 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.10  15:21:09
 running on   60 total cores
 distrk:  each k-point on   60 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Sc_sv 07Sep2000               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Sc_sv 07Sep2000               
   VRHFIN =Sc: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1273.2868 eV,   93.5839 Ry                                         
                                                                                
   TITEL  = PAW_PBE Sc_sv 07Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   44.956; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.700; RWIGS  =    1.429    wigner-seitz radius (au A)           
   ENMAX  =  222.660; ENMIN  =  166.995 eV                                      
   RCLOC  =    1.805    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  443.063                                                            
   RMAX   =    2.551    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.650    radius for radial grids                                 
   RDEPT  =    2.038    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4394.2533   2.0000                                         
     2  0  0.50      -471.0040   2.0000                                         
     2  1  1.50      -384.9788   6.0000                                         
     3  0  0.50       -52.1410   2.0000                                         
     4  0  0.50        -3.5584   1.0000                                         
     3  1  1.50       -30.8841   6.0000                                         
     3  2  2.50        -1.3655   2.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -52.1409870     23  1.800                                             
     0     -3.5583698     23  2.500                                             
     1    -30.8840697     23  2.300                                             
     1      4.0817478     23  2.300                                             
     2     -1.3655397     23  2.500                                             
     2      0.3564476     23  2.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Sc_sv 07Sep2000               :
 energy of atom  1       EATOM=-1273.2868
 kinetic energy error for atom=    0.0025 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Sc  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.489  0.259  0.750- 105 1.91  96 2.09  81 2.09  91 2.13 100 2.13   3 3.31
   2  0.240  0.523  0.750- 107 1.90  97 2.14  90 2.15  82 2.15  99 2.15 105 2.28
   3  0.255  0.259  0.750- 105 1.91 101 2.09  92 2.09  83 2.12  98 2.12   1 3.31
   4  0.513  0.747  0.250- 106 1.91 103 2.09  88 2.10  84 2.13  93 2.13   5 3.31
   5  0.746  0.514  0.250- 106 1.91  85 2.09  94 2.09  87 2.12 102 2.12   4 3.31
   6  0.761  0.764  0.251- 108 1.90  95 2.14  89 2.15  86 2.15 104 2.15 106 2.28
   7  0.632  0.321  0.558-  33 1.09
   8  0.051  0.621  0.561-  34 1.09
   9  0.323  0.049  0.564-  35 1.09
  10  0.375  0.674  0.061-  36 1.09
  11  0.951  0.370  0.061-  37 1.09
  12  0.674  0.949  0.060-  38 1.09
  13  0.678  0.374  0.436-  39 1.09
  14  0.370  0.950  0.443-  40 1.09
  15  0.947  0.674  0.442-  41 1.09
  16  0.327  0.620  0.940-  42 1.09
  17  0.626  0.050  0.939-  43 1.09
  18  0.051  0.320  0.940-  44 1.09
  19  0.372  0.673  0.439-  45 1.09
  20  0.950  0.369  0.439-  46 1.09
  21  0.672  0.951  0.439-  47 1.09
  22  0.629  0.319  0.943-  48 1.09
  23  0.047  0.626  0.938-  49 1.09
  24  0.323  0.049  0.937-  50 1.09
  25  0.326  0.618  0.560-  51 1.09
  26  0.625  0.050  0.560-  52 1.09
  27  0.053  0.317  0.559-  53 1.09
  28  0.677  0.372  0.064-  54 1.09
  29  0.372  0.948  0.058-  55 1.09
  30  0.946  0.676  0.059-  56 1.09
  31  0.172  0.737  0.723- 107 0.97
  32  0.908  0.831  0.227- 108 0.97
  33  0.576  0.397  0.531-   7 1.09  39 1.39  58 1.40
  34  0.028  0.567  0.534-   8 1.09  41 1.39  60 1.40
  35  0.399  0.027  0.536-   9 1.09  40 1.39  62 1.40
  36  0.429  0.596  0.035-  10 1.09  42 1.39  64 1.40
  37  0.972  0.425  0.034-  11 1.09  44 1.39  66 1.40
  38  0.598  0.971  0.032-  12 1.09  43 1.39  68 1.40
  39  0.601  0.427  0.464-  13 1.09  33 1.39  70 1.40
  40  0.425  0.972  0.469-  14 1.09  35 1.39  72 1.40
  41  0.971  0.596  0.468-  15 1.09  34 1.39  74 1.40
  42  0.403  0.567  0.968-  16 1.09  36 1.39  76 1.40
  43  0.571  0.027  0.966-  17 1.09  38 1.39  78 1.40
  44  0.028  0.398  0.967-  18 1.09  37 1.39  80 1.40
  45  0.428  0.596  0.465-  19 1.09  51 1.39  70 1.40
  46  0.972  0.424  0.467-  20 1.09  53 1.39  74 1.40
  47  0.596  0.973  0.467-  21 1.09  52 1.39  72 1.40
  48  0.574  0.396  0.970-  22 1.09  54 1.39  76 1.40
  49  0.025  0.571  0.966-  23 1.09  56 1.39  80 1.40
  50  0.400  0.026  0.965-  24 1.09  55 1.39  78 1.40
  51  0.403  0.566  0.532-  25 1.09  45 1.39  58 1.40
  52  0.570  0.027  0.534-  26 1.09  47 1.39  62 1.40
  53  0.029  0.395  0.533-  27 1.09  46 1.39  60 1.40
  54  0.600  0.426  0.037-  28 1.09  48 1.39  64 1.40
  55  0.427  0.971  0.032-  29 1.09  50 1.39  68 1.40
  56  0.970  0.598  0.033-  30 1.09  49 1.39  66 1.40
  57  0.448  0.436  0.638-  99 1.27  81 1.29  58 1.49
  58  0.477  0.467  0.566-  33 1.40  51 1.40  57 1.49
  59  0.120  0.436  0.638-  82 1.27 101 1.29  60 1.49
  60  0.058  0.466  0.567-  53 1.40  34 1.40  59 1.49
  61  0.442  0.116  0.641- 100 1.28  83 1.28  62 1.49
  62  0.472  0.054  0.570-  35 1.40  52 1.40  61 1.49
  63  0.558  0.558  0.140- 102 1.28  84 1.28  64 1.49
  64  0.528  0.526  0.070-  54 1.40  36 1.40  63 1.49
  65  0.883  0.556  0.139- 104 1.27  85 1.29  66 1.49
  66  0.943  0.526  0.067-  37 1.40  56 1.40  65 1.49
  67  0.556  0.883  0.138-  86 1.27 103 1.29  68 1.49
  68  0.526  0.943  0.066-  55 1.40  38 1.40  67 1.49
  69  0.557  0.559  0.360-  87 1.28  93 1.28  70 1.49
  70  0.528  0.526  0.431-  45 1.40  39 1.40  69 1.49
  71  0.553  0.885  0.362-  95 1.27  88 1.29  72 1.49
  72  0.523  0.945  0.434-  40 1.40  47 1.40  71 1.49
  73  0.881  0.556  0.363-  89 1.27  94 1.29  74 1.49
  74  0.943  0.524  0.434-  46 1.40  41 1.40  73 1.49
  75  0.446  0.436  0.863-  90 1.27  96 1.29  76 1.49
  76  0.476  0.467  0.935-  48 1.40  42 1.40  75 1.49
  77  0.441  0.117  0.861-  91 1.28  98 1.28  78 1.49
  78  0.472  0.055  0.931-  50 1.40  43 1.40  77 1.49
  79  0.116  0.440  0.861-  97 1.27  92 1.29  80 1.49
  80  0.054  0.470  0.932-  44 1.40  49 1.40  79 1.49
  81  0.517  0.344  0.666-  57 1.29   1 2.09
  82  0.147  0.501  0.665-  59 1.27   2 2.15
  83  0.350  0.141  0.670-  61 1.28   3 2.12
  84  0.492  0.651  0.168-  63 1.28   4 2.13
  85  0.860  0.487  0.168-  65 1.29   5 2.09
  86  0.648  0.857  0.165-  67 1.27   6 2.15
  87  0.650  0.493  0.331-  69 1.28   5 2.12
  88  0.484  0.861  0.334-  71 1.29   4 2.10
  89  0.852  0.650  0.337-  73 1.27   6 2.15
  90  0.354  0.501  0.836-  75 1.27   2 2.15
  91  0.508  0.143  0.832-  77 1.28   1 2.13
  92  0.140  0.347  0.833-  79 1.29   3 2.09
  93  0.491  0.652  0.332-  69 1.28   4 2.13
  94  0.858  0.487  0.333-  73 1.29   5 2.09
  95  0.643  0.862  0.333-  71 1.27   6 2.14
  96  0.516  0.345  0.833-  75 1.29   1 2.09
  97  0.141  0.506  0.833-  79 1.27   2 2.14
  98  0.349  0.144  0.833-  77 1.28   3 2.12
  99  0.357  0.502  0.667-  57 1.27   2 2.15
 100  0.509  0.141  0.669-  61 1.28   1 2.13
 101  0.143  0.344  0.667-  59 1.29   3 2.09
 102  0.651  0.493  0.169-  63 1.28   5 2.12
 103  0.487  0.861  0.167-  67 1.29   4 2.09
 104  0.858  0.647  0.167-  65 1.27   6 2.15
 105  0.333  0.337  0.750-   1 1.91   3 1.91   2 2.28
 106  0.668  0.670  0.250-   4 1.91   5 1.91   6 2.28
 107  0.170  0.677  0.747-  31 0.97   2 1.90
 108  0.844  0.836  0.249-  32 0.97   6 1.90
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000 -0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035107 -0.020435  0.000060      1.000000
 -0.035258 -0.020413 -0.000017      1.000000
 -0.000151 -0.040848  0.000044      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    282
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  23106
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  140
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  280
   support grid    NGXF=   216 NGYF=  216 NGZF=  280
   ions per type =               6  26  48  28
 NGX,Y,Z   is equivalent  to a cutoff of  12.67, 12.70, 12.86 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.33, 25.41, 25.72 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   105 NGY =  105 NGZ =  135
 SYSTEM =  unknown system                          
 POSCAR =  Sc  H  C  O                             

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  26.35 26.28 33.65*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.459E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  44.96  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     452.0000    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.               =      29.15       196.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.857221  1.619912  9.997933  0.734827
  Thomas-Fermi vector in A             =   1.974241
 
 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
 non-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           56
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     3148.36
      direct lattice vectors                 reciprocal lattice vectors
     7.102004963-12.266558217 -0.004397008     0.070214031 -0.040870481  0.000120857
    -7.109659591-12.214115518  0.008988756    -0.070515421 -0.040826506 -0.000033638
     0.019863003 -0.019395347-18.098663806    -0.000052080 -0.000010347 -0.055252744

  length of vectors
    14.174164678 14.132655737 18.098685098     0.081242975  0.081481466  0.055252769


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3148.36
      direct lattice vectors                 reciprocal lattice vectors
     7.102004963-12.266558217 -0.004397008     0.070214031 -0.040870481  0.000120857
    -7.109659591-12.214115518  0.008988756    -0.070515421 -0.040826506 -0.000033638
     0.019863003 -0.019395347-18.098663806    -0.000052080 -0.000010347 -0.055252744

  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
   0.03510702 -0.02043524  0.00006043       0.250
  -0.03525771 -0.02041325 -0.00001682       0.250
  -0.00015069 -0.04084849  0.00004361       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) 
   0.48855502  0.25875081  0.75013812
   0.24012442  0.52258554  0.75016044
   0.25453094  0.25933816  0.75044335
   0.51276458  0.74704590  0.24998256
   0.74591475  0.51421425  0.25011583
   0.76060900  0.76368989  0.25103401
   0.63216135  0.32063247  0.55755345
   0.05137326  0.62128764  0.56137010
   0.32259361  0.04927774  0.56419107
   0.37450026  0.67414632  0.06082510
   0.95086876  0.37017748  0.06148280
   0.67413645  0.94928110  0.06016846
   0.67834225  0.37441542  0.43629480
   0.36962474  0.95013683  0.44266336
   0.94744683  0.67401721  0.44156645
   0.32696382  0.62036157  0.93998700
   0.62571683  0.05011916  0.93924112
   0.05130094  0.31974929  0.94039421
   0.37217415  0.67253329  0.43901079
   0.94957374  0.36914067  0.43936243
   0.67193746  0.95131196  0.43855484
   0.62947288  0.31878838  0.94332973
   0.04660755  0.62591814  0.93781848
   0.32331703  0.04880932  0.93734473
   0.32610049  0.61841326  0.56035987
   0.62531844  0.04992046  0.56047780
   0.05314495  0.31662661  0.55891377
   0.67700917  0.37216072  0.06411901
   0.37198105  0.94789559  0.05808466
   0.94617249  0.67621360  0.05924349
   0.17224751  0.73686568  0.72302554
   0.90753687  0.83132791  0.22690803
   0.57586492  0.39732471  0.53103254
   0.02844360  0.56701919  0.53399698
   0.39906113  0.02687872  0.53639854
   0.42945724  0.59635042  0.03479219
   0.97240866  0.42535579  0.03391674
   0.59780915  0.97139653  0.03247660
   0.60130401  0.42694972  0.46383224
   0.42492874  0.97237171  0.46900435
   0.97119319  0.59607244  0.46787198
   0.40316377  0.56687484  0.96793017
   0.57100695  0.02697795  0.96560619
   0.02769323  0.39761428  0.96685880
   0.42825532  0.59550580  0.46529567
   0.97238948  0.42358602  0.46656936
   0.59598453  0.97297316  0.46684138
   0.57425913  0.39623995  0.96964101
   0.02506978  0.57080137  0.96550059
   0.40003553  0.02619034  0.96461245
   0.40283251  0.56585057  0.53246997
   0.57017286  0.02730273  0.53429239
   0.02949555  0.39464896  0.53276075
   0.60048310  0.42566321  0.03657871
   0.42687860  0.97061042  0.03150164
   0.96986215  0.59842295  0.03260598
   0.44799329  0.43583684  0.63792211
   0.47660177  0.46675607  0.56580862
   0.11966205  0.43561815  0.63768186
   0.05772479  0.46624753  0.56685606
   0.44236015  0.11552904  0.64079501
   0.47162652  0.05448449  0.56951751
   0.55837440  0.55847272  0.14011834
   0.52830059  0.52588099  0.06954514
   0.88328723  0.55606324  0.13895747
   0.94340452  0.52576624  0.06722915
   0.55596731  0.88279394  0.13753339
   0.52584041  0.94305486  0.06584048
   0.55733866  0.55897738  0.35981297
   0.52774640  0.52621793  0.43059198
   0.55263020  0.88544609  0.36187142
   0.52347644  0.94520976  0.43384056
   0.88051142  0.55638671  0.36317209
   0.94289924  0.52441355  0.43381036
   0.44604983  0.43603672  0.86314041
   0.47554716  0.46676897  0.93491182
   0.44125697  0.11726526  0.86073945
   0.47187410  0.05475517  0.93130120
   0.11564831  0.43972261  0.86105992
   0.05434905  0.47012177  0.93231506
   0.51701500  0.34372218  0.66629318
   0.14672598  0.50116433  0.66501316
   0.35046003  0.14105804  0.66987525
   0.49170354  0.65123349  0.16802355
   0.85951567  0.48719693  0.16763779
   0.64786551  0.85650195  0.16479229
   0.64960845  0.49339207  0.33113155
   0.48439242  0.86072859  0.33377917
   0.85224890  0.64963252  0.33681227
   0.35405682  0.50073785  0.83584481
   0.50807418  0.14306434  0.83237040
   0.14024669  0.34689018  0.83262398
   0.49050420  0.65150625  0.33199465
   0.85839626  0.48707732  0.33325520
   0.64319273  0.86150674  0.33286467
   0.51584396  0.34511922  0.83339766
   0.14117156  0.50601352  0.83284257
   0.34862833  0.14385232  0.83274988
   0.35732885  0.50156493  0.66680267
   0.50937632  0.14129856  0.66865380
   0.14265236  0.34356517  0.66675038
   0.65051185  0.49279117  0.16861075
   0.48666296  0.86050015  0.16716400
   0.85824637  0.64744229  0.16736130
   0.33326790  0.33683123  0.74989085
   0.66795361  0.67015502  0.24992270
   0.17018056  0.67700347  0.74717213
   0.84360355  0.83564733  0.24928205
 
 position of ions in cartesian coordinates  (Angst):
   1.64499000 -9.16785000-13.57632000
  -1.99514000 -9.34297000-13.57326000
  -0.02122000 -6.30436000-13.58081000
  -1.66462000-15.41921000 -4.51989000
   1.64657000-15.43533000 -4.52542000
  -0.02274000-18.66272000 -4.53986000
   2.22110000-11.68150000-10.09087000
  -4.04114000 -8.22954000-10.15469000
   1.95192000 -4.56994000-10.21208000
  -2.13204000-12.82911000 -1.09644000
   4.12246000-16.18647000 -1.11361000
  -1.96015000-19.86513000 -1.08340000
   2.16429000-12.90254000 -7.89597000
  -4.12128000-16.14769000 -8.00470000
   1.94551000-19.86300000 -7.98987000
  -2.06979000-11.60612000-17.00837000
   4.10617000 -8.30577000-17.00131000
  -1.89029000 -4.55298000-17.01723000
  -2.12958000-12.78821000 -7.94110000
   4.12814000-16.16525000 -7.95273000
  -1.98269000-19.87030000 -7.93166000
   2.22278000-11.63348000-17.07291000
  -4.10043000 -8.23494000-16.96784000
   1.96780000 -4.58033000-16.96567000
  -2.06961000-11.56437000-10.13764000
   4.09723000 -8.29111000-10.14620000
  -1.86257000 -4.53006000-10.11298000
   2.16346000-12.85143000 -1.16010000
  -4.09625000-16.14176000 -1.04437000
   1.91325000-19.86678000 -1.07031000
  -4.00120000-11.12707000-13.07993000
   0.53938000-21.29069000 -4.10325000
   1.27550000-11.92715000 -9.60994000
  -3.81870000 -7.28490000 -9.65966000
   2.65369000 -5.23381000 -9.70961000
  -1.18915000-12.55253000 -0.62622000
   3.88259000-17.12411000 -0.61430000
  -2.66001000-19.19844000 -0.58168000
   1.24421000-12.59974000 -8.39355000
  -3.88607000-17.09817000 -8.48148000
   2.66884000-19.20277000 -8.46677000
  -1.14779000-11.88808000-17.51492000
   3.88267000 -7.35253000-17.47845000
  -2.61102000 -5.21496000-17.49540000
  -1.18313000-12.53582000 -8.41776000
   3.90363000-17.11065000 -8.44475000
  -2.67555000-19.20374000 -8.44308000
   1.28052000-11.90271000-17.54817000
  -3.86098000 -7.29808000-17.46925000
   2.67401000 -5.24566000-17.45972000
  -1.15151000-11.86306000 -9.63368000
   3.86587000 -7.33790000 -9.67224000
  -2.58576000 -5.19243000 -9.63884000
   1.23904000-12.56567000 -0.66084000
  -3.86839000-17.09209000 -0.56329000
   2.63403000-19.20671000 -0.58901000
   0.09567000-10.83107000-11.54359000
   0.07759000-11.55825000-10.23828000
  -2.23459000 -6.80090000-11.53780000
  -2.89364000 -6.41388000-10.25540000
   2.33300000 -6.84975000-11.59844000
   2.97344000 -6.46176000-10.30909000
  -0.00219000-13.67330000 -2.53339000
   0.01454000-12.90495000 -1.25627000
   2.32245000-17.62941000 -2.51383000
   2.96338000-17.99540000 -1.21618000
  -2.32515000-17.60502000 -2.48368000
  -2.96897000-17.97011000 -1.18546000
  -0.00877000-13.67102000 -6.50956000
   0.01538000-12.90927000 -7.79073000
  -2.36325000-17.60083000 -6.54386000
  -2.99377000-17.97457000 -7.84574000
   2.30489000-17.60366000 -6.57180000
   2.97669000-17.97979000 -7.85082000
   0.08492000-10.81404000-15.61973000
   0.07734000-11.55263000-16.91855000
   2.31719000 -6.86169000-15.57912000
   2.98046000 -6.47512000-16.85689000
  -2.28784000 -6.80613000-15.58059000
  -2.93790000 -6.42688000-16.86967000
   1.24133000-10.55318000-12.05820000
  -2.50785000 -7.93400000-12.03199000
   1.49940000 -6.03483000-12.12412000
  -1.13463000-13.98901000 -3.03731000
   2.64381000-16.49723000 -3.03342000
  -1.48502000-18.41169000 -2.97767000
   1.11225000-14.00123000 -5.99146000
  -2.67270000-16.46134000 -6.03535000
   1.44070000-18.39538000 -6.09376000
  -1.02896000-10.47534000-15.12473000
   2.60774000 -7.99587000-15.06574000
  -1.45370000 -5.97345000-15.06688000
  -1.14183000-13.98081000 -6.00496000
   2.64000000-16.48525000 -6.03087000
  -1.55045000-18.41876000 -6.01949000
   1.22640000-10.55912000-15.08255000
  -2.57844000 -7.92835000-15.06941000
   1.46976000 -6.04965000-15.07190000
  -1.01496000-10.52230000-12.06530000
   2.62629000 -7.98710000-12.10271000
  -1.41627000 -5.95913000-12.06483000
   1.11971000-14.00182000 -3.05006000
  -2.65826000-16.48317000 -3.01985000
   1.49550000-18.43891000 -3.02697000
  -0.01299000 -8.21669000-13.57046000
  -0.01580000-16.38369000 -4.52018000
  -3.58980000-10.37102000-13.51748000
   0.05506000-20.55964000 -4.50787000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   84851
 k-point  2 :   0.5000 0.0000-0.0000  plane waves:   84786
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   84792
 k-point  4 :   0.5000 0.5000-0.0000  plane waves:   84804

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

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

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   179106. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      34280. kBytes
   fftplans  :      12883. kBytes
   grid      :      24186. kBytes
   one-center:        171. kBytes
   wavefun   :      77586. kBytes
 
     INWAV:  cpu time    4.6008: real time    5.0937
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 67
  (NGX  =216   NGY  =216   NGZ  =280)
  gives a total of 188203 points

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


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


 Maximum index for augmentation-charges          818 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0044: real time    0.0044


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


    POTLOK:  cpu time    0.2342: real time    0.2342
    SETDIJ:  cpu time    0.0095: real time    0.0096
    TRIAL :  cpu time    8.8055: real time    8.8146
    CORREC:  cpu time    2.4116: real time    2.4128
    CHARGE:  cpu time    0.5698: real time    0.5698
    --------------------------------------------
      LOOP:  cpu time   12.0515: real time   12.0620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7956929E+03  (-0.1408338E-08)
 number of electron     452.0000011 magnetization 
 augmentation part       41.6124876 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       360.10294587
  Ewald energy   TEWEN  =     18306.70334720
  -Hartree energ DENC   =    -42161.99737259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1831.30749803
  PAW double counting   =     42726.61045367   -42784.98338590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6206.97372952
  atomic energy  EATOM  =     27133.53733099
  ---------------------------------------------------
  free energy    TOTEN  =      -795.69291225 eV

  energy without entropy =     -795.69291225  energy(sigma->0) =     -795.69291225


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




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


    POTLOK:  cpu time    0.2284: real time    0.2286
    SETDIJ:  cpu time    0.0093: real time    0.0093
    TRIAL :  cpu time    8.7726: real time    8.7753
    CORREC:  cpu time    2.4074: real time    2.4082
    CHARGE:  cpu time    0.5691: real time    0.5694
    --------------------------------------------
      LOOP:  cpu time   11.9873: real time   11.9915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3419700E-09  (-0.1082589E-08)
 number of electron     452.0000011 magnetization 
 augmentation part       41.6124884 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       360.10294587
  Ewald energy   TEWEN  =     18306.70334720
  -Hartree energ DENC   =    -42161.99730195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1831.30749657
  PAW double counting   =     42726.61232424   -42784.98526906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6206.97378612
  atomic energy  EATOM  =     27133.53733099
  ---------------------------------------------------
  free energy    TOTEN  =      -795.69291225 eV

  energy without entropy =     -795.69291225  energy(sigma->0) =     -795.69291225


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


  average scaling for gradient   1.1033


 average (electrostatic) potential at core
  the test charge radii are     1.0854  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.6108       2 -53.0419       3 -53.5906       4 -53.6214       5 -53.5730
       6 -53.0522       7 -40.2735       8 -40.0853       9 -40.2933      10 -40.2685
      11 -40.2172      12 -40.1624      13 -40.2782      14 -40.2751      15 -40.0791
      16 -40.1501      17 -40.2617      18 -40.2213      19 -40.2873      20 -40.1996
      21 -40.1523      22 -40.2620      23 -40.1069      24 -40.2832      25 -40.2175
      26 -40.2547      27 -40.2025      28 -40.2753      29 -40.2661      30 -40.1497
      31 -41.5556      32 -41.5428      33 -57.1399      34 -57.0006      35 -57.1533
      36 -57.1361      37 -57.0696      38 -57.0886      39 -57.1521      40 -57.1390
      41 -56.9991      42 -57.0839      43 -57.1342      44 -57.0741      45 -57.1566
      46 -57.0476      47 -57.0917      48 -57.1269      49 -57.0331      50 -57.1448
      51 -57.1183      52 -57.1358      53 -57.0503      54 -57.1417      55 -57.1306
      56 -57.0431      57 -59.9202      58 -57.4045      59 -59.8691      60 -57.3019
      61 -60.0725      62 -57.4356      63 -60.0702      64 -57.4281      65 -59.8884
      66 -57.3321      67 -59.9088      68 -57.3876      69 -60.0724      70 -57.4406
      71 -59.9424      72 -57.3983      73 -59.8631      74 -57.3010      75 -59.9028
      76 -57.3849      77 -60.0678      78 -57.4280      79 -59.9113      80 -57.3324
      81 -78.5313      82 -78.3665      83 -78.6391      84 -78.6423      85 -78.5091
      86 -78.3968      87 -78.6387      88 -78.5469      89 -78.3647      90 -78.3967
      91 -78.6389      92 -78.5266      93 -78.6394      94 -78.4896      95 -78.4423
      96 -78.5175      97 -78.4181      98 -78.6371      99 -78.4148     100 -78.6387
     101 -78.4945     102 -78.6367     103 -78.5270     104 -78.3910     105 -77.6563
     106 -77.6573     107 -76.7372     108 -76.7306
 
 
 
 E-fermi :  -3.9611     XC(G=0):  -4.0911     alpha+bet : -2.9174


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0274      2.00000
      2     -52.0183      2.00000
      3     -51.9955      2.00000
      4     -51.9800      2.00000
      5     -51.4233      2.00000
      6     -51.4139      2.00000
      7     -31.0005      2.00000
      8     -30.9997      2.00000
      9     -30.7555      2.00000
     10     -30.7513      2.00000
     11     -30.7145      2.00000
     12     -30.7079      2.00000
     13     -30.7027      2.00000
     14     -30.7006      2.00000
     15     -30.6830      2.00000
     16     -30.6721      2.00000
     17     -30.6493      2.00000
     18     -30.6414      2.00000
     19     -30.1701      2.00000
     20     -30.1622      2.00000
     21     -30.1244      2.00000
     22     -30.1153      2.00000
     23     -30.0887      2.00000
     24     -30.0828      2.00000
     25     -25.1663      2.00000
     26     -25.1642      2.00000
     27     -25.0958      2.00000
     28     -25.0940      2.00000
     29     -24.9865      2.00000
     30     -24.9804      2.00000
     31     -24.9444      2.00000
     32     -24.9389      2.00000
     33     -24.9348      2.00000
     34     -24.9335      2.00000
     35     -24.8921      2.00000
     36     -24.8882      2.00000
     37     -22.8419      2.00000
     38     -22.8406      2.00000
     39     -22.7830      2.00000
     40     -22.7819      2.00000
     41     -22.7057      2.00000
     42     -22.7032      2.00000
     43     -22.6430      2.00000
     44     -22.6363      2.00000
     45     -22.6187      2.00000
     46     -22.6091      2.00000
     47     -22.5894      2.00000
     48     -22.5880      2.00000
     49     -20.4259      2.00000
     50     -20.4209      2.00000
     51     -19.9833      2.00000
     52     -19.9815      2.00000
     53     -19.6926      2.00000
     54     -19.6801      2.00000
     55     -19.6747      2.00000
     56     -19.6731      2.00000
     57     -19.6051      2.00000
     58     -19.5745      2.00000
     59     -17.3450      2.00000
     60     -17.3299      2.00000
     61     -17.3180      2.00000
     62     -17.3131      2.00000
     63     -17.2444      2.00000
     64     -17.2108      2.00000
     65     -16.7856      2.00000
     66     -16.7713      2.00000
     67     -16.7682      2.00000
     68     -16.7653      2.00000
     69     -16.6999      2.00000
     70     -16.6698      2.00000
     71     -14.5912      2.00000
     72     -14.5214      2.00000
     73     -14.5095      2.00000
     74     -14.4890      2.00000
     75     -14.4342      2.00000
     76     -14.3882      2.00000
     77     -13.2483      2.00000
     78     -13.2345      2.00000
     79     -13.2261      2.00000
     80     -13.2232      2.00000
     81     -13.1584      2.00000
     82     -13.1276      2.00000
     83     -12.5275      2.00000
     84     -12.3107      2.00000
     85     -12.2909      2.00000
     86     -12.2742      2.00000
     87     -12.2176      2.00000
     88     -12.1549      2.00000
     89     -11.8681      2.00000
     90     -11.8061      2.00000
     91     -11.7923      2.00000
     92     -11.7845      2.00000
     93     -11.7285      2.00000
     94     -11.6916      2.00000
     95     -10.9430      2.00000
     96     -10.7735      2.00000
     97     -10.7697      2.00000
     98     -10.7059      2.00000
     99     -10.7023      2.00000
    100     -10.6362      2.00000
    101     -10.5058      2.00000
    102     -10.4455      2.00000
    103     -10.3368      2.00000
    104     -10.2180      2.00000
    105     -10.1384      2.00000
    106     -10.1170      2.00000
    107     -10.0316      2.00000
    108     -10.0143      2.00000
    109     -10.0021      2.00000
    110      -9.9512      2.00000
    111      -9.9009      2.00000
    112      -9.8766      2.00000
    113      -9.8375      2.00000
    114      -9.8218      2.00000
    115      -9.7730      2.00000
    116      -9.7449      2.00000
    117      -9.6426      2.00000
    118      -9.5231      2.00000
    119      -9.3697      2.00000
    120      -9.3147      2.00000
    121      -9.1840      2.00000
    122      -9.1437      2.00000
    123      -9.1362      2.00000
    124      -9.0895      2.00000
    125      -9.0318      2.00000
    126      -9.0143      2.00000
    127      -9.0067      2.00000
    128      -8.9859      2.00000
    129      -8.9773      2.00000
    130      -8.9692      2.00000
    131      -8.9621      2.00000
    132      -8.9553      2.00000
    133      -8.9441      2.00000
    134      -8.9310      2.00000
    135      -8.9246      2.00000
    136      -8.9181      2.00000
    137      -8.8856      2.00000
    138      -8.8468      2.00000
    139      -8.8254      2.00000
    140      -8.8199      2.00000
    141      -8.7817      2.00000
    142      -8.7500      2.00000
    143      -8.4929      2.00000
    144      -8.4770      2.00000
    145      -8.4717      2.00000
    146      -8.4638      2.00000
    147      -8.4036      2.00000
    148      -8.3726      2.00000
    149      -8.3642      2.00000
    150      -8.3491      2.00000
    151      -7.7224      2.00000
    152      -7.7195      2.00000
    153      -7.6255      2.00000
    154      -7.5988      2.00000
    155      -7.5727      2.00000
    156      -7.4839      2.00000
    157      -7.2790      2.00000
    158      -7.2254      2.00000
    159      -7.2196      2.00000
    160      -7.1525      2.00000
    161      -7.1436      2.00000
    162      -7.0699      2.00000
    163      -6.6660      2.00000
    164      -6.6412      2.00000
    165      -6.5255      2.00000
    166      -6.5015      2.00000
    167      -6.4362      2.00000
    168      -6.4198      2.00000
    169      -6.4153      2.00000
    170      -6.4010      2.00000
    171      -6.3411      2.00000
    172      -6.3097      2.00000
    173      -6.0989      2.00000
    174      -6.0822      2.00000
    175      -6.0682      2.00000
    176      -6.0050      2.00000
    177      -5.9308      2.00000
    178      -5.9061      2.00000
    179      -5.9002      2.00000
    180      -5.8985      2.00000
    181      -5.6735      2.00000
    182      -5.6644      2.00000
    183      -5.6061      2.00000
    184      -5.5997      2.00000
    185      -5.5959      2.00000
    186      -5.5902      2.00000
    187      -5.4964      2.00000
    188      -5.4903      2.00000
    189      -5.4747      2.00000
    190      -5.4585      2.00000
    191      -5.4480      2.00000
    192      -5.4244      2.00000
    193      -5.3475      2.00000
    194      -5.3299      2.00000
    195      -5.1514      2.00000
    196      -5.1355      2.00000
    197      -5.0497      2.00000
    198      -5.0202      2.00000
    199      -4.9277      2.00000
    200      -4.9230      2.00000
    201      -4.9145      2.00000
    202      -4.8980      2.00000
    203      -4.8905      2.00000
    204      -4.8721      2.00000
    205      -4.8624      2.00000
    206      -4.8428      2.00000
    207      -4.8130      2.00000
    208      -4.7915      2.00000
    209      -4.7897      2.00000
    210      -4.7608      2.00000
    211      -4.7227      2.00000
    212      -4.7133      2.00000
    213      -4.6966      2.00000
    214      -4.6751      2.00000
    215      -4.6712      2.00000
    216      -4.6603      2.00000
    217      -4.6546      2.00000
    218      -4.6304      2.00000
    219      -4.6252      2.00000
    220      -4.5856      2.00000
    221      -4.5810      2.00000
    222      -4.5459      2.00000
    223      -4.1744      2.00000
    224      -4.1646      2.00000
    225      -4.0733      2.00000
    226      -4.0628      2.00000
    227      -1.5350      0.00000
    228      -1.0853      0.00000
    229      -1.0195      0.00000
    230      -0.9718      0.00000
    231      -0.8510      0.00000
    232      -0.7632      0.00000
    233      -0.4393      0.00000
    234       0.1108      0.00000
    235       0.1679      0.00000
    236       0.3365      0.00000
    237       0.3613      0.00000
    238       0.3640      0.00000
    239       0.3826      0.00000
    240       0.4518      0.00000
    241       0.4547      0.00000
    242       0.4789      0.00000
    243       0.4874      0.00000
    244       0.5093      0.00000
    245       0.5154      0.00000
    246       0.6098      0.00000
    247       0.6286      0.00000
    248       0.7470      0.00000
    249       0.7717      0.00000
    250       0.8618      0.00000
    251       0.9074      0.00000
    252       1.0086      0.00000
    253       1.0412      0.00000
    254       1.0951      0.00000
    255       1.1100      0.00000
    256       1.1340      0.00000
    257       1.1567      0.00000
    258       1.3434      0.00000
    259       1.3481      0.00000
    260       1.3874      0.00000
    261       1.4726      0.00000
    262       1.6027      0.00000
    263       1.6269      0.00000
    264       1.6320      0.00000
    265       1.6595      0.00000
    266       1.7637      0.00000
    267       1.8217      0.00000
    268       1.8758      0.00000
    269       1.9126      0.00000
    270       1.9353      0.00000
    271       2.1035      0.00000
    272       2.1350      0.00000
    273       2.1718      0.00000
    274       2.2103      0.00000
    275       2.2696      0.00000
    276       2.2990      0.00000
    277       2.3655      0.00000
    278       2.3865      0.00000
    279       2.5088      0.00000
    280       2.5645      0.00000
    281       2.6154      0.00000
    282       2.6989      0.00000

 k-point     2 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -52.0274      2.00000
      2     -52.0183      2.00000
      3     -51.9955      2.00000
      4     -51.9800      2.00000
      5     -51.4233      2.00000
      6     -51.4139      2.00000
      7     -31.0005      2.00000
      8     -30.9997      2.00000
      9     -30.7555      2.00000
     10     -30.7513      2.00000
     11     -30.7145      2.00000
     12     -30.7079      2.00000
     13     -30.7027      2.00000
     14     -30.7006      2.00000
     15     -30.6830      2.00000
     16     -30.6721      2.00000
     17     -30.6493      2.00000
     18     -30.6414      2.00000
     19     -30.1701      2.00000
     20     -30.1622      2.00000
     21     -30.1244      2.00000
     22     -30.1153      2.00000
     23     -30.0887      2.00000
     24     -30.0828      2.00000
     25     -25.1662      2.00000
     26     -25.1643      2.00000
     27     -25.0958      2.00000
     28     -25.0940      2.00000
     29     -24.9866      2.00000
     30     -24.9803      2.00000
     31     -24.9444      2.00000
     32     -24.9388      2.00000
     33     -24.9348      2.00000
     34     -24.9336      2.00000
     35     -24.8918      2.00000
     36     -24.8884      2.00000
     37     -22.8419      2.00000
     38     -22.8405      2.00000
     39     -22.7830      2.00000
     40     -22.7819      2.00000
     41     -22.7057      2.00000
     42     -22.7032      2.00000
     43     -22.6430      2.00000
     44     -22.6363      2.00000
     45     -22.6187      2.00000
     46     -22.6092      2.00000
     47     -22.5893      2.00000
     48     -22.5882      2.00000
     49     -20.4259      2.00000
     50     -20.4209      2.00000
     51     -19.9828      2.00000
     52     -19.9820      2.00000
     53     -19.6926      2.00000
     54     -19.6801      2.00000
     55     -19.6747      2.00000
     56     -19.6731      2.00000
     57     -19.6052      2.00000
     58     -19.5745      2.00000
     59     -17.3441      2.00000
     60     -17.3299      2.00000
     61     -17.3181      2.00000
     62     -17.3128      2.00000
     63     -17.2452      2.00000
     64     -17.2113      2.00000
     65     -16.7856      2.00000
     66     -16.7713      2.00000
     67     -16.7682      2.00000
     68     -16.7653      2.00000
     69     -16.6999      2.00000
     70     -16.6698      2.00000
     71     -14.5807      2.00000
     72     -14.5217      2.00000
     73     -14.5099      2.00000
     74     -14.4850      2.00000
     75     -14.4452      2.00000
     76     -14.3928      2.00000
     77     -13.2487      2.00000
     78     -13.2343      2.00000
     79     -13.2261      2.00000
     80     -13.2228      2.00000
     81     -13.1597      2.00000
     82     -13.1284      2.00000
     83     -12.4796      2.00000
     84     -12.3108      2.00000
     85     -12.3016      2.00000
     86     -12.2713      2.00000
     87     -12.2545      2.00000
     88     -12.1778      2.00000
     89     -11.8447      2.00000
     90     -11.8062      2.00000
     91     -11.7930      2.00000
     92     -11.7799      2.00000
     93     -11.7335      2.00000
     94     -11.6927      2.00000
     95     -10.8980      2.00000
     96     -10.7994      2.00000
     97     -10.7726      2.00000
     98     -10.7649      2.00000
     99     -10.7179      2.00000
    100     -10.6285      2.00000
    101     -10.4361      2.00000
    102     -10.3590      2.00000
    103     -10.3159      2.00000
    104     -10.2731      2.00000
    105     -10.2162      2.00000
    106     -10.1749      2.00000
    107     -10.1245      2.00000
    108      -9.9723      2.00000
    109      -9.9598      2.00000
    110      -9.9328      2.00000
    111      -9.8552      2.00000
    112      -9.8378      2.00000
    113      -9.8155      2.00000
    114      -9.7764      2.00000
    115      -9.7638      2.00000
    116      -9.7010      2.00000
    117      -9.6869      2.00000
    118      -9.6592      2.00000
    119      -9.3685      2.00000
    120      -9.3168      2.00000
    121      -9.1739      2.00000
    122      -9.1487      2.00000
    123      -9.1067      2.00000
    124      -9.0674      2.00000
    125      -9.0575      2.00000
    126      -9.0393      2.00000
    127      -9.0233      2.00000
    128      -9.0068      2.00000
    129      -8.9738      2.00000
    130      -8.9648      2.00000
    131      -8.9572      2.00000
    132      -8.9357      2.00000
    133      -8.9264      2.00000
    134      -8.9080      2.00000
    135      -8.8977      2.00000
    136      -8.8865      2.00000
    137      -8.8706      2.00000
    138      -8.8559      2.00000
    139      -8.8463      2.00000
    140      -8.8292      2.00000
    141      -8.8138      2.00000
    142      -8.7608      2.00000
    143      -8.4931      2.00000
    144      -8.4771      2.00000
    145      -8.4710      2.00000
    146      -8.4621      2.00000
    147      -8.4058      2.00000
    148      -8.3741      2.00000
    149      -8.3645      2.00000
    150      -8.3487      2.00000
    151      -7.7227      2.00000
    152      -7.7194      2.00000
    153      -7.6256      2.00000
    154      -7.5948      2.00000
    155      -7.5726      2.00000
    156      -7.4872      2.00000
    157      -7.2713      2.00000
    158      -7.2217      2.00000
    159      -7.2077      2.00000
    160      -7.1609      2.00000
    161      -7.1439      2.00000
    162      -7.0856      2.00000
    163      -6.6634      2.00000
    164      -6.6328      2.00000
    165      -6.5637      2.00000
    166      -6.4741      2.00000
    167      -6.4361      2.00000
    168      -6.4198      2.00000
    169      -6.4149      2.00000
    170      -6.3974      2.00000
    171      -6.3433      2.00000
    172      -6.3115      2.00000
    173      -6.0924      2.00000
    174      -6.0886      2.00000
    175      -6.0545      2.00000
    176      -6.0181      2.00000
    177      -5.9176      2.00000
    178      -5.9108      2.00000
    179      -5.9054      2.00000
    180      -5.8995      2.00000
    181      -5.6722      2.00000
    182      -5.6660      2.00000
    183      -5.6103      2.00000
    184      -5.5997      2.00000
    185      -5.5941      2.00000
    186      -5.5878      2.00000
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    251       0.9412      0.00000
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    253       1.0585      0.00000
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    255       1.1108      0.00000
    256       1.1331      0.00000
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    259       1.3546      0.00000
    260       1.3874      0.00000
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    266       1.7080      0.00000
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    269       1.7878      0.00000
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    279       2.5615      0.00000
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 k-point     3 :       0.0000    0.5000    0.0000
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      2     -52.0183      2.00000
      3     -51.9955      2.00000
      4     -51.9800      2.00000
      5     -51.4233      2.00000
      6     -51.4139      2.00000
      7     -31.0005      2.00000
      8     -30.9997      2.00000
      9     -30.7555      2.00000
     10     -30.7513      2.00000
     11     -30.7145      2.00000
     12     -30.7079      2.00000
     13     -30.7027      2.00000
     14     -30.7006      2.00000
     15     -30.6830      2.00000
     16     -30.6721      2.00000
     17     -30.6493      2.00000
     18     -30.6414      2.00000
     19     -30.1701      2.00000
     20     -30.1622      2.00000
     21     -30.1244      2.00000
     22     -30.1153      2.00000
     23     -30.0887      2.00000
     24     -30.0828      2.00000
     25     -25.1660      2.00000
     26     -25.1645      2.00000
     27     -25.0957      2.00000
     28     -25.0941      2.00000
     29     -24.9864      2.00000
     30     -24.9805      2.00000
     31     -24.9444      2.00000
     32     -24.9389      2.00000
     33     -24.9348      2.00000
     34     -24.9335      2.00000
     35     -24.8920      2.00000
     36     -24.8883      2.00000
     37     -22.8418      2.00000
     38     -22.8406      2.00000
     39     -22.7830      2.00000
     40     -22.7819      2.00000
     41     -22.7057      2.00000
     42     -22.7032      2.00000
     43     -22.6429      2.00000
     44     -22.6363      2.00000
     45     -22.6187      2.00000
     46     -22.6091      2.00000
     47     -22.5894      2.00000
     48     -22.5881      2.00000
     49     -20.4259      2.00000
     50     -20.4209      2.00000
     51     -19.9827      2.00000
     52     -19.9821      2.00000
     53     -19.6925      2.00000
     54     -19.6799      2.00000
     55     -19.6747      2.00000
     56     -19.6733      2.00000
     57     -19.6052      2.00000
     58     -19.5745      2.00000
     59     -17.3391      2.00000
     60     -17.3328      2.00000
     61     -17.3173      2.00000
     62     -17.3164      2.00000
     63     -17.2448      2.00000
     64     -17.2111      2.00000
     65     -16.7856      2.00000
     66     -16.7713      2.00000
     67     -16.7680      2.00000
     68     -16.7655      2.00000
     69     -16.6999      2.00000
     70     -16.6698      2.00000
     71     -14.5566      2.00000
     72     -14.5482      2.00000
     73     -14.5024      2.00000
     74     -14.4998      2.00000
     75     -14.4379      2.00000
     76     -14.3906      2.00000
     77     -13.2464      2.00000
     78     -13.2349      2.00000
     79     -13.2267      2.00000
     80     -13.2252      2.00000
     81     -13.1590      2.00000
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     83     -12.4369      2.00000
     84     -12.3928      2.00000
     85     -12.2888      2.00000
     86     -12.2824      2.00000
     87     -12.2255      2.00000
     88     -12.1674      2.00000
     89     -11.8307      2.00000
     90     -11.8166      2.00000
     91     -11.7930      2.00000
     92     -11.7880      2.00000
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     94     -11.6921      2.00000
     95     -10.8703      2.00000
     96     -10.8537      2.00000
     97     -10.7503      2.00000
     98     -10.7407      2.00000
     99     -10.7356      2.00000
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 k-point     4 :       0.5000    0.5000   -0.0000
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     10     -30.7513      2.00000
     11     -30.7145      2.00000
     12     -30.7079      2.00000
     13     -30.7027      2.00000
     14     -30.7006      2.00000
     15     -30.6830      2.00000
     16     -30.6721      2.00000
     17     -30.6493      2.00000
     18     -30.6414      2.00000
     19     -30.1701      2.00000
     20     -30.1622      2.00000
     21     -30.1244      2.00000
     22     -30.1153      2.00000
     23     -30.0887      2.00000
     24     -30.0828      2.00000
     25     -25.1660      2.00000
     26     -25.1645      2.00000
     27     -25.0957      2.00000
     28     -25.0941      2.00000
     29     -24.9864      2.00000
     30     -24.9805      2.00000
     31     -24.9444      2.00000
     32     -24.9389      2.00000
     33     -24.9348      2.00000
     34     -24.9336      2.00000
     35     -24.8920      2.00000
     36     -24.8883      2.00000
     37     -22.8418      2.00000
     38     -22.8406      2.00000
     39     -22.7830      2.00000
     40     -22.7819      2.00000
     41     -22.7057      2.00000
     42     -22.7032      2.00000
     43     -22.6430      2.00000
     44     -22.6363      2.00000
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     47     -22.5894      2.00000
     48     -22.5881      2.00000
     49     -20.4259      2.00000
     50     -20.4209      2.00000
     51     -19.9827      2.00000
     52     -19.9821      2.00000
     53     -19.6925      2.00000
     54     -19.6799      2.00000
     55     -19.6748      2.00000
     56     -19.6733      2.00000
     57     -19.6052      2.00000
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     59     -17.3387      2.00000
     60     -17.3334      2.00000
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     66     -16.7713      2.00000
     67     -16.7680      2.00000
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     69     -16.6999      2.00000
     70     -16.6698      2.00000
     71     -14.5557      2.00000
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     87     -12.2274      2.00000
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     91     -11.7906      2.00000
     92     -11.7900      2.00000
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     95     -10.8717      2.00000
     96     -10.8510      2.00000
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    206      -4.8267      2.00000
    207      -4.8173      2.00000
    208      -4.8075      2.00000
    209      -4.8032      2.00000
    210      -4.7838      2.00000
    211      -4.7092      2.00000
    212      -4.7019      2.00000
    213      -4.6949      2.00000
    214      -4.6784      2.00000
    215      -4.6753      2.00000
    216      -4.6654      2.00000
    217      -4.6570      2.00000
    218      -4.6394      2.00000
    219      -4.6191      2.00000
    220      -4.5893      2.00000
    221      -4.5834      2.00000
    222      -4.5503      2.00000
    223      -4.1736      2.00000
    224      -4.1659      2.00000
    225      -4.0734      2.00000
    226      -4.0628      2.00000
    227      -1.4017      0.00000
    228      -1.2975      0.00000
    229      -1.0311      0.00000
    230      -0.9213      0.00000
    231      -0.8985      0.00000
    232      -0.7726      0.00000
    233      -0.1699      0.00000
    234      -0.0099      0.00000
    235       0.1547      0.00000
    236       0.2647      0.00000
    237       0.3598      0.00000
    238       0.3650      0.00000
    239       0.3665      0.00000
    240       0.4091      0.00000
    241       0.4224      0.00000
    242       0.5004      0.00000
    243       0.5019      0.00000
    244       0.5082      0.00000
    245       0.5522      0.00000
    246       0.5816      0.00000
    247       0.6120      0.00000
    248       0.8130      0.00000
    249       0.8882      0.00000
    250       0.9064      0.00000
    251       0.9861      0.00000
    252       1.0410      0.00000
    253       1.0486      0.00000
    254       1.0632      0.00000
    255       1.0752      0.00000
    256       1.1281      0.00000
    257       1.1517      0.00000
    258       1.2825      0.00000
    259       1.3673      0.00000
    260       1.3983      0.00000
    261       1.4692      0.00000
    262       1.5492      0.00000
    263       1.5681      0.00000
    264       1.6329      0.00000
    265       1.6787      0.00000
    266       1.7076      0.00000
    267       1.7265      0.00000
    268       1.7471      0.00000
    269       1.8582      0.00000
    270       1.8973      0.00000
    271       1.9195      0.00000
    272       1.9630      0.00000
    273       2.0625      0.00000
    274       2.1386      0.00000
    275       2.2176      0.00000
    276       2.3175      0.00000
    277       2.3760      0.00000
    278       2.5753      0.00000
    279       2.5845      0.00000
    280       2.6471      0.00000
    281       2.7476      0.00000
    282       2.8394      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
 
 pseudopotential strength for first ion, spin component:           1
-19.912   9.546   0.011   0.000  -0.027  -0.006  -0.000   0.016
  9.546   1.744  -0.003   0.000   0.007  -0.003   0.000   0.006
  0.011  -0.003 -29.417  -0.000   0.014   9.362   0.000  -0.009
  0.000   0.000  -0.000 -29.415   0.000   0.000   9.361  -0.000
 -0.027   0.007   0.014   0.000 -29.451  -0.009  -0.000   9.383
 -0.006  -0.003   9.362   0.000  -0.009   3.602  -0.000   0.001
 -0.000   0.000   0.000   9.361  -0.000  -0.000   3.602   0.000
  0.016   0.006  -0.009  -0.000   9.383   0.001   0.000   3.596
  0.012  -0.004  -0.018   0.000   0.007   0.005   0.000  -0.002
 -0.000   0.000  -0.000   0.010   0.000  -0.000  -0.002   0.000
  0.009  -0.003  -0.003  -0.000   0.010   0.001  -0.000  -0.003
  0.000  -0.000   0.000  -0.020  -0.000   0.000   0.006  -0.000
 -0.014   0.004  -0.008   0.000  -0.020   0.001  -0.000   0.006
  0.016  -0.005  -0.022   0.000   0.008   0.006  -0.000  -0.002
 -0.000   0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000
  0.012  -0.003  -0.004  -0.000   0.013   0.001  -0.000  -0.003
  0.000  -0.000   0.000  -0.026  -0.000  -0.000   0.007  -0.000
 -0.018   0.005  -0.010   0.000  -0.025   0.002  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           1
  1.994  -0.080  -0.001   0.000   0.002  -0.002   0.000   0.004  -0.031   0.000  -0.018  -0.000   0.015   0.022  -0.000   0.013
 -0.080   1.184  -0.014   0.000   0.029   0.070  -0.000  -0.150  -0.181  -0.001  -0.140  -0.000  -0.012   0.110   0.000   0.070
 -0.001  -0.014   1.985   0.000  -0.001  -0.062   0.000  -0.006   0.034   0.000   0.012   0.000   0.007  -0.016  -0.000  -0.003
  0.000   0.000   0.000   1.985  -0.000   0.000  -0.066  -0.000  -0.000  -0.017   0.001   0.033  -0.000   0.000   0.014  -0.000
  0.002   0.029  -0.001  -0.000   1.986  -0.006  -0.000  -0.054  -0.029   0.000  -0.025   0.000   0.043   0.007   0.000   0.009
 -0.002   0.070  -0.062   0.000  -0.006   0.141  -0.000   0.010  -0.256  -0.001  -0.226  -0.003   0.209   0.156   0.001   0.142
  0.000  -0.000   0.000  -0.066  -0.000  -0.000   0.141   0.000  -0.003  -0.081  -0.003   0.013   0.002   0.002   0.056   0.002
  0.004  -0.150  -0.006  -0.000  -0.054   0.010   0.000   0.118   0.506  -0.003   0.313   0.002  -0.267  -0.322   0.002  -0.199
 -0.031  -0.181   0.034  -0.000  -0.029  -0.256  -0.003   0.506   4.975   0.015   2.311   0.035  -1.818  -3.081  -0.009  -1.471
  0.000  -0.001   0.000  -0.017   0.000  -0.001  -0.081  -0.003   0.015   6.098  -0.046   2.049   0.009  -0.009  -3.844   0.030
 -0.018  -0.140   0.012   0.001  -0.025  -0.226  -0.003   0.313   2.311  -0.046   3.026  -0.011  -1.371  -1.471   0.030  -1.869
 -0.000  -0.000   0.000   0.033   0.000  -0.003   0.013   0.002   0.035   2.049  -0.011   3.034  -0.013  -0.022  -1.332   0.007
  0.015  -0.012   0.007  -0.000   0.043   0.209   0.002  -0.267  -1.818   0.009  -1.371  -0.013   3.034   1.140  -0.005   0.882
  0.022   0.110  -0.016   0.000   0.007   0.156   0.002  -0.322  -3.081  -0.009  -1.471  -0.022   1.140   1.927   0.006   0.946
 -0.000   0.000  -0.000   0.014   0.000   0.001   0.056   0.002  -0.009  -3.844   0.030  -1.332  -0.005   0.006   2.444  -0.020
  0.013   0.070  -0.003  -0.000   0.009   0.142   0.002  -0.199  -1.471   0.030  -1.869   0.007   0.882   0.946  -0.020   1.164
  0.000   0.000   0.000  -0.022  -0.000   0.002  -0.021  -0.001  -0.022  -1.331   0.007  -1.853   0.008   0.014   0.870  -0.004
 -0.010   0.008  -0.010  -0.000  -0.022  -0.138  -0.001   0.166   1.140  -0.005   0.883   0.008  -1.861  -0.723   0.002  -0.573


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.212   6.233   1.058   9.503
  2        2.187   6.231   0.992   9.410
  3        2.212   6.235   1.061   9.508
  4        2.212   6.232   1.058   9.502
  5        2.213   6.236   1.062   9.511
  6        2.187   6.230   0.990   9.407
  7        0.642   0.047   0.000   0.689
  8        0.641   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.640   0.047   0.000   0.688
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.688
 16        0.640   0.047   0.000   0.687
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.640   0.047   0.000   0.687
 22        0.642   0.047   0.000   0.689
 23        0.640   0.047   0.000   0.687
 24        0.642   0.047   0.000   0.690
 25        0.641   0.047   0.000   0.688
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.641   0.047   0.000   0.688
 31        0.625   0.125   0.000   0.750
 32        0.624   0.125   0.000   0.749
 33        0.872   1.770   0.000   2.642
 34        0.872   1.769   0.000   2.641
 35        0.872   1.769   0.000   2.641
 36        0.872   1.769   0.000   2.641
 37        0.872   1.771   0.000   2.643
 38        0.872   1.770   0.000   2.642
 39        0.872   1.769   0.000   2.641
 40        0.872   1.770   0.000   2.641
 41        0.872   1.769   0.000   2.641
 42        0.872   1.770   0.000   2.642
 43        0.872   1.769   0.000   2.641
 44        0.872   1.770   0.000   2.642
 45        0.872   1.769   0.000   2.641
 46        0.872   1.770   0.000   2.642
 47        0.872   1.769   0.000   2.642
 48        0.872   1.770   0.000   2.642
 49        0.872   1.769   0.000   2.641
 50        0.872   1.770   0.000   2.641
 51        0.872   1.770   0.000   2.642
 52        0.872   1.769   0.000   2.641
 53        0.872   1.770   0.000   2.642
 54        0.872   1.769   0.000   2.641
 55        0.872   1.770   0.000   2.642
 56        0.872   1.769   0.000   2.641
 57        0.862   1.693   0.000   2.555
 58        0.868   1.772   0.000   2.640
 59        0.863   1.692   0.000   2.555
 60        0.868   1.773   0.000   2.641
 61        0.862   1.688   0.000   2.550
 62        0.867   1.774   0.000   2.641
 63        0.862   1.688   0.000   2.550
 64        0.867   1.774   0.000   2.642
 65        0.863   1.693   0.000   2.555
 66        0.868   1.773   0.000   2.641
 67        0.862   1.692   0.000   2.554
 68        0.868   1.771   0.000   2.640
 69        0.862   1.688   0.000   2.550
 70        0.867   1.774   0.000   2.642
 71        0.862   1.692   0.000   2.554
 72        0.868   1.771   0.000   2.639
 73        0.863   1.693   0.000   2.555
 74        0.868   1.773   0.000   2.641
 75        0.862   1.693   0.000   2.555
 76        0.868   1.772   0.000   2.640
 77        0.862   1.688   0.000   2.550
 78        0.867   1.774   0.000   2.642
 79        0.863   1.692   0.000   2.554
 80        0.868   1.773   0.000   2.641
 81        1.569   3.589   0.000   5.158
 82        1.571   3.595   0.000   5.166
 83        1.569   3.592   0.000   5.161
 84        1.569   3.590   0.000   5.159
 85        1.569   3.592   0.000   5.161
 86        1.571   3.595   0.000   5.166
 87        1.569   3.593   0.000   5.163
 88        1.569   3.589   0.000   5.158
 89        1.571   3.595   0.000   5.166
 90        1.571   3.596   0.000   5.167
 91        1.569   3.591   0.000   5.160
 92        1.569   3.591   0.000   5.160
 93        1.569   3.590   0.000   5.159
 94        1.569   3.591   0.000   5.160
 95        1.571   3.597   0.000   5.168
 96        1.569   3.589   0.000   5.158
 97        1.571   3.596   0.000   5.167
 98        1.569   3.592   0.000   5.161
 99        1.571   3.596   0.000   5.167
100        1.569   3.591   0.000   5.160
101        1.569   3.590   0.000   5.159
102        1.569   3.593   0.000   5.162
103        1.569   3.589   0.000   5.158
104        1.571   3.594   0.000   5.165
105        1.573   3.497   0.000   5.070
106        1.573   3.497   0.000   5.070
107        1.560   3.561   0.000   5.121
108        1.560   3.561   0.000   5.121
------------------------------------------------
tot      115.497 223.145   6.221 344.862
 
    FORLOC:  cpu time    0.1056: real time    0.1056
    FORNL :  cpu time   10.8732: real time   10.8758
    STRESS:  cpu time   15.1636: real time   15.1684
    FORCOR:  cpu time    0.2874: real time    0.2895
    OFIELD:  cpu time    0.0007: real time    0.0007

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.85417

 E6    (eV) :    -3.9760
 E8    (eV) :    -1.8782
 % E8        : 32.08
    FORVDW:  cpu time    0.4871: real time    0.4875

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   360.10295   360.10295   360.10295
  Ewald     935.93379  1606.07843 15764.58568   453.88309  -104.31627   -37.44347
  Hartree  9294.14588  9855.14578 23012.70559   416.64158   -40.45671   -29.32430
  E(xc)   -1958.36651 -1957.97656 -1956.94750     0.04784    -0.34496    -0.06588
  Local  -15464.11327-16685.12403-44157.95844  -876.11171   127.96449    68.15677
  n-local -1216.23116 -1213.80547 -1215.27647     1.32896    -0.16868    -0.31928
  augment   341.01817   340.61647   353.27506     0.42097     0.95227    -0.24903
  Kinetic  7710.35439  7697.79708  7843.49051     3.79154    16.36882    -0.74365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.00930    -2.98010    -3.97560     0.02355    -0.00253    -0.00255
  -------------------------------------------------------------------------------------
  Total      -0.16506    -0.14547     0.00177     0.02582    -0.00357     0.00862
  in kB      -0.08400    -0.07403     0.00090     0.01314    -0.00181     0.00439
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3148.36
      direct lattice vectors                 reciprocal lattice vectors
     7.102004963-12.266558217 -0.004397008     0.070214031 -0.040870481  0.000120857
    -7.109659591-12.214115518  0.008988756    -0.070515421 -0.040826506 -0.000033638
     0.019863003 -0.019395347-18.098663806    -0.000052080 -0.000010347 -0.055252744

  length of vectors
    14.174164678 14.132655737 18.098685098     0.081242975  0.081481466  0.055252769


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.667E+03 0.378E+03 -.149E+00   0.663E+03 -.376E+03 0.128E+00   0.435E+01 -.197E+01 0.212E-01
   0.518E+03 0.287E+03 0.821E+01   -.518E+03 -.288E+03 -.776E+01   0.820E+00 0.107E+01 -.448E+00
   -.599E+01 -.761E+03 0.592E+01   0.552E+01 0.756E+03 -.584E+01   0.466E+00 0.473E+01 -.741E-01
   0.658E+03 -.389E+03 -.184E+00   -.654E+03 0.386E+03 0.211E+00   -.385E+01 0.280E+01 -.306E-01
   -.657E+03 -.384E+03 -.141E+01   0.653E+03 0.381E+03 0.138E+01   0.387E+01 0.280E+01 0.327E-01
   0.155E+02 0.592E+03 0.119E+02   -.149E+02 -.593E+03 -.115E+02   -.585E+00 0.127E+01 -.420E+00
   -.922E+02 0.798E+01 0.938E+01   0.973E+02 -.661E+01 -.120E+02   -.508E+01 -.136E+01 0.266E+01
   0.517E+02 0.716E+02 0.577E+01   -.528E+02 -.767E+02 -.852E+01   0.116E+01 0.510E+01 0.275E+01
   0.389E+02 -.824E+02 0.101E+02   -.427E+02 0.860E+02 -.129E+02   0.381E+01 -.354E+01 0.277E+01
   0.904E+02 -.617E+01 0.942E+01   -.955E+02 0.465E+01 -.120E+02   0.506E+01 0.152E+01 0.258E+01
   -.531E+02 -.759E+02 0.995E+01   0.544E+02 0.810E+02 -.127E+02   -.125E+01 -.505E+01 0.276E+01
   -.359E+02 0.809E+02 0.484E+01   0.397E+02 -.845E+02 -.764E+01   -.381E+01 0.357E+01 0.280E+01
   -.908E+02 -.588E+01 -.923E+01   0.958E+02 0.422E+01 0.120E+02   -.494E+01 0.167E+01 -.275E+01
   0.514E+02 -.765E+02 -.876E+01   -.526E+02 0.817E+02 0.114E+02   0.122E+01 -.512E+01 -.263E+01
   0.383E+02 0.796E+02 -.423E+01   -.423E+02 -.832E+02 0.689E+01   0.394E+01 0.353E+01 -.265E+01
   0.880E+02 0.868E+01 -.479E+01   -.930E+02 -.711E+01 0.762E+01   0.497E+01 -.157E+01 -.282E+01
   -.504E+02 0.753E+02 -.978E+01   0.515E+02 -.804E+02 0.124E+02   -.117E+01 0.514E+01 -.263E+01
   -.415E+02 -.826E+02 -.820E+01   0.454E+02 0.862E+02 0.108E+02   -.390E+01 -.353E+01 -.264E+01
   0.905E+02 -.760E+01 -.106E+02   -.956E+02 0.621E+01 0.132E+02   0.508E+01 0.139E+01 -.262E+01
   -.521E+02 -.763E+02 -.967E+01   0.532E+02 0.814E+02 0.124E+02   -.116E+01 -.509E+01 -.271E+01
   -.357E+02 0.811E+02 -.576E+01   0.395E+02 -.847E+02 0.861E+01   -.378E+01 0.358E+01 -.285E+01
   -.919E+02 0.661E+01 -.839E+01   0.970E+02 -.513E+01 0.110E+02   -.506E+01 -.149E+01 -.263E+01
   0.524E+02 0.718E+02 -.738E+01   -.537E+02 -.768E+02 0.102E+02   0.125E+01 0.507E+01 -.279E+01
   0.393E+02 -.824E+02 -.956E+01   -.432E+02 0.859E+02 0.123E+02   0.383E+01 -.355E+01 -.273E+01
   0.875E+02 0.751E+01 0.346E+01   -.924E+02 -.585E+01 -.626E+01   0.493E+01 -.166E+01 0.280E+01
   -.508E+02 0.752E+02 0.928E+01   0.520E+02 -.804E+02 -.119E+02   -.121E+01 0.514E+01 0.261E+01
   -.416E+02 -.825E+02 0.811E+01   0.455E+02 0.861E+02 -.107E+02   -.391E+01 -.352E+01 0.261E+01
   -.909E+02 -.675E+01 0.100E+02   0.959E+02 0.517E+01 -.128E+02   -.497E+01 0.158E+01 0.275E+01
   0.512E+02 -.764E+02 0.870E+01   -.524E+02 0.815E+02 -.114E+02   0.119E+01 -.512E+01 0.266E+01
   0.381E+02 0.796E+02 0.374E+01   -.420E+02 -.831E+02 -.640E+01   0.391E+01 0.352E+01 0.266E+01
   0.931E+02 0.103E+03 -.409E+02   -.967E+02 -.109E+03 0.446E+02   0.359E+01 0.653E+01 -.375E+01
   -.455E+02 0.132E+03 -.375E+02   0.497E+02 -.138E+03 0.409E+02   -.416E+01 0.634E+01 -.347E+01
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 -----------------------------------------------------------------------------------------------
   -.311E+02 -.731E+01 -.260E+02   -.412E-12 -.114E-12 0.355E-12   0.311E+02 0.731E+01 0.260E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.64499     -9.16785    -13.57632         0.005323     -0.008405     -0.000243
     -1.99514     -9.34297    -13.57326         0.001395      0.002260      0.002341
     -0.02122     -6.30436    -13.58081        -0.000606      0.011036      0.000201
     -1.66462    -15.41921     -4.51989        -0.009002      0.005699     -0.002722
      1.64657    -15.43533     -4.52542         0.009703      0.006587      0.002157
     -0.02274    -18.66272     -4.53986         0.004328      0.003061      0.002475
      2.22110    -11.68150    -10.09087         0.009130      0.006972     -0.007699
     -4.04114     -8.22954    -10.15469        -0.006282     -0.001159     -0.006813
      1.95192     -4.56994    -10.21208        -0.002629      0.009151     -0.008840
     -2.13204    -12.82911     -1.09644         0.003833     -0.000085     -0.007914
      4.12246    -16.18647     -1.11361         0.005214      0.004782     -0.002045
     -1.96015    -19.86513     -1.08340         0.011624     -0.011667     -0.006142
      2.16429    -12.90254     -7.89597         0.006579      0.003529      0.003946
     -4.12128    -16.14769     -8.00470         0.000922      0.006552      0.007739
      1.94551    -19.86300     -7.98987        -0.007031     -0.006330      0.012579
     -2.06979    -11.60612    -17.00837        -0.015888      0.002767      0.007491
      4.10617     -8.30577    -17.00131        -0.001383     -0.000295      0.008383
     -1.89029     -4.55298    -17.01723         0.000035      0.002274      0.005157
     -2.12958    -12.78821     -7.94110         0.002330      0.001539      0.009384
      4.12814    -16.16525     -7.95273         0.005290      0.002583      0.003567
     -1.98269    -19.87030     -7.93166         0.013796     -0.014909      0.007376
      2.22278    -11.63348    -17.07291         0.004006      0.003865      0.006595
     -4.10043     -8.23494    -16.96784        -0.006088     -0.008512      0.014022
      1.96780     -4.58033    -16.96567        -0.006376      0.013401      0.004220
     -2.06961    -11.56437    -10.13764        -0.010724      0.004982     -0.002687
      4.09723     -8.29111    -10.14620         0.000955      0.005436     -0.003745
     -1.86257     -4.53006    -10.11298        -0.002080      0.001031     -0.006719
      2.16346    -12.85143     -1.16010         0.011303     -0.000632     -0.008045
     -4.09625    -16.14176     -1.04437         0.002716      0.001244     -0.003882
      1.91325    -19.86678     -1.07031        -0.001586     -0.002866     -0.004839
     -4.00120    -11.12707    -13.07993        -0.017686      0.004976     -0.021343
      0.53938    -21.29069     -4.10325        -0.016509     -0.012272     -0.019689
      1.27550    -11.92715     -9.60994         0.007936     -0.003001      0.000041
     -3.81870     -7.28490     -9.65966        -0.009264     -0.011091      0.001465
      2.65369     -5.23381     -9.70961         0.006818      0.008896      0.009058
     -1.18915    -12.55253     -0.62622        -0.011168     -0.001567     -0.013986
      3.88259    -17.12411     -0.61430         0.013627      0.016684      0.001086
     -2.66001    -19.19844     -0.58168         0.001167     -0.006245      0.001781
      1.24421    -12.59974     -8.39355         0.017346      0.001907     -0.001478
     -3.88607    -17.09817     -8.48148         0.000078     -0.000090      0.000853
      2.66884    -19.20277     -8.46677         0.006331      0.005522     -0.003106
     -1.14779    -11.88808    -17.51492        -0.003406     -0.004310     -0.001097
      3.88267     -7.35253    -17.47845        -0.001851      0.001301      0.004210
     -2.61102     -5.21496    -17.49540         0.009847      0.012096      0.007444
     -1.18313    -12.53582     -8.41776        -0.017397     -0.006671      0.012038
      3.90363    -17.11065     -8.44475         0.002518      0.009834      0.006084
     -2.67555    -19.20374     -8.44308        -0.007753      0.001871     -0.003135
      1.28052    -11.90271    -17.54817         0.008342     -0.003109      0.003727
     -3.86098     -7.29808    -17.46925         0.007192      0.007268     -0.002702
      2.67401     -5.24566    -17.45972        -0.000746      0.004166     -0.005683
     -1.15151    -11.86306     -9.63368        -0.002530     -0.006886      0.002220
      3.86587     -7.33790     -9.67224         0.008674     -0.019296     -0.010060
     -2.58576     -5.19243     -9.63884         0.012725      0.016583     -0.009280
      1.23904    -12.56567     -0.66084         0.012922      0.008181      0.005395
     -3.86839    -17.09209     -0.56329        -0.004201      0.015257     -0.006837
      2.63403    -19.20671     -0.58901        -0.006030     -0.008292      0.001093
      0.09567    -10.83107    -11.54359         0.002939     -0.009086      0.006294
      0.07759    -11.55825    -10.23828        -0.004986     -0.000628      0.001164
     -2.23459     -6.80090    -11.53780        -0.017618     -0.003834      0.014129
     -2.89364     -6.41388    -10.25540        -0.002732     -0.002596     -0.003396
      2.33300     -6.84975    -11.59844         0.005243      0.013366      0.016670
      2.97344     -6.46176    -10.30909         0.001278     -0.002159     -0.000258
     -0.00219    -13.67330     -2.53339        -0.002560      0.013160      0.011256
      0.01454    -12.90495     -1.25627        -0.007622     -0.000071      0.003119
      2.32245    -17.62941     -2.51383         0.000716     -0.009061      0.017132
      2.96338    -17.99540     -1.21618         0.000591     -0.006372     -0.001159
     -2.32515    -17.60502     -2.48368        -0.004609      0.001929     -0.007546
     -2.96897    -17.97011     -1.18546        -0.005604     -0.001832      0.002983
     -0.00877    -13.67102     -6.50956         0.003315      0.013580     -0.010464
      0.01538    -12.90927     -7.79073         0.000717     -0.000440     -0.000536
     -2.36325    -17.60083     -6.54386        -0.009402      0.000682     -0.006743
     -2.99377    -17.97457     -7.84574        -0.012551      0.008244     -0.008429
      2.30489    -17.60366     -6.57180         0.002350     -0.023735     -0.017315
      2.97669    -17.97979     -7.85082         0.000200      0.000639      0.000010
      0.08492    -10.81404    -15.61973         0.000094     -0.006079      0.009408
      0.07734    -11.55263    -16.91855         0.001787     -0.001742     -0.008491
      2.31719     -6.86169    -15.57912         0.015728      0.004998     -0.014364
      2.98046     -6.47512    -16.85689         0.001668     -0.001959      0.007106
     -2.28784     -6.80613    -15.58059        -0.011609      0.003266     -0.021026
     -2.93790     -6.42688    -16.86967        -0.002366     -0.008923      0.001230
      1.24133    -10.55318    -12.05820         0.000434     -0.010942      0.001078
     -2.50785     -7.93400    -12.03199        -0.011280     -0.001488      0.000742
      1.49940     -6.03483    -12.12412        -0.002864      0.009710      0.000683
     -1.13463    -13.98901     -3.03731        -0.009051      0.004422     -0.004927
      2.64381    -16.49723     -3.03342         0.011772      0.013316     -0.004501
     -1.48502    -18.41169     -2.97767        -0.009503     -0.007743     -0.003199
      1.11225    -14.00123     -5.99146         0.014403      0.005316      0.005568
     -2.67270    -16.46134     -6.03535         0.001887     -0.009537      0.003094
      1.44070    -18.39538     -6.09376         0.002605     -0.013122      0.002909
     -1.02896    -10.47534    -15.12473        -0.005863     -0.013075     -0.002058
      2.60774     -7.99587    -15.06574         0.011021     -0.003231      0.007503
     -1.45370     -5.97345    -15.06688         0.007956      0.010186      0.005037
     -1.14183    -13.98081     -6.00496        -0.009668      0.002102      0.000511
      2.64000    -16.48525     -6.03087         0.008415      0.017064      0.007337
     -1.55045    -18.41876     -6.01949         0.005278     -0.019051      0.001288
      1.22640    -10.55912    -15.08255        -0.010552     -0.006064     -0.005629
     -2.57844     -7.92835    -15.06941        -0.005504     -0.009056     -0.001880
      1.46976     -6.04965    -15.07190        -0.003133      0.013615      0.004224
     -1.01496    -10.52230    -12.06530        -0.007101     -0.000801      0.004049
      2.62629     -7.98710    -12.10271         0.007480     -0.011390     -0.004051
     -1.41627     -5.95913    -12.06483         0.004513      0.009382     -0.005988
      1.11971    -14.00182     -3.05006         0.017149      0.000735     -0.004718
     -2.65826    -16.48317     -3.01985        -0.001678     -0.007889      0.005041
      1.49550    -18.43891     -3.02697        -0.003773      0.000092      0.006912
     -0.01299     -8.21669    -13.57046        -0.002467      0.005556      0.002255
     -0.01580    -16.38369     -4.52018         0.010070     -0.000438      0.002276
     -3.58980    -10.37102    -13.51748        -0.018113     -0.016623      0.002231
      0.05506    -20.55964     -4.50787        -0.003186     -0.017997      0.000044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000437      0.001019      0.001366


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -801.54707956 eV

  energy  without entropy=     -801.54707956  energy(sigma->0) =     -801.54707956
 


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


    POTLOK:  cpu time    0.2388: real time    0.2388


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


 stress matrix after NEB project (eV)
     -0.16506      0.02582      0.00862
      0.02582     -0.14547     -0.00357
      0.00862     -0.00357      0.00177
  FORCES: max atom, RMS     0.029473    0.013964
  FORCE total and by dimension    0.145120    0.023735
  Stress total and by dimension    0.223422    0.165059
 writing wavefunctions
     LOOP+:  cpu time   70.5706: real time   70.7669
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.212   6.233   1.058   9.503
  2        2.187   6.231   0.992   9.410
  3        2.212   6.235   1.061   9.508
  4        2.212   6.232   1.058   9.502
  5        2.213   6.236   1.062   9.511
  6        2.187   6.230   0.990   9.407
  7        0.642   0.047   0.000   0.689
  8        0.641   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.640   0.047   0.000   0.688
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.688
 16        0.640   0.047   0.000   0.687
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.640   0.047   0.000   0.687
 22        0.642   0.047   0.000   0.689
 23        0.640   0.047   0.000   0.687
 24        0.642   0.047   0.000   0.690
 25        0.641   0.047   0.000   0.688
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.641   0.047   0.000   0.688
 31        0.625   0.125   0.000   0.750
 32        0.624   0.125   0.000   0.749
 33        0.872   1.770   0.000   2.642
 34        0.872   1.769   0.000   2.641
 35        0.872   1.769   0.000   2.641
 36        0.872   1.769   0.000   2.641
 37        0.872   1.771   0.000   2.643
 38        0.872   1.770   0.000   2.642
 39        0.872   1.769   0.000   2.641
 40        0.872   1.770   0.000   2.641
 41        0.872   1.769   0.000   2.641
 42        0.872   1.770   0.000   2.642
 43        0.872   1.769   0.000   2.641
 44        0.872   1.770   0.000   2.642
 45        0.872   1.769   0.000   2.641
 46        0.872   1.770   0.000   2.642
 47        0.872   1.769   0.000   2.642
 48        0.872   1.770   0.000   2.642
 49        0.872   1.769   0.000   2.641
 50        0.872   1.770   0.000   2.641
 51        0.872   1.770   0.000   2.642
 52        0.872   1.769   0.000   2.641
 53        0.872   1.770   0.000   2.642
 54        0.872   1.769   0.000   2.641
 55        0.872   1.770   0.000   2.642
 56        0.872   1.769   0.000   2.641
 57        0.862   1.693   0.000   2.555
 58        0.868   1.772   0.000   2.640
 59        0.863   1.692   0.000   2.555
 60        0.868   1.773   0.000   2.641
 61        0.862   1.688   0.000   2.550
 62        0.867   1.774   0.000   2.641
 63        0.862   1.688   0.000   2.550
 64        0.867   1.774   0.000   2.642
 65        0.863   1.693   0.000   2.555
 66        0.868   1.773   0.000   2.641
 67        0.862   1.692   0.000   2.554
 68        0.868   1.771   0.000   2.640
 69        0.862   1.688   0.000   2.550
 70        0.867   1.774   0.000   2.642
 71        0.862   1.692   0.000   2.554
 72        0.868   1.771   0.000   2.639
 73        0.863   1.693   0.000   2.555
 74        0.868   1.773   0.000   2.641
 75        0.862   1.693   0.000   2.555
 76        0.868   1.772   0.000   2.640
 77        0.862   1.688   0.000   2.550
 78        0.867   1.774   0.000   2.642
 79        0.863   1.692   0.000   2.554
 80        0.868   1.773   0.000   2.641
 81        1.569   3.589   0.000   5.158
 82        1.571   3.595   0.000   5.166
 83        1.569   3.592   0.000   5.161
 84        1.569   3.590   0.000   5.159
 85        1.569   3.592   0.000   5.161
 86        1.571   3.595   0.000   5.166
 87        1.569   3.593   0.000   5.163
 88        1.569   3.589   0.000   5.158
 89        1.571   3.595   0.000   5.166
 90        1.571   3.596   0.000   5.167
 91        1.569   3.591   0.000   5.160
 92        1.569   3.591   0.000   5.160
 93        1.569   3.590   0.000   5.159
 94        1.569   3.591   0.000   5.160
 95        1.571   3.597   0.000   5.168
 96        1.569   3.589   0.000   5.158
 97        1.571   3.596   0.000   5.167
 98        1.569   3.592   0.000   5.161
 99        1.571   3.596   0.000   5.167
100        1.569   3.591   0.000   5.160
101        1.569   3.590   0.000   5.159
102        1.569   3.593   0.000   5.162
103        1.569   3.589   0.000   5.158
104        1.571   3.594   0.000   5.165
105        1.573   3.497   0.000   5.070
106        1.573   3.497   0.000   5.070
107        1.560   3.561   0.000   5.121
108        1.560   3.561   0.000   5.121
------------------------------------------------
tot      115.497 223.145   6.221 344.862
 

 total amount of memory used by VASP on root node   179106. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      34280. kBytes
   fftplans  :      12883. kBytes
   grid      :      24186. kBytes
   one-center:        171. kBytes
   wavefun   :      77586. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      122.444
                            User time (sec):      121.015
                          System time (sec):        1.429
                         Elapsed time (sec):      124.822
  
                   Maximum memory used (kb):      356708.
                   Average memory used (kb):           0.
  
                          Minor page faults:        91435
                          Major page faults:            9
                 Voluntary context switches:         5788
