
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     16     -23.1728      1.00000
     17     -23.1703      1.00000
     18     -23.1015      1.00000
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     21     -23.0608      1.00000
     22     -23.0186      1.00000
     23     -23.0052      1.00000
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     27     -21.7534      1.00000
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     29     -19.7974      1.00000
     30     -19.7376      1.00000
     31     -19.7128      1.00000
     32     -19.7041      1.00000
     33     -19.6849      1.00000
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     44     -16.7856      1.00000
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     48     -14.7569      1.00000
     49     -14.6602      1.00000
     50     -14.6583      1.00000
     51     -14.5991      1.00000
     52     -14.5838      1.00000
     53     -14.3706      1.00000
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     59     -13.2016      1.00000
     60     -12.9268      1.00000
     61     -12.8132      1.00000
     62     -12.6473      1.00000
     63     -12.5977      1.00000
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     65     -12.5154      1.00000
     66     -12.0412      1.00000
     67     -12.0230      1.00000
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     69     -11.9340      1.00000
     70     -11.8836      1.00000
     71     -11.8691      1.00000
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     84     -10.6272      1.00000
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     87     -10.3360      1.00000
     88     -10.3077      1.00000
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 k-point     4 :       0.5000    0.5000    0.0000
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     11     -25.2139      1.00000
     12     -25.2014      1.00000
     13     -23.2918      1.00000
     14     -23.2560      1.00000
     15     -23.1924      1.00000
     16     -23.1728      1.00000
     17     -23.1703      1.00000
     18     -23.1015      1.00000
     19     -23.0787      1.00000
     20     -23.0701      1.00000
     21     -23.0608      1.00000
     22     -23.0187      1.00000
     23     -23.0052      1.00000
     24     -22.9449      1.00000
     25     -22.2968      1.00000
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     27     -21.7534      1.00000
     28     -20.6413      1.00000
     29     -19.7974      1.00000
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     31     -19.7127      1.00000
     32     -19.7041      1.00000
     33     -19.6850      1.00000
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     35     -17.4759      1.00000
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     37     -17.4005      1.00000
     38     -17.3801      1.00000
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     40     -17.3132      1.00000
     41     -16.8824      1.00000
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     44     -16.7856      1.00000
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     51     -14.5983      1.00000
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     60     -12.8975      1.00000
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    189      -5.4297      1.00000
    190      -5.3800      1.00000
    191      -5.2759      1.00000
    192      -5.1918      1.00000
    193      -5.1731      1.00000
    194      -5.1343      1.00000
    195      -5.0884      1.00000
    196      -5.0457      1.00000
    197      -5.0086      1.00000
    198      -4.9909      1.00000
    199      -4.9737      1.00000
    200      -4.9174      1.00000
    201      -4.9040      1.00000
    202      -4.8648      1.00000
    203      -4.7910      1.00000
    204      -4.7694      1.00000
    205      -4.7615      1.00000
    206      -4.7264      1.00000
    207      -4.7037      1.00000
    208      -4.7000      1.00000
    209      -4.6818      1.00000
    210      -4.6557      1.00000
    211      -4.6532      1.00000
    212      -4.5931      1.00000
    213      -4.3993      1.00000
    214      -4.3794      1.00000
    215      -3.9437      1.00000
    216      -3.7419      1.00000
    217      -3.6473      1.00000
    218      -3.5903      1.00000
    219      -3.5477      1.00000
    220      -3.4789      1.00000
    221      -3.4614      1.00000
    222      -3.4252      1.00000
    223      -2.6919      0.00000
    224      -2.6215      0.00000
    225      -2.5735      0.00000
    226      -2.4993      0.00000
    227      -2.4727      0.00000
    228      -2.3980      0.00000
    229      -2.2254      0.00000
    230      -1.8430      0.00000
    231      -1.5747      0.00000
    232      -1.5354      0.00000
    233      -1.0902      0.00000
    234      -1.0224      0.00000
    235      -1.0175      0.00000
    236      -0.9971      0.00000
    237      -0.9826      0.00000
    238      -0.9500      0.00000
    239      -0.9281      0.00000
    240      -0.8774      0.00000
    241      -0.8341      0.00000
    242      -0.7379      0.00000
    243       0.3837      0.00000
    244       0.4375      0.00000
    245       0.4862      0.00000
    246       0.5026      0.00000
    247       0.5093      0.00000
    248       0.5649      0.00000
    249       0.7682      0.00000
    250       0.8097      0.00000
    251       0.8318      0.00000
    252       0.8465      0.00000
    253       0.9647      0.00000
    254       1.0546      0.00000
    255       1.2176      0.00000
    256       1.2737      0.00000
    257       1.6409      0.00000
    258       1.6905      0.00000
    259       1.7366      0.00000
    260       1.8176      0.00000
    261       1.8365      0.00000
    262       1.8603      0.00000
    263       2.1406      0.00000
    264       2.1693      0.00000
    265       2.1945      0.00000
    266       2.3121      0.00000
    267       2.4996      0.00000
    268       2.5156      0.00000
    269       2.5526      0.00000
    270       2.5606      0.00000
    271       2.6126      0.00000
    272       2.6423      0.00000
    273       2.6577      0.00000
    274       2.7322      0.00000
    275       2.7443      0.00000
    276       2.7693      0.00000
    277       2.7896      0.00000
    278       2.8593      0.00000
    279       3.0187      0.00000
    280       3.0766      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4775      1.00000
      2     -25.4713      1.00000
      3     -25.3752      1.00000
      4     -25.3421      1.00000
      5     -25.3414      1.00000
      6     -25.3237      1.00000
      7     -25.3168      1.00000
      8     -25.2847      1.00000
      9     -25.2816      1.00000
     10     -25.2487      1.00000
     11     -25.2185      1.00000
     12     -25.1507      1.00000
     13     -23.3081      1.00000
     14     -23.2909      1.00000
     15     -23.1982      1.00000
     16     -23.1875      1.00000
     17     -23.1687      1.00000
     18     -23.1284      1.00000
     19     -23.0847      1.00000
     20     -23.0807      1.00000
     21     -23.0239      1.00000
     22     -23.0225      1.00000
     23     -22.9788      1.00000
     24     -22.9461      1.00000
     25     -22.3207      1.00000
     26     -22.2717      1.00000
     27     -21.5165      1.00000
     28     -19.8018      1.00000
     29     -19.7418      1.00000
     30     -19.7186      1.00000
     31     -19.7089      1.00000
     32     -19.6820      1.00000
     33     -19.6214      1.00000
     34     -19.4791      1.00000
     35     -17.4870      1.00000
     36     -17.4286      1.00000
     37     -17.4113      1.00000
     38     -17.3825      1.00000
     39     -17.3675      1.00000
     40     -17.3025      1.00000
     41     -16.8843      1.00000
     42     -16.8193      1.00000
     43     -16.7957      1.00000
     44     -16.7875      1.00000
     45     -16.7610      1.00000
     46     -16.6995      1.00000
     47     -14.8424      1.00000
     48     -14.7098      1.00000
     49     -14.6773      1.00000
     50     -14.6526      1.00000
     51     -14.6221      1.00000
     52     -14.5551      1.00000
     53     -14.3620      1.00000
     54     -13.3774      1.00000
     55     -13.3148      1.00000
     56     -13.2974      1.00000
     57     -13.2761      1.00000
     58     -13.2537      1.00000
     59     -13.1912      1.00000
     60     -13.0378      1.00000
     61     -12.6848      1.00000
     62     -12.6613      1.00000
     63     -12.6325      1.00000
     64     -12.5665      1.00000
     65     -12.4919      1.00000
     66     -12.1224      1.00000
     67     -11.9772      1.00000
     68     -11.9415      1.00000
     69     -11.9260      1.00000
     70     -11.9013      1.00000
     71     -11.8323      1.00000
     72     -11.2597      1.00000
     73     -11.1944      1.00000
     74     -11.1781      1.00000
     75     -11.1301      1.00000
     76     -11.1119      1.00000
     77     -11.0656      1.00000
     78     -10.9238      1.00000
     79     -10.8792      1.00000
     80     -10.8004      1.00000
     81     -10.7453      1.00000
     82     -10.7179      1.00000
     83     -10.6125      1.00000
     84     -10.6082      1.00000
     85     -10.5290      1.00000
     86     -10.4413      1.00000
     87     -10.3071      1.00000
     88     -10.2938      1.00000
     89     -10.2445      1.00000
     90     -10.2404      1.00000
     91     -10.2137      1.00000
     92     -10.1420      1.00000
     93     -10.1087      1.00000
     94      -9.9647      1.00000
     95      -9.9019      1.00000
     96      -9.6893      1.00000
     97      -9.6532      1.00000
     98      -9.6019      1.00000
     99      -9.5423      1.00000
    100      -9.4613      1.00000
    101      -9.4198      1.00000
    102      -9.3947      1.00000
    103      -9.3824      1.00000
    104      -9.3141      1.00000
    105      -9.2283      1.00000
    106      -9.2091      1.00000
    107      -9.2032      1.00000
    108      -9.1787      1.00000
    109      -9.1627      1.00000
    110      -9.1411      1.00000
    111      -9.1286      1.00000
    112      -9.0996      1.00000
    113      -9.0847      1.00000
    114      -9.0653      1.00000
    115      -9.0411      1.00000
    116      -9.0308      1.00000
    117      -9.0083      1.00000
    118      -8.9830      1.00000
    119      -8.9792      1.00000
    120      -8.9566      1.00000
    121      -8.9206      1.00000
    122      -8.9126      1.00000
    123      -8.8735      1.00000
    124      -8.5963      1.00000
    125      -8.5239      1.00000
    126      -8.4988      1.00000
    127      -8.4884      1.00000
    128      -8.4575      1.00000
    129      -8.4281      1.00000
    130      -8.3875      1.00000
    131      -8.1374      1.00000
    132      -8.0906      1.00000
    133      -7.9241      1.00000
    134      -7.7886      1.00000
    135      -7.7638      1.00000
    136      -7.7355      1.00000
    137      -7.6729      1.00000
    138      -7.6362      1.00000
    139      -7.4227      1.00000
    140      -7.4009      1.00000
    141      -7.3413      1.00000
    142      -7.3101      1.00000
    143      -7.2994      1.00000
    144      -7.1989      1.00000
    145      -7.1895      1.00000
    146      -7.1483      1.00000
    147      -7.0487      1.00000
    148      -7.0220      1.00000
    149      -6.9747      1.00000
    150      -6.8896      1.00000
    151      -6.8260      1.00000
    152      -6.8211      1.00000
    153      -6.7850      1.00000
    154      -6.6849      1.00000
    155      -6.6310      1.00000
    156      -6.5523      1.00000
    157      -6.5136      1.00000
    158      -6.4995      1.00000
    159      -6.4790      1.00000
    160      -6.4552      1.00000
    161      -6.4413      1.00000
    162      -6.4278      1.00000
    163      -6.4123      1.00000
    164      -6.3797      1.00000
    165      -6.3539      1.00000
    166      -6.3434      1.00000
    167      -6.2790      1.00000
    168      -6.2527      1.00000
    169      -6.1461      1.00000
    170      -6.0966      1.00000
    171      -6.0403      1.00000
    172      -5.9560      1.00000
    173      -5.8958      1.00000
    174      -5.8792      1.00000
    175      -5.8325      1.00000
    176      -5.7601      1.00000
    177      -5.7129      1.00000
    178      -5.7077      1.00000
    179      -5.6832      1.00000
    180      -5.6460      1.00000
    181      -5.6058      1.00000
    182      -5.5920      1.00000
    183      -5.5594      1.00000
    184      -5.5454      1.00000
    185      -5.4835      1.00000
    186      -5.4537      1.00000
    187      -5.4321      1.00000
    188      -5.4147      1.00000
    189      -5.3621      1.00000
    190      -5.3399      1.00000
    191      -5.2370      1.00000
    192      -5.1929      1.00000
    193      -5.1218      1.00000
    194      -5.0853      1.00000
    195      -5.0048      1.00000
    196      -4.9939      1.00000
    197      -4.9302      1.00000
    198      -4.9216      1.00000
    199      -4.8882      1.00000
    200      -4.8632      1.00000
    201      -4.8068      1.00000
    202      -4.7689      1.00000
    203      -4.7465      1.00000
    204      -4.7183      1.00000
    205      -4.6982      1.00000
    206      -4.6880      1.00000
    207      -4.6759      1.00000
    208      -4.6575      1.00000
    209      -4.6339      1.00000
    210      -4.5842      1.00000
    211      -4.5667      1.00000
    212      -4.5068      1.00000
    213      -4.2935      1.00000
    214      -4.2675      1.00000
    215      -3.5987      1.00000
    216      -3.5305      1.00000
    217      -3.2825      1.00000
    218      -3.0863      1.00000
    219      -2.9775      1.00000
    220      -2.6712      0.00000
    221      -2.5757      0.00000
    222      -2.5267      0.00000
    223      -2.5063      0.00000
    224      -2.4443      0.00000
    225      -2.4111      0.00000
    226      -2.1467      0.00000
    227      -1.8953      0.00000
    228      -1.6915      0.00000
    229      -1.4273      0.00000
    230      -1.4209      0.00000
    231      -1.3712      0.00000
    232      -1.2420      0.00000
    233      -1.0927      0.00000
    234      -1.0359      0.00000
    235      -1.0139      0.00000
    236      -0.9353      0.00000
    237      -0.9161      0.00000
    238      -0.8262      0.00000
    239      -0.8045      0.00000
    240      -0.6870      0.00000
    241      -0.4225      0.00000
    242      -0.2727      0.00000
    243       0.3782      0.00000
    244       0.4350      0.00000
    245       0.4548      0.00000
    246       0.4837      0.00000
    247       0.5382      0.00000
    248       0.5905      0.00000
    249       0.6750      0.00000
    250       0.7030      0.00000
    251       0.8431      0.00000
    252       0.9229      0.00000
    253       0.9919      0.00000
    254       1.0226      0.00000
    255       1.0797      0.00000
    256       1.4322      0.00000
    257       1.6263      0.00000
    258       1.7475      0.00000
    259       1.8947      0.00000
    260       1.9403      0.00000
    261       2.0073      0.00000
    262       2.0709      0.00000
    263       2.1639      0.00000
    264       2.1914      0.00000
    265       2.2396      0.00000
    266       2.2738      0.00000
    267       2.2883      0.00000
    268       2.3083      0.00000
    269       2.4323      0.00000
    270       2.5349      0.00000
    271       2.5907      0.00000
    272       2.6074      0.00000
    273       2.6192      0.00000
    274       2.6528      0.00000
    275       2.6881      0.00000
    276       2.7124      0.00000
    277       2.7722      0.00000
    278       2.8146      0.00000
    279       2.8365      0.00000
    280       2.9391      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4774      1.00000
      2     -25.4714      1.00000
      3     -25.3752      1.00000
      4     -25.3421      1.00000
      5     -25.3414      1.00000
      6     -25.3237      1.00000
      7     -25.3168      1.00000
      8     -25.2847      1.00000
      9     -25.2816      1.00000
     10     -25.2487      1.00000
     11     -25.2185      1.00000
     12     -25.1507      1.00000
     13     -23.3081      1.00000
     14     -23.2909      1.00000
     15     -23.1982      1.00000
     16     -23.1875      1.00000
     17     -23.1687      1.00000
     18     -23.1284      1.00000
     19     -23.0847      1.00000
     20     -23.0807      1.00000
     21     -23.0239      1.00000
     22     -23.0226      1.00000
     23     -22.9788      1.00000
     24     -22.9461      1.00000
     25     -22.3207      1.00000
     26     -22.2717      1.00000
     27     -21.5164      1.00000
     28     -19.8018      1.00000
     29     -19.7417      1.00000
     30     -19.7186      1.00000
     31     -19.7089      1.00000
     32     -19.6821      1.00000
     33     -19.6215      1.00000
     34     -19.4790      1.00000
     35     -17.4857      1.00000
     36     -17.4267      1.00000
     37     -17.4135      1.00000
     38     -17.3824      1.00000
     39     -17.3686      1.00000
     40     -17.3027      1.00000
     41     -16.8843      1.00000
     42     -16.8192      1.00000
     43     -16.7957      1.00000
     44     -16.7876      1.00000
     45     -16.7611      1.00000
     46     -16.6995      1.00000
     47     -14.8114      1.00000
     48     -14.7325      1.00000
     49     -14.6815      1.00000
     50     -14.6610      1.00000
     51     -14.6216      1.00000
     52     -14.5564      1.00000
     53     -14.3621      1.00000
     54     -13.3785      1.00000
     55     -13.3141      1.00000
     56     -13.3017      1.00000
     57     -13.2762      1.00000
     58     -13.2575      1.00000
     59     -13.1926      1.00000
     60     -12.9346      1.00000
     61     -12.7984      1.00000
     62     -12.6591      1.00000
     63     -12.6255      1.00000
     64     -12.5662      1.00000
     65     -12.5018      1.00000
     66     -12.0631      1.00000
     67     -11.9928      1.00000
     68     -11.9564      1.00000
     69     -11.9340      1.00000
     70     -11.8996      1.00000
     71     -11.8343      1.00000
     72     -11.2942      1.00000
     73     -11.2654      1.00000
     74     -11.1787      1.00000
     75     -11.0824      1.00000
     76     -10.9850      1.00000
     77     -10.9807      1.00000
     78     -10.9343      1.00000
     79     -10.8961      1.00000
     80     -10.8423      1.00000
     81     -10.7815      1.00000
     82     -10.7471      1.00000
     83     -10.7279      1.00000
     84     -10.6083      1.00000
     85     -10.4363      1.00000
     86     -10.3755      1.00000
     87     -10.3459      1.00000
     88     -10.2829      1.00000
     89     -10.2705      1.00000
     90     -10.2459      1.00000
     91     -10.1739      1.00000
     92     -10.1461      1.00000
     93     -10.1227      1.00000
     94      -9.9988      1.00000
     95      -9.8986      1.00000
     96      -9.6949      1.00000
     97      -9.6551      1.00000
     98      -9.6097      1.00000
     99      -9.5400      1.00000
    100      -9.4446      1.00000
    101      -9.4157      1.00000
    102      -9.3865      1.00000
    103      -9.3648      1.00000
    104      -9.3129      1.00000
    105      -9.2683      1.00000
    106      -9.2063      1.00000
    107      -9.1811      1.00000
    108      -9.1637      1.00000
    109      -9.1496      1.00000
    110      -9.1379      1.00000
    111      -9.1181      1.00000
    112      -9.0972      1.00000
    113      -9.0691      1.00000
    114      -9.0613      1.00000
    115      -9.0564      1.00000
    116      -9.0354      1.00000
    117      -9.0144      1.00000
    118      -8.9888      1.00000
    119      -8.9824      1.00000
    120      -8.9729      1.00000
    121      -8.9509      1.00000
    122      -8.9163      1.00000
    123      -8.8805      1.00000
    124      -8.5961      1.00000
    125      -8.5235      1.00000
    126      -8.4984      1.00000
    127      -8.4891      1.00000
    128      -8.4602      1.00000
    129      -8.4362      1.00000
    130      -8.3896      1.00000
    131      -8.0451      1.00000
    132      -7.9919      1.00000
    133      -7.9663      1.00000
    134      -7.9430      1.00000
    135      -7.7624      1.00000
    136      -7.6987      1.00000
    137      -7.6436      1.00000
    138      -7.5919      1.00000
    139      -7.5388      1.00000
    140      -7.5297      1.00000
    141      -7.3181      1.00000
    142      -7.2433      1.00000
    143      -7.2027      1.00000
    144      -7.1839      1.00000
    145      -7.1626      1.00000
    146      -7.1357      1.00000
    147      -7.0440      1.00000
    148      -7.0278      1.00000
    149      -6.9988      1.00000
    150      -6.9170      1.00000
    151      -6.8296      1.00000
    152      -6.8257      1.00000
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    157      -6.5238      1.00000
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    159      -6.4716      1.00000
    160      -6.4520      1.00000
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    168      -6.2496      1.00000
    169      -6.1497      1.00000
    170      -6.0950      1.00000
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    177      -5.7093      1.00000
    178      -5.7042      1.00000
    179      -5.6762      1.00000
    180      -5.6512      1.00000
    181      -5.6064      1.00000
    182      -5.5935      1.00000
    183      -5.5621      1.00000
    184      -5.5488      1.00000
    185      -5.4778      1.00000
    186      -5.4633      1.00000
    187      -5.4341      1.00000
    188      -5.4107      1.00000
    189      -5.3623      1.00000
    190      -5.3363      1.00000
    191      -5.2370      1.00000
    192      -5.2033      1.00000
    193      -5.1229      1.00000
    194      -5.0772      1.00000
    195      -5.0143      1.00000
    196      -4.9732      1.00000
    197      -4.9378      1.00000
    198      -4.9288      1.00000
    199      -4.8926      1.00000
    200      -4.8448      1.00000
    201      -4.7964      1.00000
    202      -4.7659      1.00000
    203      -4.7485      1.00000
    204      -4.7117      1.00000
    205      -4.6927      1.00000
    206      -4.6897      1.00000
    207      -4.6731      1.00000
    208      -4.6689      1.00000
    209      -4.6453      1.00000
    210      -4.5938      1.00000
    211      -4.5732      1.00000
    212      -4.5066      1.00000
    213      -4.2875      1.00000
    214      -4.2739      1.00000
    215      -3.5749      1.00000
    216      -3.5536      1.00000
    217      -3.2660      1.00000
    218      -3.0978      1.00000
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    224      -2.4451      0.00000
    225      -2.4124      0.00000
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    230      -1.4220      0.00000
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    236      -0.9645      0.00000
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    239      -0.8066      0.00000
    240      -0.7066      0.00000
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    242      -0.2724      0.00000
    243       0.3836      0.00000
    244       0.4493      0.00000
    245       0.4703      0.00000
    246       0.4840      0.00000
    247       0.5129      0.00000
    248       0.5749      0.00000
    249       0.7316      0.00000
    250       0.8000      0.00000
    251       0.8099      0.00000
    252       0.9204      0.00000
    253       0.9329      0.00000
    254       1.0610      0.00000
    255       1.2220      0.00000
    256       1.2907      0.00000
    257       1.6531      0.00000
    258       1.6959      0.00000
    259       1.7023      0.00000
    260       1.7959      0.00000
    261       1.8497      0.00000
    262       1.9093      0.00000
    263       2.1190      0.00000
    264       2.1599      0.00000
    265       2.2308      0.00000
    266       2.2754      0.00000
    267       2.4791      0.00000
    268       2.5368      0.00000
    269       2.5540      0.00000
    270       2.5582      0.00000
    271       2.6214      0.00000
    272       2.6400      0.00000
    273       2.6969      0.00000
    274       2.7289      0.00000
    275       2.7523      0.00000
    276       2.7846      0.00000
    277       2.8550      0.00000
    278       2.8822      0.00000
    279       2.9982      0.00000
    280       3.0275      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
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      2     -25.4714      1.00000
      3     -25.3752      1.00000
      4     -25.3421      1.00000
      5     -25.3414      1.00000
      6     -25.3237      1.00000
      7     -25.3168      1.00000
      8     -25.2847      1.00000
      9     -25.2816      1.00000
     10     -25.2487      1.00000
     11     -25.2185      1.00000
     12     -25.1507      1.00000
     13     -23.3081      1.00000
     14     -23.2909      1.00000
     15     -23.1982      1.00000
     16     -23.1874      1.00000
     17     -23.1687      1.00000
     18     -23.1284      1.00000
     19     -23.0847      1.00000
     20     -23.0807      1.00000
     21     -23.0239      1.00000
     22     -23.0225      1.00000
     23     -22.9787      1.00000
     24     -22.9461      1.00000
     25     -22.3207      1.00000
     26     -22.2717      1.00000
     27     -21.5164      1.00000
     28     -19.8018      1.00000
     29     -19.7417      1.00000
     30     -19.7187      1.00000
     31     -19.7089      1.00000
     32     -19.6820      1.00000
     33     -19.6214      1.00000
     34     -19.4790      1.00000
     35     -17.4852      1.00000
     36     -17.4264      1.00000
     37     -17.4149      1.00000
     38     -17.3825      1.00000
     39     -17.3679      1.00000
     40     -17.3027      1.00000
     41     -16.8843      1.00000
     42     -16.8192      1.00000
     43     -16.7957      1.00000
     44     -16.7876      1.00000
     45     -16.7611      1.00000
     46     -16.6995      1.00000
     47     -14.7966      1.00000
     48     -14.7565      1.00000
     49     -14.6789      1.00000
     50     -14.6544      1.00000
     51     -14.6222      1.00000
     52     -14.5560      1.00000
     53     -14.3620      1.00000
     54     -13.3784      1.00000
     55     -13.3137      1.00000
     56     -13.3041      1.00000
     57     -13.2763      1.00000
     58     -13.2564      1.00000
     59     -13.1927      1.00000
     60     -12.8960      1.00000
     61     -12.8471      1.00000
     62     -12.6501      1.00000
     63     -12.6161      1.00000
     64     -12.5791      1.00000
     65     -12.4985      1.00000
     66     -12.0534      1.00000
     67     -12.0049      1.00000
     68     -11.9507      1.00000
     69     -11.9331      1.00000
     70     -11.9017      1.00000
     71     -11.8338      1.00000
     72     -11.3135      1.00000
     73     -11.2573      1.00000
     74     -11.1420      1.00000
     75     -11.0622      1.00000
     76     -11.0167      1.00000
     77     -10.9916      1.00000
     78     -10.9622      1.00000
     79     -10.8982      1.00000
     80     -10.8222      1.00000
     81     -10.7751      1.00000
     82     -10.7445      1.00000
     83     -10.7239      1.00000
     84     -10.6108      1.00000
     85     -10.4308      1.00000
     86     -10.3896      1.00000
     87     -10.3727      1.00000
     88     -10.2809      1.00000
     89     -10.2511      1.00000
     90     -10.2333      1.00000
     91     -10.1941      1.00000
     92     -10.1360      1.00000
     93     -10.0831      1.00000
     94     -10.0402      1.00000
     95      -9.8876      1.00000
     96      -9.6918      1.00000
     97      -9.6594      1.00000
     98      -9.6172      1.00000
     99      -9.5197      1.00000
    100      -9.4347      1.00000
    101      -9.4290      1.00000
    102      -9.4088      1.00000
    103      -9.3558      1.00000
    104      -9.3077      1.00000
    105      -9.2678      1.00000
    106      -9.2110      1.00000
    107      -9.1744      1.00000
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    110      -9.1372      1.00000
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    128      -8.4583      1.00000
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    133      -7.9662      1.00000
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    213      -4.2877      1.00000
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    215      -3.5749      1.00000
    216      -3.5536      1.00000
    217      -3.2698      1.00000
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    220      -2.6769      0.00000
    221      -2.5761      0.00000
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    239      -0.8179      0.00000
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    256       1.3089      0.00000
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    278       2.8800      0.00000
    279       3.0028      0.00000
    280       3.0587      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
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      2     -25.4714      1.00000
      3     -25.3752      1.00000
      4     -25.3421      1.00000
      5     -25.3414      1.00000
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      7     -25.3168      1.00000
      8     -25.2847      1.00000
      9     -25.2816      1.00000
     10     -25.2487      1.00000
     11     -25.2185      1.00000
     12     -25.1507      1.00000
     13     -23.3081      1.00000
     14     -23.2909      1.00000
     15     -23.1982      1.00000
     16     -23.1875      1.00000
     17     -23.1687      1.00000
     18     -23.1284      1.00000
     19     -23.0847      1.00000
     20     -23.0807      1.00000
     21     -23.0239      1.00000
     22     -23.0226      1.00000
     23     -22.9787      1.00000
     24     -22.9461      1.00000
     25     -22.3207      1.00000
     26     -22.2717      1.00000
     27     -21.5164      1.00000
     28     -19.8018      1.00000
     29     -19.7418      1.00000
     30     -19.7185      1.00000
     31     -19.7089      1.00000
     32     -19.6821      1.00000
     33     -19.6215      1.00000
     34     -19.4790      1.00000
     35     -17.4863      1.00000
     36     -17.4280      1.00000
     37     -17.4106      1.00000
     38     -17.3824      1.00000
     39     -17.3693      1.00000
     40     -17.3029      1.00000
     41     -16.8843      1.00000
     42     -16.8193      1.00000
     43     -16.7956      1.00000
     44     -16.7875      1.00000
     45     -16.7611      1.00000
     46     -16.6996      1.00000
     47     -14.8225      1.00000
     48     -14.7063      1.00000
     49     -14.6814      1.00000
     50     -14.6746      1.00000
     51     -14.6216      1.00000
     52     -14.5575      1.00000
     53     -14.3621      1.00000
     54     -13.3788      1.00000
     55     -13.3165      1.00000
     56     -13.2940      1.00000
     57     -13.2760      1.00000
     58     -13.2608      1.00000
     59     -13.1939      1.00000
     60     -12.9599      1.00000
     61     -12.7648      1.00000
     62     -12.6625      1.00000
     63     -12.6188      1.00000
     64     -12.5622      1.00000
     65     -12.5149      1.00000
     66     -12.0786      1.00000
     67     -11.9765      1.00000
     68     -11.9579      1.00000
     69     -11.9363      1.00000
     70     -11.8996      1.00000
     71     -11.8357      1.00000
     72     -11.3057      1.00000
     73     -11.2441      1.00000
     74     -11.1857      1.00000
     75     -11.0959      1.00000
     76     -11.0244      1.00000
     77     -10.9576      1.00000
     78     -10.9113      1.00000
     79     -10.8736      1.00000
     80     -10.8339      1.00000
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     83     -10.7205      1.00000
     84     -10.5951      1.00000
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     86     -10.3897      1.00000
     87     -10.3479      1.00000
     88     -10.2993      1.00000
     89     -10.2633      1.00000
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     91     -10.1823      1.00000
     92     -10.1493      1.00000
     93     -10.1255      1.00000
     94      -9.9582      1.00000
     95      -9.9180      1.00000
     96      -9.6871      1.00000
     97      -9.6599      1.00000
     98      -9.6194      1.00000
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    235      -0.9957      0.00000
    236      -0.9436      0.00000
    237      -0.8855      0.00000
    238      -0.8574      0.00000
    239      -0.8061      0.00000
    240      -0.7163      0.00000
    241      -0.4234      0.00000
    242      -0.2726      0.00000
    243       0.3806      0.00000
    244       0.4346      0.00000
    245       0.4838      0.00000
    246       0.5030      0.00000
    247       0.5072      0.00000
    248       0.5649      0.00000
    249       0.6983      0.00000
    250       0.7914      0.00000
    251       0.8410      0.00000
    252       0.9104      0.00000
    253       0.9882      0.00000
    254       1.0271      0.00000
    255       1.2036      0.00000
    256       1.3068      0.00000
    257       1.6531      0.00000
    258       1.6921      0.00000
    259       1.7285      0.00000
    260       1.8008      0.00000
    261       1.8225      0.00000
    262       1.9225      0.00000
    263       2.1164      0.00000
    264       2.1469      0.00000
    265       2.1686      0.00000
    266       2.3642      0.00000
    267       2.4978      0.00000
    268       2.5061      0.00000
    269       2.5308      0.00000
    270       2.5492      0.00000
    271       2.6302      0.00000
    272       2.6359      0.00000
    273       2.7201      0.00000
    274       2.7305      0.00000
    275       2.7456      0.00000
    276       2.7795      0.00000
    277       2.7816      0.00000
    278       2.9560      0.00000
    279       3.0027      0.00000
    280       3.0515      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
-10.217  -0.014  -0.078  -0.006   0.047 -10.628  -0.014  -0.076
 -0.014 -10.241  -0.005   0.032  -0.003  -0.014 -10.653  -0.005
 -0.078  -0.005 -10.176  -0.010   0.055  -0.076  -0.005 -10.588
 -0.006   0.032  -0.010 -10.215   0.010  -0.006   0.031  -0.010
  0.047  -0.003   0.055   0.010 -10.310   0.046  -0.003   0.054
-10.628  -0.014  -0.076  -0.006   0.046 -11.001  -0.013  -0.074
 -0.014 -10.653  -0.005   0.031  -0.003  -0.013 -11.026  -0.005
 -0.076  -0.005 -10.588  -0.010   0.054  -0.074  -0.005 -10.962
 -0.006   0.031  -0.010 -10.627   0.010  -0.006   0.030  -0.009
  0.046  -0.003   0.054   0.010 -10.720   0.046  -0.003   0.053
 -0.017  -0.000  -0.011   0.000   0.009  -0.017  -0.000  -0.011
 -0.032  -0.000  -0.021   0.001   0.018  -0.032  -0.001  -0.021
  0.031   0.001   0.010  -0.001   0.000   0.030   0.001   0.010
 -0.001  -0.007   0.000   0.022  -0.000  -0.001  -0.007   0.000
 -0.024  -0.001  -0.023   0.000   0.031  -0.023  -0.001  -0.022
  0.034   0.001   0.011  -0.001  -0.001   0.032   0.001   0.011
 -0.001  -0.007   0.000   0.023  -0.000  -0.001  -0.007   0.000
 -0.028  -0.001  -0.026   0.000   0.035  -0.027  -0.001  -0.025
 pseudopotential strength for first ion, spin component:           2
-12.969  -0.006  -0.011  -0.011  -0.030 -13.294  -0.006  -0.011
 -0.006 -12.912  -0.006   0.042   0.018  -0.006 -13.237  -0.006
 -0.011  -0.006 -12.969  -0.002  -0.050  -0.011  -0.006 -13.294
 -0.011   0.042  -0.002 -12.924  -0.024  -0.011   0.042  -0.002
 -0.030   0.018  -0.050  -0.024 -12.898  -0.029   0.017  -0.049
-13.294  -0.006  -0.011  -0.011  -0.029 -13.582  -0.006  -0.011
 -0.006 -13.237  -0.006   0.042   0.017  -0.006 -13.526  -0.005
 -0.011  -0.006 -13.294  -0.002  -0.049  -0.011  -0.005 -13.581
 -0.011   0.042  -0.002 -13.249  -0.023  -0.010   0.041  -0.001
 -0.029   0.017  -0.049  -0.023 -13.224  -0.029   0.017  -0.048
 -0.001   0.005   0.005   0.004  -0.010  -0.002   0.005   0.005
 -0.001   0.009   0.010   0.008  -0.019  -0.001   0.009   0.010
  0.010  -0.000  -0.000   0.000   0.006   0.009  -0.000  -0.000
  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   0.002   0.000  -0.002
  0.006  -0.001  -0.002   0.000   0.007   0.006  -0.001  -0.002
  0.000  -0.004  -0.000   0.011   0.000   0.000  -0.004  -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
  8.213  -0.032   1.860  -0.064  -1.458  -6.396   0.023  -2.020   0.059   1.617   0.134  -0.119   0.358  -0.028  -0.825  -0.008
 -0.032  11.817  -0.001   3.354  -0.118   0.022  -9.631  -0.012  -3.288   0.138  -0.071   0.004   0.023   0.155  -0.032  -0.000
  1.860  -0.001   6.757  -0.061  -1.163  -2.019  -0.011  -4.823   0.064   1.265   0.064  -0.038   0.305  -0.011  -0.542  -0.026
 -0.064   3.354  -0.061   7.906   0.064   0.058  -3.291   0.064  -5.820  -0.087  -0.054   0.008  -0.028  -0.166  -0.006   0.003
 -1.458  -0.118  -1.163   0.064   6.654   1.619   0.138   1.263  -0.087  -4.699  -0.120   0.060  -0.464  -0.012   0.402   0.053
 -6.396   0.022  -2.019   0.058   1.619   5.817  -0.011   2.208  -0.057  -1.806  -0.116   0.094  -0.400   0.030   0.875   0.032
  0.023  -9.631  -0.011  -3.291   0.138  -0.011   8.790   0.021   3.259  -0.147   0.074  -0.006  -0.026  -0.144   0.032   0.002
 -2.020  -0.012  -4.823   0.064   1.263   2.208   0.021   4.096  -0.063  -1.420  -0.098   0.033  -0.322   0.010   0.583   0.036
  0.059  -3.288   0.064  -5.820  -0.087  -0.057   3.259  -0.063   5.027   0.091   0.053  -0.007   0.030   0.135   0.006  -0.004
  1.617   0.138   1.265  -0.087  -4.699  -1.806  -0.147  -1.420   0.091   4.069   0.168  -0.061   0.467   0.014  -0.463  -0.061
  0.134  -0.071   0.064  -0.054  -0.120  -0.116   0.074  -0.098   0.053   0.168   2.167  -0.360   0.101  -0.002  -0.245  -0.016
 -0.119   0.004  -0.038   0.008   0.060   0.094  -0.006   0.033  -0.007  -0.061  -0.360   0.079  -0.017  -0.000   0.043   0.003
  0.358   0.023   0.305  -0.028  -0.464  -0.400  -0.026  -0.322   0.030   0.467   0.101  -0.017   0.309   0.006   0.011  -0.040
 -0.028   0.155  -0.011  -0.166  -0.012   0.030  -0.144   0.010   0.135   0.014  -0.002  -0.000   0.006   0.319   0.003  -0.001
 -0.825  -0.032  -0.542  -0.006   0.402   0.875   0.032   0.583   0.006  -0.463  -0.245   0.043   0.011   0.003   0.313  -0.001
 -0.008  -0.000  -0.026   0.003   0.053   0.032   0.002   0.036  -0.004  -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  -0.002   0.000  -0.000  -0.001  -0.043  -0.000   0.000
  0.067   0.002   0.043   0.001  -0.018  -0.096  -0.003  -0.066  -0.001   0.044   0.043  -0.009  -0.001  -0.000  -0.043  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -6.155   0.039  -0.721   0.045   0.617   3.740  -0.030   0.617  -0.039  -0.536   0.068   0.070  -0.106   0.008   0.248  -0.041
  0.039  -9.274  -0.007  -2.404   0.126  -0.029   6.393   0.004   2.001  -0.088   0.031   0.006  -0.011  -0.038   0.013  -0.002
 -0.721  -0.007  -5.460   0.059   0.325   0.617   0.003   3.166  -0.042  -0.316   0.036   0.016  -0.090   0.002   0.150  -0.016
  0.045  -2.404   0.059  -6.440  -0.102  -0.040   2.001  -0.043   4.017   0.057   0.017  -0.002   0.010   0.048   0.002   0.001
  0.617   0.126   0.325  -0.102  -4.941  -0.530  -0.086  -0.315   0.057   2.853  -0.055  -0.006   0.129   0.006  -0.106   0.010
  3.740  -0.029   0.617  -0.040  -0.530  -2.195   0.025  -0.458   0.032   0.387  -0.038  -0.050   0.068  -0.004  -0.155   0.029
 -0.030   6.393   0.003   2.001  -0.086   0.025  -4.356  -0.000  -1.591   0.062  -0.019  -0.006   0.007   0.026  -0.010   0.002
  0.617   0.004   3.166  -0.043  -0.315  -0.458  -0.000  -1.783   0.031   0.223  -0.039  -0.013   0.058  -0.001  -0.091   0.013
 -0.039   2.001  -0.042   4.017   0.057   0.032  -1.591   0.031  -2.452  -0.034  -0.010  -0.001  -0.005  -0.034  -0.002  -0.001
 -0.536  -0.088  -0.316   0.057   2.853   0.387   0.062   0.223  -0.034  -1.536   0.060   0.009  -0.081  -0.003   0.059  -0.010
  0.068   0.031   0.036   0.017  -0.055  -0.038  -0.019  -0.039  -0.010   0.060   0.276  -0.116   0.011  -0.001  -0.030  -0.001
  0.070   0.006   0.016  -0.002  -0.006  -0.050  -0.006  -0.013  -0.001   0.009  -0.116   0.025  -0.003   0.000   0.007   0.001
 -0.106  -0.011  -0.090   0.010   0.129   0.068   0.007   0.058  -0.005  -0.081   0.011  -0.003  -0.002  -0.000   0.013  -0.007
  0.008  -0.038   0.002   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
  0.248   0.013   0.150   0.002  -0.106  -0.155  -0.010  -0.091  -0.002   0.059  -0.030   0.007   0.013  -0.000  -0.012   0.000
 -0.041  -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  -0.000  -0.023  -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  -0.000  -0.039  -0.034  -0.002  -0.025   0.000   0.028   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        0.364   0.520   5.957   6.841
  2        0.405   0.666   6.203   7.274
  3        0.357   0.505   5.967   6.830
  4        0.372   0.533   5.956   6.860
  5        0.367   0.524   5.956   6.846
  6        0.424   0.687   6.263   7.374
  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        0.640   0.047   0.000   0.687
 13        0.641   0.047   0.000   0.688
 14        0.642   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        0.641   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        0.642   0.047   0.000   0.689
 30        0.640   0.047   0.000   0.687
 31        0.621   0.116   0.000   0.737
 32        0.632   0.046   0.000   0.678
 33        0.641   0.043   0.000   0.684
 34        0.641   0.043   0.000   0.685
 35        0.641   0.043   0.000   0.684
 36        0.872   1.769   0.000   2.641
 37        0.871   1.767   0.000   2.638
 38        0.871   1.768   0.000   2.639
 39        0.871   1.767   0.000   2.638
 40        0.871   1.768   0.000   2.639
 41        0.871   1.768   0.000   2.639
 42        0.872   1.769   0.000   2.641
 43        0.871   1.768   0.000   2.639
 44        0.871   1.767   0.000   2.637
 45        0.871   1.768   0.000   2.639
 46        0.871   1.767   0.000   2.638
 47        0.871   1.769   0.000   2.640
 48        0.871   1.768   0.000   2.639
 49        0.871   1.768   0.000   2.639
 50        0.871   1.768   0.000   2.639
 51        0.871   1.769   0.000   2.641
 52        0.871   1.767   0.000   2.638
 53        0.871   1.768   0.000   2.639
 54        0.871   1.769   0.000   2.639
 55        0.871   1.767   0.000   2.638
 56        0.871   1.768   0.000   2.639
 57        0.871   1.769   0.000   2.640
 58        0.871   1.768   0.000   2.639
 59        0.871   1.766   0.000   2.637
 60        0.861   1.696   0.000   2.557
 61        0.866   1.766   0.000   2.633
 62        0.861   1.695   0.000   2.556
 63        0.866   1.765   0.000   2.631
 64        0.862   1.690   0.000   2.551
 65        0.866   1.768   0.000   2.634
 66        0.862   1.690   0.000   2.552
 67        0.866   1.770   0.000   2.637
 68        0.861   1.693   0.000   2.555
 69        0.865   1.765   0.000   2.631
 70        0.861   1.694   0.000   2.555
 71        0.866   1.765   0.000   2.631
 72        0.862   1.691   0.000   2.553
 73        0.867   1.770   0.000   2.637
 74        0.861   1.694   0.000   2.555
 75        0.866   1.765   0.000   2.631
 76        0.861   1.693   0.000   2.554
 77        0.865   1.764   0.000   2.630
 78        0.862   1.696   0.000   2.558
 79        0.867   1.766   0.000   2.633
 80        0.862   1.690   0.000   2.551
 81        0.866   1.769   0.000   2.635
 82        0.861   1.696   0.000   2.557
 83        0.866   1.765   0.000   2.632
 84        0.841   1.806   0.000   2.647
 85        1.572   3.571   0.000   5.142
 86        1.575   3.551   0.000   5.126
 87        1.572   3.564   0.000   5.136
 88        1.572   3.564   0.000   5.136
 89        1.571   3.566   0.000   5.138
 90        1.575   3.549   0.000   5.124
 91        1.572   3.564   0.000   5.136
 92        1.572   3.569   0.000   5.141
 93        1.576   3.548   0.000   5.124
 94        1.576   3.553   0.000   5.129
 95        1.572   3.564   0.000   5.136
 96        1.571   3.569   0.000   5.140
 97        1.572   3.564   0.000   5.136
 98        1.571   3.567   0.000   5.138
 99        1.575   3.549   0.000   5.125
100        1.572   3.568   0.000   5.140
101        1.576   3.547   0.000   5.124
102        1.571   3.565   0.000   5.137
103        1.573   3.556   0.000   5.129
104        1.571   3.564   0.000   5.136
105        1.572   3.569   0.000   5.140
106        1.572   3.565   0.000   5.136
107        1.572   3.569   0.000   5.141
108        1.576   3.548   0.000   5.124
109        1.576   3.446   0.000   5.022
110        1.578   3.442   0.000   5.020
111        1.582   3.458   0.000   5.040
112        1.608   3.243   0.000   4.851
------------------------------------------------
tot      107.417 189.666  36.302 333.385
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.014  -0.038  -3.705  -3.757
  2        0.003   0.003   0.958   0.965
  3        0.015   0.034   3.654   3.703
  4       -0.013  -0.037  -3.702  -3.751
  5        0.013   0.037   3.694   3.743
  6        0.002   0.004   1.235   1.241
  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   0.000   0.000   0.000
 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   0.001   0.000   0.001
 38       -0.000  -0.000   0.000  -0.000
 39        0.000  -0.000   0.000  -0.000
 40        0.000  -0.001   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  -0.002
 44        0.000   0.000   0.000   0.001
 45       -0.000  -0.000   0.000  -0.000
 46        0.000  -0.000   0.000  -0.000
 47        0.000  -0.001   0.000  -0.001
 48       -0.000  -0.000   0.000  -0.000
 49        0.000  -0.001   0.000  -0.001
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.001   0.000  -0.002
 52        0.000   0.001   0.000   0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000  -0.001   0.000  -0.001
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.002   0.000  -0.002
 59        0.000   0.000   0.000   0.001
 60       -0.000  -0.003   0.000  -0.003
 61       -0.001  -0.005   0.000  -0.006
 62       -0.000  -0.004   0.000  -0.004
 63        0.001   0.002   0.000   0.003
 64       -0.000  -0.001   0.000  -0.001
 65       -0.000  -0.001   0.000  -0.001
 66       -0.000  -0.001   0.000  -0.001
 67       -0.000  -0.001   0.000  -0.001
 68       -0.000  -0.005   0.000  -0.005
 69        0.001   0.002   0.000   0.002
 70       -0.000  -0.004   0.000  -0.005
 71       -0.001  -0.005   0.000  -0.006
 72       -0.000  -0.001   0.000  -0.001
 73       -0.000  -0.001   0.000  -0.001
 74       -0.000  -0.004   0.000  -0.004
 75       -0.001  -0.005   0.000  -0.006
 76       -0.000  -0.005   0.000  -0.005
 77        0.001   0.002   0.000   0.003
 78       -0.000  -0.003   0.000  -0.004
 79       -0.001  -0.005   0.000  -0.006
 80        0.000   0.000   0.000   0.001
 81       -0.000  -0.001   0.000  -0.001
 82        0.000  -0.004   0.000  -0.003
 83        0.001   0.002   0.000   0.002
 84        0.001   0.004   0.000   0.005
 85       -0.007  -0.078   0.000  -0.085
 86        0.000   0.007   0.000   0.007
 87        0.006   0.054   0.000   0.060
 88       -0.006  -0.067   0.000  -0.072
 89        0.007   0.087   0.000   0.093
 90       -0.000  -0.017   0.000  -0.017
 91        0.006   0.062   0.000   0.068
 92       -0.007  -0.084   0.000  -0.091
 93        0.001   0.003   0.000   0.004
 94       -0.000  -0.010   0.000  -0.011
 95       -0.006  -0.066   0.000  -0.071
 96        0.007   0.080   0.000   0.086
 97       -0.006  -0.066   0.000  -0.072
 98        0.007   0.085   0.000   0.092
 99       -0.000  -0.017   0.000  -0.017
100       -0.006  -0.081   0.000  -0.087
101        0.000  -0.000   0.000   0.000
102        0.006   0.060   0.000   0.066
103       -0.000  -0.022   0.000  -0.022
104       -0.006  -0.068   0.000  -0.074
105        0.006   0.078   0.000   0.085
106        0.006   0.064   0.000   0.070
107       -0.007  -0.085   0.000  -0.092
108        0.001   0.003   0.000   0.004
109       -0.001  -0.018   0.000  -0.019
110       -0.001  -0.012   0.000  -0.013
111        0.002   0.147   0.000   0.149
112        0.007   0.632   0.000   0.640
------------------------------------------------
tot        0.010   0.626   2.133   2.769
 
    FORLOC:  cpu time    0.0681: real time    0.0681
    FORNL :  cpu time   14.8274: real time   14.8667
    STRESS:  cpu time   18.5646: real time   18.6712
    FORCOR:  cpu time    0.4714: real time    0.4727
    OFIELD:  cpu time    0.0013: real time    0.0013

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.01103

 E6    (eV) :    -4.1626
 E8    (eV) :    -1.8484
 % E8        : 30.75
    FORVDW:  cpu time    0.6086: real time    0.6091

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   320.88832   320.88832   320.88832
  Ewald    1841.80126  2752.66134 14950.10481  1338.04125   -87.89786    -3.21100
  Hartree  9070.78997  9840.29478 21568.65725  1206.06068   -47.55607    -2.28911
  E(xc)   -1899.75986 -1899.90549 -1900.05333     0.18699    -0.08388    -0.07748
  Local  -16062.43530-17728.82505-41836.82682 -2542.38385   126.07759     4.54780
  n-local -1055.70104 -1054.29081 -1047.34173     2.96999     1.67793    -0.96730
  augment   406.92922   405.76613   419.98429    -0.75011    -0.83220     1.18857
  Kinetic  7377.48487  7364.62494  7520.81349    -3.34980     8.47789     0.85300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.55760    -3.67354    -4.60178    -0.11751     0.00246     0.00114
  -------------------------------------------------------------------------------------
  Total      -3.56016    -2.45937    -8.37550     0.65764    -0.13414     0.04562
  in kB      -1.84978    -1.27784    -4.35173     0.34170    -0.06970     0.02370
  external pressure =       -2.49 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
 -----------------------------------------------------------------------------------------------
   -.502E+03 0.252E+03 -.555E+01   0.499E+03 -.251E+03 0.546E+01   0.323E+01 -.121E+01 0.948E-01
   0.329E+03 0.182E+03 0.505E+01   -.331E+03 -.182E+03 -.547E+01   0.220E+01 0.677E+00 0.409E+00
   -.403E+02 -.570E+03 0.318E+01   0.395E+02 0.568E+03 -.312E+01   0.966E+00 0.341E+01 -.583E-01
   0.465E+03 -.312E+03 -.238E+01   -.463E+03 0.310E+03 0.238E+01   -.260E+01 0.233E+01 0.128E-02
   -.476E+03 -.305E+03 0.917E+00   0.474E+03 0.303E+03 -.877E+00   0.290E+01 0.253E+01 -.461E-01
   -.297E+02 0.330E+03 0.197E+01   0.297E+02 -.330E+03 -.196E+01   -.658E-01 0.601E+00 -.106E-01
   -.921E+02 0.867E+01 0.997E+01   0.972E+02 -.702E+01 -.126E+02   -.501E+01 -.167E+01 0.266E+01
   0.529E+02 0.723E+02 0.593E+01   -.540E+02 -.775E+02 -.855E+01   0.111E+01 0.516E+01 0.263E+01
   0.413E+02 -.830E+02 0.102E+02   -.452E+02 0.866E+02 -.127E+02   0.394E+01 -.354E+01 0.258E+01
   0.918E+02 -.388E+01 0.874E+01   -.969E+02 0.221E+01 -.113E+02   0.504E+01 0.169E+01 0.255E+01
   -.527E+02 -.774E+02 0.731E+01   0.539E+02 0.826E+02 -.989E+01   -.115E+01 -.517E+01 0.257E+01
   -.383E+02 0.805E+02 -.252E+01   0.422E+02 -.841E+02 -.104E+00   -.393E+01 0.357E+01 0.263E+01
   -.911E+02 -.349E+01 -.632E+01   0.962E+02 0.183E+01 0.888E+01   -.505E+01 0.167E+01 -.256E+01
   0.522E+02 -.784E+02 -.605E+01   -.533E+02 0.836E+02 0.864E+01   0.101E+01 -.520E+01 -.260E+01
   0.374E+02 0.808E+02 -.231E+01   -.415E+02 -.843E+02 0.489E+01   0.401E+01 0.352E+01 -.257E+01
   0.900E+02 0.103E+02 -.391E+01   -.950E+02 -.860E+01 0.655E+01   0.502E+01 -.170E+01 -.264E+01
   -.488E+02 0.767E+02 -.130E+02   0.498E+02 -.819E+02 0.156E+02   -.987E+00 0.521E+01 -.259E+01
   -.417E+02 -.841E+02 -.873E+01   0.457E+02 0.876E+02 0.113E+02   -.399E+01 -.348E+01 -.259E+01
   0.917E+02 -.488E+01 -.102E+02   -.968E+02 0.325E+01 0.129E+02   0.500E+01 0.164E+01 -.267E+01
   -.523E+02 -.777E+02 -.769E+01   0.534E+02 0.829E+02 0.103E+02   -.111E+01 -.517E+01 -.260E+01
   -.382E+02 0.806E+02 0.265E+01   0.421E+02 -.842E+02 -.252E-01   -.393E+01 0.356E+01 -.263E+01
   -.925E+02 0.780E+01 -.904E+01   0.976E+02 -.614E+01 0.116E+02   -.504E+01 -.167E+01 -.258E+01
   0.528E+02 0.731E+02 -.611E+01   -.539E+02 -.783E+02 0.873E+01   0.113E+01 0.519E+01 -.263E+01
   0.415E+02 -.832E+02 -.103E+02   -.454E+02 0.868E+02 0.129E+02   0.394E+01 -.355E+01 -.257E+01
   0.903E+02 0.881E+01 0.292E+01   -.953E+02 -.712E+01 -.541E+01   0.505E+01 -.170E+01 0.249E+01
   -.488E+02 0.770E+02 0.130E+02   0.498E+02 -.822E+02 -.156E+02   -.999E+00 0.521E+01 0.259E+01
   -.418E+02 -.843E+02 0.813E+01   0.458E+02 0.878E+02 -.107E+02   -.399E+01 -.350E+01 0.256E+01
   -.911E+02 -.356E+01 0.754E+01   0.961E+02 0.190E+01 -.102E+02   -.501E+01 0.167E+01 0.264E+01
   0.522E+02 -.786E+02 0.565E+01   -.532E+02 0.838E+02 -.824E+01   0.998E+00 -.521E+01 0.259E+01
   0.370E+02 0.811E+02 0.267E+01   -.410E+02 -.846E+02 -.529E+01   0.399E+01 0.351E+01 0.262E+01
   0.726E+02 0.111E+03 -.611E+02   -.720E+02 -.117E+03 0.667E+02   -.622E+00 0.573E+01 -.564E+01
   -.239E+02 0.492E+02 0.667E+00   0.292E+02 -.474E+02 -.735E+00   -.536E+01 -.179E+01 0.685E-01
   0.154E+02 0.487E+02 0.423E+02   -.166E+02 -.510E+02 -.471E+02   0.125E+01 0.224E+01 0.483E+01
   0.584E+02 -.496E+01 -.713E+01   -.617E+02 0.922E+01 0.807E+01   0.330E+01 -.427E+01 -.938E+00
   0.570E+01 0.596E+02 -.348E+02   -.637E+01 -.634E+02 0.388E+02   0.651E+00 0.372E+01 -.396E+01
   -.201E+03 0.325E+02 0.419E+01   0.203E+03 -.321E+02 -.482E+01   -.188E+01 -.421E+00 0.633E+00
   0.120E+03 0.148E+03 -.459E+00   -.120E+03 -.150E+03 -.117E+00   0.618E+00 0.183E+01 0.578E+00
   0.844E+02 -.190E+03 0.113E+02   -.857E+02 0.191E+03 -.119E+02   0.124E+01 -.135E+01 0.596E+00
   0.200E+03 -.151E+02 0.329E+01   -.202E+03 0.148E+02 -.384E+01   0.186E+01 0.373E+00 0.549E+00
   -.126E+03 -.169E+03 -.428E+01   0.127E+03 0.171E+03 0.372E+01   -.575E+00 -.170E+01 0.542E+00
   -.697E+02 0.175E+03 -.299E+02   0.711E+02 -.176E+03 0.293E+02   -.139E+01 0.157E+01 0.654E+00
   -.199E+03 -.153E+02 0.411E+01   0.201E+03 0.149E+02 -.350E+01   -.185E+01 0.392E+00 -.599E+00
   0.127E+03 -.171E+03 0.123E+02   -.127E+03 0.173E+03 -.117E+02   0.570E+00 -.176E+01 -.615E+00
   0.724E+02 0.174E+03 0.112E+02   -.738E+02 -.176E+03 -.105E+02   0.139E+01 0.151E+01 -.611E+00
   0.195E+03 0.345E+02 0.786E+01   -.197E+03 -.340E+02 -.721E+01   0.204E+01 -.490E+00 -.647E+00
   -.112E+03 0.158E+03 -.210E+02   0.112E+03 -.160E+03 0.215E+02   -.564E+00 0.179E+01 -.564E+00
   -.835E+02 -.194E+03 -.266E+01   0.848E+02 0.195E+03 0.329E+01   -.124E+01 -.131E+01 -.628E+00
   0.200E+03 -.176E+02 -.577E+01   -.202E+03 0.172E+02 0.643E+01   0.182E+01 0.394E+00 -.655E+00
   -.125E+03 -.170E+03 0.306E+01   0.126E+03 0.172E+03 -.247E+01   -.558E+00 -.172E+01 -.574E+00
   -.695E+02 0.175E+03 0.299E+02   0.709E+02 -.177E+03 -.292E+02   -.138E+01 0.155E+01 -.659E+00
   -.203E+03 0.306E+02 -.149E+01   0.205E+03 -.303E+02 0.211E+01   -.185E+01 -.372E+00 -.612E+00
   0.120E+03 0.150E+03 -.428E+00   -.121E+03 -.152E+03 0.107E+01   0.655E+00 0.196E+01 -.646E+00
   0.849E+02 -.191E+03 -.120E+02   -.862E+02 0.192E+03 0.126E+02   0.124E+01 -.136E+01 -.591E+00
   0.196E+03 0.321E+02 -.856E+01   -.198E+03 -.317E+02 0.806E+01   0.173E+01 -.379E+00 0.494E+00
   -.112E+03 0.159E+03 0.208E+02   0.112E+03 -.161E+03 -.214E+02   -.555E+00 0.177E+01 0.559E+00
   -.837E+02 -.195E+03 0.660E+00   0.850E+02 0.196E+03 -.127E+01   -.124E+01 -.135E+01 0.608E+00
   -.199E+03 -.157E+02 -.130E+01   0.201E+03 0.154E+02 0.667E+00   -.182E+01 0.390E+00 0.621E+00
   0.126E+03 -.172E+03 -.134E+02   -.127E+03 0.173E+03 0.127E+02   0.571E+00 -.178E+01 0.618E+00
   0.715E+02 0.175E+03 -.110E+02   -.729E+02 -.177E+03 0.104E+02   0.137E+01 0.154E+01 0.590E+00
   -.198E+02 0.202E+03 -.158E+03   0.198E+02 -.205E+03 0.163E+03   0.103E-01 0.314E+01 -.469E+01
   -.454E+01 0.831E+02 -.444E+02   0.453E+01 -.836E+02 0.452E+02   0.163E-01 0.501E+00 -.717E+00
   0.158E+03 -.125E+03 -.160E+03   -.161E+03 0.127E+03 0.165E+03   0.286E+01 -.177E+01 -.463E+01
   0.609E+02 -.515E+02 -.439E+02   -.614E+02 0.517E+02 0.447E+02   0.544E+00 -.206E+00 -.782E+00
   -.171E+03 -.995E+02 -.143E+03   0.174E+03 0.101E+03 0.148E+03   -.277E+01 -.164E+01 -.483E+01
   -.594E+02 -.397E+02 -.271E+02   0.599E+02 0.400E+02 0.278E+02   -.444E+00 -.218E+00 -.711E+00
   0.250E+01 -.195E+03 -.150E+03   -.249E+01 0.198E+03 0.155E+03   0.178E-02 -.337E+01 -.487E+01
   0.228E+01 -.685E+02 -.401E+02   -.230E+01 0.691E+02 0.409E+02   0.207E-01 -.564E+00 -.784E+00
   -.188E+03 0.713E+02 -.163E+03   0.191E+03 -.729E+02 0.168E+03   -.288E+01 0.159E+01 -.485E+01
   -.739E+02 0.251E+02 -.503E+02   0.744E+02 -.255E+02 0.512E+02   -.495E+00 0.429E+00 -.920E+00
   0.180E+03 0.618E+02 -.171E+03   -.182E+03 -.634E+02 0.175E+03   0.286E+01 0.162E+01 -.467E+01
   0.729E+02 0.195E+02 -.634E+02   -.734E+02 -.199E+02 0.642E+02   0.452E+00 0.373E+00 -.794E+00
   0.323E+01 -.196E+03 0.150E+03   -.326E+01 0.199E+03 -.155E+03   0.402E-01 -.332E+01 0.481E+01
   0.230E+01 -.692E+02 0.401E+02   -.230E+01 0.698E+02 -.408E+02   -.720E-02 -.512E+00 0.718E+00
   0.180E+03 0.615E+02 0.170E+03   -.183E+03 -.631E+02 -.175E+03   0.287E+01 0.159E+01 0.464E+01
   0.733E+02 0.199E+02 0.627E+02   -.738E+02 -.203E+02 -.635E+02   0.446E+00 0.369E+00 0.769E+00
   -.188E+03 0.707E+02 0.163E+03   0.191E+03 -.723E+02 -.168E+03   -.287E+01 0.157E+01 0.477E+01
   -.730E+02 0.241E+02 0.498E+02   0.735E+02 -.245E+02 -.506E+02   -.480E+00 0.391E+00 0.855E+00
   -.265E+02 0.201E+03 0.160E+03   0.266E+02 -.204E+03 -.165E+03   -.102E+00 0.324E+01 0.472E+01
   -.812E+01 0.820E+02 0.467E+02   0.803E+01 -.826E+02 -.475E+02   0.104E+00 0.547E+00 0.807E+00
   -.170E+03 -.102E+03 0.143E+03   0.173E+03 0.103E+03 -.148E+03   -.287E+01 -.158E+01 0.484E+01
   -.588E+02 -.410E+02 0.267E+02   0.593E+02 0.413E+02 -.274E+02   -.458E+00 -.230E+00 0.734E+00
   0.160E+03 -.125E+03 0.157E+03   -.163E+03 0.127E+03 -.162E+03   0.282E+01 -.157E+01 0.465E+01
   0.623E+02 -.508E+02 0.417E+02   -.629E+02 0.510E+02 -.425E+02   0.538E+00 -.168E+00 0.739E+00
   0.547E+02 0.153E+03 0.934E+00   -.537E+02 -.152E+03 -.939E+00   -.101E+01 -.378E+00 0.492E-02
   -.382E+03 0.283E+03 -.135E+03   0.423E+03 -.280E+03 0.128E+03   -.413E+02 -.333E+01 0.707E+01
   0.376E+03 0.897E+02 -.197E+03   -.395E+03 -.128E+03 0.193E+03   0.182E+02 0.383E+02 0.339E+01
   -.652E+02 -.461E+03 -.115E+03   0.414E+02 0.495E+03 0.106E+03   0.238E+02 -.338E+02 0.880E+01
   0.368E+03 -.279E+03 -.131E+03   -.409E+03 0.275E+03 0.124E+03   0.409E+02 0.385E+01 0.761E+01
   -.446E+03 -.194E+03 -.138E+03   0.464E+03 0.231E+03 0.131E+03   -.185E+02 -.363E+02 0.735E+01
   0.823E+02 0.347E+03 -.208E+03   -.578E+02 -.382E+03 0.204E+03   -.245E+02 0.354E+02 0.346E+01
   -.360E+03 -.274E+03 0.132E+03   0.401E+03 0.270E+03 -.124E+03   -.409E+02 0.412E+01 -.780E+01
   0.444E+03 -.206E+03 0.137E+03   -.463E+03 0.242E+03 -.129E+03   0.192E+02 -.361E+02 -.801E+01
   -.121E+03 0.369E+03 0.194E+03   0.973E+02 -.405E+03 -.190E+03   0.236E+02 0.359E+02 -.358E+01
   0.271E+03 0.277E+03 0.201E+03   -.314E+03 -.273E+03 -.199E+03   0.426E+02 -.435E+01 -.275E+01
   -.424E+03 0.172E+03 0.115E+03   0.441E+03 -.210E+03 -.106E+03   -.169E+02 0.374E+02 -.826E+01
   0.510E+02 -.483E+03 0.133E+03   -.285E+02 0.517E+03 -.126E+03   -.226E+02 -.339E+02 -.736E+01
   0.369E+03 -.285E+03 0.122E+03   -.409E+03 0.282E+03 -.114E+03   0.408E+02 0.320E+01 -.849E+01
   -.447E+03 -.195E+03 0.135E+03   0.466E+03 0.231E+03 -.127E+03   -.187E+02 -.361E+02 -.778E+01
   0.846E+02 0.347E+03 0.208E+03   -.603E+02 -.382E+03 -.205E+03   -.243E+02 0.355E+02 -.342E+01
   -.393E+03 0.304E+03 0.118E+03   0.434E+03 -.304E+03 -.109E+03   -.411E+02 -.182E+00 -.862E+01
   0.400E+03 0.878E+02 0.179E+03   -.420E+03 -.126E+03 -.175E+03   0.202E+02 0.383E+02 -.481E+01
   -.639E+02 -.463E+03 0.118E+03   0.407E+02 0.496E+03 -.110E+03   0.233E+02 -.336E+02 -.822E+01
   0.276E+03 0.307E+03 -.173E+03   -.317E+03 -.305E+03 0.166E+03   0.411E+02 -.226E+01 0.647E+01
   -.426E+03 0.175E+03 -.117E+03   0.443E+03 -.212E+03 0.110E+03   -.171E+02 0.369E+02 0.769E+01
   0.508E+02 -.490E+03 -.130E+03   -.286E+02 0.525E+03 0.122E+03   -.222E+02 -.348E+02 0.794E+01
   -.360E+03 -.278E+03 -.125E+03   0.401E+03 0.274E+03 0.116E+03   -.406E+02 0.347E+01 0.853E+01
   0.445E+03 -.204E+03 -.137E+03   -.465E+03 0.240E+03 0.130E+03   0.195E+02 -.359E+02 0.798E+01
   -.125E+03 0.372E+03 -.189E+03   0.102E+03 -.408E+03 0.185E+03   0.231E+02 0.361E+02 0.399E+01
   -.211E+02 -.173E+02 0.219E+01   0.174E+02 0.156E+02 -.239E+01   0.370E+01 0.175E+01 0.205E+00
   -.742E+01 -.126E+02 0.724E+00   0.743E+01 0.551E+01 -.787E+00   -.296E-01 0.710E+01 0.635E-01
   0.586E+03 0.299E+03 0.378E+02   -.607E+03 -.281E+03 -.657E+02   0.209E+02 -.179E+02 0.280E+02
   -.570E+02 0.689E+03 0.289E+01   0.578E+02 -.713E+03 -.297E+01   -.797E+00 0.243E+02 0.862E-01
 -----------------------------------------------------------------------------------------------
   -.366E+02 -.479E+02 -.236E+02   0.355E-13 -.455E-12 0.188E-12   0.366E+02 0.479E+02 0.236E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.72270      3.25291      4.34372        -0.003915      0.002281      0.000373
      5.46881      3.14954      4.32164        -0.001825      0.005534      0.000323
      7.21143      5.89696      4.31913        -0.005299      0.008465     -0.000597
     -1.45744      9.11029     13.01363         0.002945      0.004312      0.000163
      1.60092      9.11403     13.00695        -0.011573     -0.002632     -0.000122
      0.09272      6.17467     13.00145        -0.010650     -0.006720     -0.000093
      9.28140      0.68475      7.58977         0.006106     -0.005287     -0.000505
      3.14195      3.99665      7.59151         0.000335      0.000431      0.003811
      9.18605      7.70898      7.64219         0.007637      0.006534      0.000565
     -2.08899     11.73608     16.29974        -0.002448      0.009163      0.001494
      4.12829      8.36407     16.30123        -0.004384      0.002639     -0.006575
     -1.87056      4.62142     16.25802        -0.002195     -0.010022      0.003644
      2.17256     11.73113      9.71221         0.003497      0.005156     -0.003338
     -3.98243      8.37601      9.75163        -0.002717     -0.000931      0.000298
      1.96467      4.67271      9.70041        -0.003278     -0.000361      0.004536
      5.04693      0.73236      1.06985         0.000523     -0.003623     -0.000321
     11.29291      3.97928      1.02898         0.008860     -0.004211     -0.000784
      5.28173      7.69922      1.07254        -0.001732      0.002811     -0.005498
     -2.12321     11.74377      9.75452        -0.003183      0.008579     -0.000476
      4.14082      8.38020      9.72299        -0.003666      0.001741      0.006374
     -1.87336      4.63288      9.75547        -0.002740     -0.009518     -0.004369
      9.34422      0.72726      1.04378         0.007980     -0.004230     -0.001116
      3.09508      4.00046      1.07615        -0.000067      0.001870     -0.002632
      9.18895      7.72516      1.02786         0.008256      0.005422     -0.000394
      4.98448      0.70331      7.63974        -0.001570     -0.004801      0.000871
     11.29662      3.96747      7.64123         0.007885     -0.003207      0.000248
      5.31742      7.70191      7.61807        -0.000392      0.000653      0.005974
      2.20779     11.74285     16.26782         0.004802      0.006194      0.002277
     -3.97236      8.36939     16.26364        -0.002323     -0.001534     -0.000179
      1.94232      4.66152     16.29752        -0.003258      0.000133     -0.004004
      3.99625      1.56713      4.99925        -0.008983      0.005306      0.003295
     -1.95104      3.59921     13.01822        -0.013547     -0.005276     -0.000081
     11.10989      2.80397     12.06413        -0.016215     -0.001291     -0.000133
     10.69931      4.10755     13.21906        -0.011627     -0.000464      0.000634
     11.22916      2.50949     13.82534        -0.016796     -0.002628     -0.000470
      8.35149      0.38506      8.07050         0.004877     -0.002556     -0.000129
      3.35505      4.95337      8.06709         0.000808     -0.000986      0.004888
      9.91224      7.04509      8.10993         0.003277     -0.001369     -0.002404
     -1.15187     12.04231     16.76302         0.001519      0.005689      0.000723
      3.90866      7.40522     16.76887        -0.000098      0.002011     -0.004296
     -2.59097      5.28797     16.73087         0.001453     -0.004385     -0.004362
      1.23433     12.03325      9.24855         0.001255     -0.000514      0.004033
     -3.78750      7.41293      9.28177        -0.001009     -0.002266     -0.000908
      2.70115      5.32868      9.23774        -0.000846     -0.002091      0.003596
      5.97798      0.42682      0.59336         0.004370      0.000957      0.002440
     11.10273      4.94396      0.56039         0.004217     -0.004940     -0.000936
      4.54619      7.04732      0.60298         0.000216      0.001377     -0.005256
     -1.19282     12.04076      9.27217         0.000209      0.004501     -0.000811
      3.92849      7.42129      9.25208         0.000364      0.001078      0.004454
     -2.59490      5.29806      9.28233         0.001286     -0.003449      0.003719
      8.40761      0.42444      0.57796         0.006374     -0.001157     -0.000828
      3.31248      4.95803      0.60373         0.000278      0.000187     -0.004251
      9.91428      7.05968      0.56110         0.003571     -0.002258      0.001939
      5.92477      0.39483      8.09457         0.002550     -0.000210     -0.002433
     11.10405      4.93161      8.11000         0.003850     -0.003879      0.000370
      4.58147      7.04573      8.08106         0.001088     -0.000073      0.005854
      1.27649     12.04474     16.74528         0.002512      0.000903     -0.005158
     -3.77986      7.40531     16.73234        -0.000894     -0.003091      0.000507
      2.67520      5.31523     16.76897        -0.001000     -0.001339     -0.003288
      7.14771      1.57944      6.22705        -0.001230     -0.002774      0.000415
      7.13339      0.76214      7.48268         0.004702     -0.002170      0.000511
      5.03825      5.40484      6.23718        -0.004296      0.002993      0.004270
      4.30287      5.80778      7.48066        -0.000535      0.000766      0.005528
      9.46405      5.40483      6.25941         0.005803      0.002351     -0.000126
     10.17928      5.80350      7.51217         0.005087     -0.002932      0.000962
      0.05485     10.83796     14.91552         0.016197     -0.007463      0.002402
      0.05903     11.66539     16.15949        -0.002566      0.002628     -0.002650
      2.26814      6.97562     14.91320        -0.004335      0.000843      0.002208
      2.96808      6.55225     16.17006        -0.001241      0.000350      0.000240
     -2.12868      6.95607     14.89475         0.016707     -0.009016      0.004204
     -2.85112      6.53413     16.13985        -0.001149     -0.000721     -0.001361
      0.03851     10.83800     11.10415         0.016089     -0.008161     -0.002859
      0.02603     11.66106      9.85674        -0.003523      0.001606      0.002106
     -2.13368      6.96540     11.11872         0.016864     -0.008694     -0.004654
     -2.85734      6.54342      9.87409        -0.001108      0.000119      0.000902
      2.27483      6.98340     11.09592        -0.004348      0.000856     -0.002557
      2.98528      6.56488      9.84199        -0.001152     -0.000215     -0.000259
      7.21993      1.62105      2.43364         0.001570     -0.003145      0.000478
      7.19727      0.80206      1.17990         0.006631     -0.001263     -0.000508
      9.46131      5.41503      2.40780         0.005256      0.001922     -0.001051
     10.17834      5.81680      1.15752         0.005287     -0.003930     -0.001808
      4.98079      5.39913      2.44638        -0.005716      0.004455     -0.003388
      4.25642      5.81023      1.19961        -0.001416      0.002175     -0.004873
     11.36264      3.25462     13.03165        -0.014420     -0.002470      0.000001
      8.29331      1.90558      5.76526        -0.007370      0.000450     -0.006855
      4.78565      4.23676      5.78605        -0.003796      0.004889      0.001677
      8.61997      6.22581      5.76649         0.007612     -0.000664     -0.006457
     -1.08182     10.49209     14.43852         0.000326     -0.012250      0.008352
      2.57356      8.12140     14.42472        -0.007835      0.002943      0.002595
     -1.24561      6.15101     14.45171        -0.000812     -0.007750      0.003982
      1.17558     10.49613     11.57794         0.005371      0.007497      0.000463
     -2.45229      8.10321     11.61397         0.011535      0.007073     -0.011714
      1.41043      6.16346     11.55005        -0.003081     -0.000087     -0.004417
      6.08477      2.00217      2.87240         0.007297      0.003217      0.005773
      9.72848      4.26454      2.90021         0.001914      0.007428      0.007977
      5.83323      6.22877      2.92421        -0.006590      0.006131     -0.004084
     -1.09341     10.50691     11.60273         0.000347     -0.012827     -0.007434
      2.58361      8.12395     11.59373        -0.008142      0.003525     -0.004181
     -1.25279      6.15698     11.56005        -0.000521     -0.007358     -0.005086
      8.36543      1.87814      2.94533        -0.004081     -0.003569      0.009172
      4.69206      4.24867      2.91522        -0.004400      0.006037     -0.001190
      8.61152      6.23709      2.89709         0.005328     -0.001473      0.002961
      6.01147      1.89251      5.73109         0.003424      0.001230     -0.004833
      9.73278      4.25004      5.76995         0.002246      0.007358     -0.008157
      5.86344      6.24960      5.74573        -0.002910      0.002814      0.006282
      1.18661     10.50684     14.41947         0.005368      0.006884     -0.001172
     -2.45227      8.09271     14.39934         0.010628      0.005947      0.010214
      1.41267      6.15363     14.44576        -0.003234     -0.000135      0.004398
      7.10883      4.07353      4.32429        -0.005151      0.009439     -0.001181
      0.06903      8.15933     13.00591        -0.016866      0.000330      0.000337
      3.90901      2.25922      4.31021        -0.005823      0.006858      0.004355
      0.11395      4.52945     12.99534         0.001389     -0.004673     -0.000567
 -----------------------------------------------------------------------------------
    total drift:                                0.001095     -0.002218      0.001177


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -797.28088769 eV

  energy  without entropy=     -797.28088769  energy(sigma->0) =     -797.28088769
 


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


    POTLOK:  cpu time    0.4943: real time    0.4957


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


 stress matrix after NEB project (eV)
     -3.56016      0.65764      0.04562
      0.65764     -2.45937     -0.13414
      0.04562     -0.13414     -8.37550
  FORCES: max atom, RMS     0.019536    0.008824
  FORCE total and by dimension    0.093387    0.016866
  Stress total and by dimension    9.475096    8.375504
 writing wavefunctions
     LOOP+:  cpu time  126.2234: real time  127.1576
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.364   0.520   5.957   6.841
  2        0.405   0.666   6.203   7.274
  3        0.357   0.505   5.967   6.830
  4        0.372   0.533   5.956   6.860
  5        0.367   0.524   5.956   6.846
  6        0.424   0.687   6.263   7.374
  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        0.640   0.047   0.000   0.687
 13        0.641   0.047   0.000   0.688
 14        0.642   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        0.641   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        0.642   0.047   0.000   0.689
 30        0.640   0.047   0.000   0.687
 31        0.621   0.116   0.000   0.737
 32        0.632   0.046   0.000   0.678
 33        0.641   0.043   0.000   0.684
 34        0.641   0.043   0.000   0.685
 35        0.641   0.043   0.000   0.684
 36        0.872   1.769   0.000   2.641
 37        0.871   1.767   0.000   2.638
 38        0.871   1.768   0.000   2.639
 39        0.871   1.767   0.000   2.638
 40        0.871   1.768   0.000   2.639
 41        0.871   1.768   0.000   2.639
 42        0.872   1.769   0.000   2.641
 43        0.871   1.768   0.000   2.639
 44        0.871   1.767   0.000   2.637
 45        0.871   1.768   0.000   2.639
 46        0.871   1.767   0.000   2.638
 47        0.871   1.769   0.000   2.640
 48        0.871   1.768   0.000   2.639
 49        0.871   1.768   0.000   2.639
 50        0.871   1.768   0.000   2.639
 51        0.871   1.769   0.000   2.641
 52        0.871   1.767   0.000   2.638
 53        0.871   1.768   0.000   2.639
 54        0.871   1.769   0.000   2.639
 55        0.871   1.767   0.000   2.638
 56        0.871   1.768   0.000   2.639
 57        0.871   1.769   0.000   2.640
 58        0.871   1.768   0.000   2.639
 59        0.871   1.766   0.000   2.637
 60        0.861   1.696   0.000   2.557
 61        0.866   1.766   0.000   2.633
 62        0.861   1.695   0.000   2.556
 63        0.866   1.765   0.000   2.631
 64        0.862   1.690   0.000   2.551
 65        0.866   1.768   0.000   2.634
 66        0.862   1.690   0.000   2.552
 67        0.866   1.770   0.000   2.637
 68        0.861   1.693   0.000   2.555
 69        0.865   1.765   0.000   2.631
 70        0.861   1.694   0.000   2.555
 71        0.866   1.765   0.000   2.631
 72        0.862   1.691   0.000   2.553
 73        0.867   1.770   0.000   2.637
 74        0.861   1.694   0.000   2.555
 75        0.866   1.765   0.000   2.631
 76        0.861   1.693   0.000   2.554
 77        0.865   1.764   0.000   2.630
 78        0.862   1.696   0.000   2.558
 79        0.867   1.766   0.000   2.633
 80        0.862   1.690   0.000   2.551
 81        0.866   1.769   0.000   2.635
 82        0.861   1.696   0.000   2.557
 83        0.866   1.765   0.000   2.632
 84        0.841   1.806   0.000   2.647
 85        1.572   3.571   0.000   5.142
 86        1.575   3.551   0.000   5.126
 87        1.572   3.564   0.000   5.136
 88        1.572   3.564   0.000   5.136
 89        1.571   3.566   0.000   5.138
 90        1.575   3.549   0.000   5.124
 91        1.572   3.564   0.000   5.136
 92        1.572   3.569   0.000   5.141
 93        1.576   3.548   0.000   5.124
 94        1.576   3.553   0.000   5.129
 95        1.572   3.564   0.000   5.136
 96        1.571   3.569   0.000   5.140
 97        1.572   3.564   0.000   5.136
 98        1.571   3.567   0.000   5.138
 99        1.575   3.549   0.000   5.125
100        1.572   3.568   0.000   5.140
101        1.576   3.547   0.000   5.124
102        1.571   3.565   0.000   5.137
103        1.573   3.556   0.000   5.129
104        1.571   3.564   0.000   5.136
105        1.572   3.569   0.000   5.140
106        1.572   3.565   0.000   5.136
107        1.572   3.569   0.000   5.141
108        1.576   3.548   0.000   5.124
109        1.576   3.446   0.000   5.022
110        1.578   3.442   0.000   5.020
111        1.582   3.458   0.000   5.040
112        1.608   3.243   0.000   4.851
------------------------------------------------
tot      107.417 189.666  36.302 333.385
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.014  -0.038  -3.705  -3.757
  2        0.003   0.003   0.958   0.965
  3        0.015   0.034   3.654   3.703
  4       -0.013  -0.037  -3.702  -3.751
  5        0.013   0.037   3.694   3.743
  6        0.002   0.004   1.235   1.241
  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   0.000   0.000   0.000
 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   0.001   0.000   0.001
 38       -0.000  -0.000   0.000  -0.000
 39        0.000  -0.000   0.000  -0.000
 40        0.000  -0.001   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  -0.002
 44        0.000   0.000   0.000   0.001
 45       -0.000  -0.000   0.000  -0.000
 46        0.000  -0.000   0.000  -0.000
 47        0.000  -0.001   0.000  -0.001
 48       -0.000  -0.000   0.000  -0.000
 49        0.000  -0.001   0.000  -0.001
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.001   0.000  -0.002
 52        0.000   0.001   0.000   0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000  -0.001   0.000  -0.001
 57       -0.000  -0.000   0.000  -0.000
 58       -0.000  -0.002   0.000  -0.002
 59        0.000   0.000   0.000   0.001
 60       -0.000  -0.003   0.000  -0.003
 61       -0.001  -0.005   0.000  -0.006
 62       -0.000  -0.004   0.000  -0.004
 63        0.001   0.002   0.000   0.003
 64       -0.000  -0.001   0.000  -0.001
 65       -0.000  -0.001   0.000  -0.001
 66       -0.000  -0.001   0.000  -0.001
 67       -0.000  -0.001   0.000  -0.001
 68       -0.000  -0.005   0.000  -0.005
 69        0.001   0.002   0.000   0.002
 70       -0.000  -0.004   0.000  -0.005
 71       -0.001  -0.005   0.000  -0.006
 72       -0.000  -0.001   0.000  -0.001
 73       -0.000  -0.001   0.000  -0.001
 74       -0.000  -0.004   0.000  -0.004
 75       -0.001  -0.005   0.000  -0.006
 76       -0.000  -0.005   0.000  -0.005
 77        0.001   0.002   0.000   0.003
 78       -0.000  -0.003   0.000  -0.004
 79       -0.001  -0.005   0.000  -0.006
 80        0.000   0.000   0.000   0.001
 81       -0.000  -0.001   0.000  -0.001
 82        0.000  -0.004   0.000  -0.003
 83        0.001   0.002   0.000   0.002
 84        0.001   0.004   0.000   0.005
 85       -0.007  -0.078   0.000  -0.085
 86        0.000   0.007   0.000   0.007
 87        0.006   0.054   0.000   0.060
 88       -0.006  -0.067   0.000  -0.072
 89        0.007   0.087   0.000   0.093
 90       -0.000  -0.017   0.000  -0.017
 91        0.006   0.062   0.000   0.068
 92       -0.007  -0.084   0.000  -0.091
 93        0.001   0.003   0.000   0.004
 94       -0.000  -0.010   0.000  -0.011
 95       -0.006  -0.066   0.000  -0.071
 96        0.007   0.080   0.000   0.086
 97       -0.006  -0.066   0.000  -0.072
 98        0.007   0.085   0.000   0.092
 99       -0.000  -0.017   0.000  -0.017
100       -0.006  -0.081   0.000  -0.087
101        0.000  -0.000   0.000   0.000
102        0.006   0.060   0.000   0.066
103       -0.000  -0.022   0.000  -0.022
104       -0.006  -0.068   0.000  -0.074
105        0.006   0.078   0.000   0.085
106        0.006   0.064   0.000   0.070
107       -0.007  -0.085   0.000  -0.092
108        0.001   0.003   0.000   0.004
109       -0.001  -0.018   0.000  -0.019
110       -0.001  -0.012   0.000  -0.013
111        0.002   0.147   0.000   0.149
112        0.007   0.632   0.000   0.640
------------------------------------------------
tot        0.010   0.626   2.133   2.769
 

 total amount of memory used by VASP on root node   196375. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      34037. kBytes
   fftplans  :      10677. kBytes
   grid      :      30865. kBytes
   one-center:        373. kBytes
   wavefun   :      90423. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      216.600
                            User time (sec):      213.911
                          System time (sec):        2.690
                         Elapsed time (sec):      220.129
  
                   Maximum memory used (kb):      397868.
                   Average memory used (kb):           0.
  
                          Minor page faults:        99350
                          Major page faults:            8
                 Voluntary context switches:         7235
