 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.11.26  00:35:43
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE V_sv 02Aug2007                
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE V_sv 02Aug2007                
   VRHFIN =V: p6 d4 s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1952.1149 eV,  143.4764 Ry                                         
                                                                                
   TITEL  = PAW_PBE V_sv 02Aug2007                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   50.941; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  263.673; ENMIN  =  197.755 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  526.568                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.430    radius for radial grids                                 
   RDEPT  =    1.870    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5360.7193   2.0000                                         
     2  0  0.50      -598.4546   2.0000                                         
     2  1  1.50      -499.0155   6.0000                                         
     3  0  0.50       -66.5711   2.0000                                         
     4  0  0.50        -3.8743   1.0000                                         
     3  1  1.50       -40.5282   6.0000                                         
     3  2  2.50        -2.4291   4.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -66.5711413     23  1.800                                             
     0     -3.8742736     23  2.300                                             
     1    -40.5282350     23  2.000                                             
     1      5.4423304     23  2.000                                             
     2     -2.4290848     23  2.300                                             
     2     -1.0472431     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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 Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE V_sv 02Aug2007                :
 energy of atom  2       EATOM=-1952.1149
 kinetic energy error for atom=    0.0065 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mg  V  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: Mg  V  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.746  0.748  0.749-  82 1.98  97 2.02  99 2.03 105 2.04  90 2.08   2 3.38
   2  0.507  0.748  0.749- 101 1.98  92 2.02  83 2.03 105 2.04  98 2.08   1 3.38
   3  0.257  0.253  0.251-  94 2.00 106 2.01  85 2.03  87 2.03 102 2.07   4 3.28
   4  0.489  0.254  0.251-  89 1.99 106 2.01 104 2.02  95 2.03  86 2.07   3 3.28
   5  0.744  0.511  0.751- 105 1.93  81 1.96 100 1.96  91 1.96  96 1.96
   6  0.244  0.511  0.251- 107 1.60  93 1.95  88 1.95  84 1.99 103 1.99 106 2.15
   7  0.943  0.379  0.564-  33 1.09
   8  0.680  0.947  0.560-  34 1.09
   9  0.378  0.675  0.557-  35 1.09
  10  0.052  0.621  0.066-  36 1.09
  11  0.321  0.054  0.060-  37 1.09
  12  0.624  0.326  0.060-  38 1.09
  13  0.053  0.323  0.443-  39 1.09
  14  0.325  0.619  0.436-  40 1.09
  15  0.625  0.055  0.439-  41 1.09
  16  0.951  0.673  0.941-  42 1.09
  17  0.674  0.378  0.936-  43 1.09
  18  0.375  0.945  0.939-  44 1.09
  19  0.057  0.618  0.436-  45 1.09
  20  0.321  0.053  0.440-  46 1.09
  21  0.624  0.324  0.442-  47 1.09
  22  0.948  0.377  0.936-  48 1.09
  23  0.679  0.947  0.940-  49 1.09
  24  0.376  0.674  0.940-  50 1.09
  25  0.948  0.675  0.557-  51 1.09
  26  0.677  0.380  0.563-  52 1.09
  27  0.376  0.945  0.561-  53 1.09
  28  0.049  0.325  0.060-  54 1.09
  29  0.326  0.622  0.065-  55 1.09
  30  0.625  0.055  0.061-  56 1.09
  31  0.665  0.671  0.825- 105 0.98
  32  0.330  0.339  0.179- 106 0.98
  33  0.969  0.431  0.536-   7 1.09  39 1.39  58 1.40
  34  0.602  0.971  0.534-   8 1.09  41 1.39  60 1.40
  35  0.431  0.598  0.532-   9 1.09  40 1.39  62 1.41
  36  0.029  0.568  0.037-  10 1.09  42 1.39  64 1.40
  37  0.399  0.030  0.033-  11 1.09  44 1.39  66 1.40
  38  0.571  0.402  0.033-  12 1.09  43 1.39  68 1.40
  39  0.029  0.400  0.469-  13 1.09  33 1.39  70 1.40
  40  0.401  0.567  0.464-  14 1.09  35 1.39  72 1.40
  41  0.571  0.030  0.466-  15 1.09  34 1.39  74 1.40
  42  0.974  0.597  0.967-  16 1.09  36 1.39  76 1.41
  43  0.598  0.430  0.964-  17 1.09  38 1.39  78 1.40
  44  0.429  0.970  0.966-  18 1.09  37 1.39  80 1.40
  45  0.032  0.566  0.465-  19 1.09  51 1.39  70 1.40
  46  0.400  0.029  0.467-  20 1.09  53 1.39  74 1.40
  47  0.571  0.400  0.468-  21 1.09  52 1.39  72 1.40
  48  0.971  0.430  0.964-  22 1.09  54 1.39  76 1.40
  49  0.601  0.971  0.966-  23 1.09  56 1.39  80 1.40
  50  0.429  0.597  0.967-  24 1.09  55 1.39  78 1.41
  51  0.972  0.598  0.532-  25 1.09  45 1.39  58 1.41
  52  0.600  0.431  0.535-  26 1.09  47 1.39  62 1.40
  53  0.430  0.970  0.534-  27 1.09  46 1.39  60 1.40
  54  0.027  0.401  0.034-  28 1.09  48 1.39  64 1.40
  55  0.402  0.569  0.036-  29 1.09  50 1.39  68 1.40
  56  0.571  0.030  0.033-  30 1.09  49 1.39  66 1.40
  57  0.874  0.566  0.639-  99 1.26  81 1.31  58 1.49
  58  0.940  0.530  0.568-  33 1.40  51 1.41  57 1.49
  59  0.564  0.874  0.639- 101 1.28  82 1.28  60 1.50
  60  0.531  0.940  0.568-  34 1.40  53 1.40  59 1.50
  61  0.560  0.566  0.639-  83 1.26 100 1.31  62 1.49
  62  0.530  0.530  0.568-  52 1.40  35 1.41  61 1.49
  63  0.119  0.435  0.144- 102 1.26  84 1.30  64 1.50
  64  0.057  0.470  0.070-  36 1.40  54 1.40  63 1.50
  65  0.436  0.127  0.138- 104 1.28  85 1.28  66 1.50
  66  0.470  0.060  0.067-  37 1.40  56 1.40  65 1.50
  67  0.444  0.436  0.143-  86 1.26 103 1.30  68 1.50
  68  0.472  0.471  0.070-  55 1.40  38 1.40  67 1.50
  69  0.128  0.430  0.361-  87 1.25  93 1.30  70 1.50
  70  0.062  0.467  0.433-  45 1.40  39 1.40  69 1.50
  71  0.442  0.431  0.361-  95 1.25  88 1.30  72 1.50
  72  0.471  0.468  0.432-  40 1.40  47 1.40  71 1.50
  73  0.437  0.125  0.361-  89 1.27  94 1.27  74 1.50
  74  0.470  0.059  0.433-  46 1.40  41 1.40  73 1.50
  75  0.882  0.562  0.858-  90 1.26  96 1.31  76 1.49
  76  0.944  0.528  0.931-  48 1.40  42 1.41  75 1.49
  77  0.556  0.562  0.857-  98 1.26  91 1.31  78 1.49
  78  0.527  0.528  0.930-  43 1.40  50 1.41  77 1.49
  79  0.564  0.873  0.862-  92 1.28  97 1.28  80 1.50
  80  0.530  0.940  0.932-  49 1.40  44 1.40  79 1.50
  81  0.844  0.502  0.670-  57 1.31   5 1.96
  82  0.658  0.848  0.667-  59 1.28   1 1.98
  83  0.496  0.656  0.666-  61 1.26   2 2.03
  84  0.149  0.501  0.171-  63 1.30   6 1.99
  85  0.342  0.154  0.165-  65 1.28   3 2.03
  86  0.511  0.349  0.172-  67 1.26   4 2.07
  87  0.149  0.341  0.334-  69 1.25   3 2.03
  88  0.347  0.495  0.332-  71 1.30   6 1.95
  89  0.504  0.153  0.334-  73 1.27   4 1.99
  90  0.860  0.650  0.829-  75 1.26   1 2.08
  91  0.651  0.497  0.828-  77 1.31   5 1.96
  92  0.498  0.844  0.835-  79 1.28   2 2.02
  93  0.158  0.494  0.332-  69 1.30   6 1.95
  94  0.343  0.152  0.334-  73 1.27   3 2.00
  95  0.509  0.342  0.333-  71 1.25   4 2.03
  96  0.852  0.497  0.828-  75 1.31   5 1.96
  97  0.658  0.845  0.835-  79 1.28   1 2.02
  98  0.490  0.650  0.828-  77 1.26   2 2.08
  99  0.850  0.656  0.667-  57 1.26   1 2.03
 100  0.655  0.502  0.669-  61 1.31   5 1.96
 101  0.497  0.847  0.667-  59 1.28   2 1.98
 102  0.140  0.348  0.172-  63 1.26   3 2.07
 103  0.349  0.502  0.171-  67 1.30   6 1.99
 104  0.503  0.154  0.165-  65 1.28   4 2.02
 105  0.669  0.662  0.769-  31 0.98   5 1.93   2 2.04   1 2.04
 106  0.328  0.342  0.234-  32 0.98   4 2.01   3 2.01   6 2.15
 107  0.181  0.638  0.250-   6 1.60
 

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
  0.035509 -0.019725  0.000037      1.000000
  0.000000  0.039639 -0.000081      1.000000
  0.035509  0.019914 -0.000044      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    264
   number of dos      NEDOS =    301   number of ions     NIONS =    107
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22523
   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 =               4   2  26  48  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.75, 12.44, 13.31 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.50, 24.89, 26.61 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   105 NGY =  107 NGZ =  130
 SYSTEM =  unknown system                          
 POSCAR =  Mg  V  H  C  O                          

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  26.18 26.83 32.53*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
   ROPT   =    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=  -0.453E-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 =  24.30 50.94  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   2.00 13.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     414.0000    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 =  0.95E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.04       195.96
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.836168  1.580129  9.512886  0.699177
  Thomas-Fermi vector in A             =   1.949848
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           57
 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 :     3107.02
      direct lattice vectors                 reciprocal lattice vectors
    14.081100000  0.000000000  0.000000000     0.071017179 -0.039450738  0.000073945
     7.007094908 12.613810103  0.000000000     0.000000000  0.079278187 -0.000162046
     0.001648667  0.035755780 17.492863380     0.000000000  0.000000000  0.057166170

  length of vectors
    14.081100000 14.429400000 17.492900000     0.081239189  0.079278353  0.057166170


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3107.02
      direct lattice vectors                 reciprocal lattice vectors
    14.081100000  0.000000000  0.000000000     0.071017179 -0.039450738  0.000073945
     7.007094908 12.613810103  0.000000000     0.000000000  0.079278187 -0.000162046
     0.001648667  0.035755780 17.492863380     0.000000000  0.000000000  0.057166170

  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
   0.03550859 -0.01972537  0.00003697       0.250
   0.00000000  0.03963909 -0.00008102       0.250
   0.03550859  0.01991372 -0.00004405       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) 
   0.74623123  0.74843837  0.74898601
   0.50650949  0.74816952  0.74874077
   0.25667626  0.25317935  0.25125503
   0.48894255  0.25396649  0.25100636
   0.74439389  0.51114153  0.75086564
   0.24420822  0.51101143  0.25111498
   0.94343994  0.37923249  0.56391797
   0.67988295  0.94670136  0.56043712
   0.37820341  0.67496464  0.55723181
   0.05238126  0.62094436  0.06560675
   0.32067640  0.05361344  0.06013767
   0.62429379  0.32598633  0.06041835
   0.05276561  0.32286304  0.44291948
   0.32480403  0.61906584  0.43604354
   0.62493744  0.05479155  0.43908478
   0.95114757  0.67312698  0.94094086
   0.67410581  0.37754817  0.93576618
   0.37502745  0.94547778  0.93922931
   0.05708477  0.61844811  0.43609556
   0.32145711  0.05282005  0.43987024
   0.62362558  0.32372293  0.44189792
   0.94780092  0.37688625  0.93574732
   0.67912321  0.94671173  0.93965291
   0.37574129  0.67363852  0.94031375
   0.94804987  0.67480837  0.55726268
   0.67727198  0.37962771  0.56293357
   0.37619548  0.94475366  0.56121572
   0.04914668  0.32488233  0.06029888
   0.32618238  0.62189482  0.06507511
   0.62453628  0.05487757  0.06054298
   0.66477303  0.67124887  0.82487811
   0.33014396  0.33863609  0.17867401
   0.96897455  0.43090883  0.53579622
   0.60151747  0.97068225  0.53357702
   0.43096438  0.59798120  0.53162480
   0.02939399  0.56803711  0.03657320
   0.39888447  0.02967753  0.03309350
   0.57067721  0.40187011  0.03347079
   0.02932521  0.39964866  0.46867170
   0.40149327  0.56699639  0.46440596
   0.57137883  0.03004647  0.46648395
   0.97350172  0.59686790  0.96744310
   0.59804788  0.43045203  0.96431497
   0.42882827  0.97017571  0.96621746
   0.03233018  0.56642725  0.46466035
   0.39969500  0.02893139  0.46691727
   0.57068447  0.40034615  0.46788852
   0.97114809  0.42974538  0.96441272
   0.60071321  0.97087508  0.96644955
   0.42924860  0.59749630  0.96697948
   0.97201854  0.59766891  0.53188148
   0.60015618  0.43134548  0.53502047
   0.42979947  0.96958303  0.53400406
   0.02708816  0.40090989  0.03352624
   0.40191016  0.56890954  0.03616332
   0.57071172  0.03038723  0.03331587
   0.87426004  0.56619651  0.63946935
   0.94018400  0.53009108  0.56807109
   0.56410835  0.87429104  0.63902460
   0.53085378  0.94017403  0.56783385
   0.56028707  0.56619303  0.63902117
   0.53023464  0.53031924  0.56756574
   0.11933199  0.43549541  0.14357398
   0.05673522  0.46968969  0.07001369
   0.43617856  0.12679126  0.13813633
   0.46963430  0.06015071  0.06713138
   0.44383760  0.43647362  0.14332302
   0.47243253  0.47069796  0.06978617
   0.12757223  0.42987681  0.36093462
   0.06160541  0.46693883  0.43271989
   0.44193621  0.43068742  0.36051845
   0.47121334  0.46768387  0.43222426
   0.43692377  0.12545525  0.36137480
   0.47033390  0.05945374  0.43270846
   0.88194519  0.56201147  0.85759716
   0.94415723  0.52791110  0.93074985
   0.55570341  0.56217756  0.85717699
   0.52732252  0.52841939  0.93042629
   0.56384309  0.87292777  0.86209557
   0.52999142  0.94030275  0.93242711
   0.84410552  0.50170177  0.66951761
   0.65777464  0.84763950  0.66664158
   0.49566539  0.65550958  0.66609164
   0.14881571  0.50125036  0.17125041
   0.34209093  0.15382853  0.16518108
   0.51100092  0.34888517  0.17196556
   0.14905370  0.34142672  0.33388187
   0.34744968  0.49481130  0.33153177
   0.50351484  0.15265626  0.33373324
   0.86003244  0.65023245  0.82899521
   0.65068159  0.49696811  0.82780158
   0.49760359  0.84449369  0.83502624
   0.15788707  0.49418902  0.33179474
   0.34329663  0.15181116  0.33401278
   0.50859345  0.34232234  0.33340053
   0.85192808  0.49683647  0.82809427
   0.65843020  0.84478256  0.83519889
   0.48979350  0.65021283  0.82836353
   0.84998631  0.65550829  0.66654554
   0.65454296  0.50162043  0.66912773
   0.49748657  0.84710463  0.66683251
   0.13971054  0.34776438  0.17217193
   0.34874863  0.50192039  0.17092285
   0.50290450  0.15442479  0.16514906
   0.66930550  0.66207381  0.76929315
   0.32837989  0.34235495  0.23436015
   0.18087576  0.63762214  0.24962294
 
 position of ions in cartesian coordinates  (Angst):
  15.75337000  9.46744000 13.10191000
  12.37594000  9.46404000 13.09762000
   5.38875000  3.20254000  4.39517000
   8.66483000  3.21246000  4.39082000
  14.06474000  6.47429000 13.13479000
   7.01984000  6.45478000  4.39272000
  15.94292000  4.80373000  9.86454000
  16.20805000 11.96155000  9.80365000
  10.05598000  8.53380000  9.74758000
   5.08871000  7.83482000  1.14765000
   4.89125000  0.67842000  1.05198000
  11.07506000  4.11409000  1.05689000
   3.00606000  4.08837000  7.74793000
   8.91217000  7.82437000  7.62765000
   9.18446000  0.70683000  7.68085000
  18.11142000  8.52434000 16.45975000
  12.13921000  4.79578000 16.36923000
  11.90740000 11.95966000 16.42981000
   5.13806000  7.81658000  7.62856000
   4.89731000  0.68199000  7.69459000
  11.05042000  4.09918000  7.73006000
  15.98850000  4.78743000 16.36890000
  16.19805000 11.97524000 16.43722000
  10.01265000  8.53077000 16.44878000
  18.07895000  8.53183000  9.74812000
  12.19775000  4.80868000  9.84732000
  11.91815000 11.93701000  9.81727000
   2.96862000  4.10016000  1.05480000
   8.95079000  7.84679000  1.13835000
   9.17879000  0.69438000  1.05907000
  14.06560000  8.49650000 14.42948000
   7.02194000  4.27788000  3.12552000
  16.66453000  5.45456000  9.37261000
  15.27257000 12.26308000  9.33379000
  10.25944000  7.56183000  9.29964000
   4.39425000  7.16642000  0.63977000
   5.82474000  0.37553000  0.57890000
  10.85176000  5.07031000  0.58550000
   3.21408000  5.05785000  8.19841000
   9.62723000  7.16859000  8.12379000
   8.25695000  0.39568000  8.16014000
  17.89188000  7.56337000 16.92335000
  11.43898000  5.46412000 16.86863000
  12.83808000 12.27216000 16.90191000
   4.42502000  7.16142000  8.12824000
   5.83164000  0.38163000  8.16772000
  10.84190000  5.06662000  8.18471000
  16.68769000  5.45521000 16.87034000
  15.26331000 12.28099000 16.90597000
  10.23260000  7.57128000 16.91524000
  17.87589000  7.55790000  9.30413000
  11.47422000  5.46004000  9.35904000
  12.84689000 12.24923000  9.34126000
   3.19070000  5.05820000  0.58647000
   9.64580000  7.17741000  0.63260000
   8.24923000  0.38449000  0.58279000
  16.27899000  7.16476000 11.18615000
  16.95416000  6.70678000  9.93719000
  14.07056000 11.05099000 11.17837000
  14.06383000 11.87948000  9.93304000
  11.85788000  7.16470000 11.17831000
  11.18322000  6.70964000  9.92835000
   4.73212000  5.49839000  2.51152000
   4.09017000  5.92708000  1.22474000
   7.03054000  1.60426000  2.41640000
   7.03456000  0.76113000  1.17432000
   9.30837000  5.51072000  2.50713000
   9.95071000  5.93979000  1.22076000
   4.80914000  5.43529000  6.31378000
   4.14007000  5.90535000  7.56951000
   9.24141000  5.44550000  6.30650000
   9.91302000  5.91473000  7.56084000
   7.03204000  1.59539000  6.32148000
   7.04013000  0.76541000  7.56931000
  16.35824000  7.11977000 15.00183000
  16.99543000  6.69225000 16.28148000
  11.76556000  7.12185000 14.99448000
  11.12950000  6.69865000 16.27582000
  14.05764000 11.04177000 15.08052000
  14.05319000 11.89414000 16.31082000
  15.40251000  6.35231000 11.71178000
  15.20278000 10.71580000 11.66147000
  11.57383000  8.29229000 11.65185000
   5.60808000  6.32880000  2.99566000
   5.89518000  1.94627000  2.88949000
   9.64041000  4.40692000  3.00817000
   4.49180000  4.31863000  5.84055000
   8.36021000  6.25331000  5.79944000
   8.16027000  1.93751000  5.83795000
  16.66781000  8.23155000 14.50150000
  12.64598000  6.29826000 14.48062000
  12.92563000 10.68214000 14.60700000
   5.68660000  6.24547000  5.80404000
   5.89830000  1.92686000  5.84284000
   9.56079000  4.32991000  5.83213000
  15.47883000  6.29661000 14.48574000
  15.19227000 10.68579000 14.61002000
  11.45430000  8.23128000 14.49045000
  16.56305000  8.29229000 11.65979000
  12.73269000  6.35127000 11.70496000
  12.94200000 10.70906000 11.66481000
   4.40438000  4.39279000  3.01178000
   8.42805000  6.33724000  2.98993000
   8.16379000  1.95379000  2.88893000
  14.06504000  8.37878000 13.45714000
   7.02325000  4.32678000  4.09963000
   7.01522000  8.05177000  4.36662000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   83653
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:   83676
 k-point  3 :   0.0000 0.5000-0.0000  plane waves:   83692
 k-point  4 :   0.5000 0.5000-0.0000  plane waves:   83696

 maximum and minimum number of plane-waves per node :      7011     6921

 maximum number of plane-waves:     83696
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   32
   IXMIN=  -26   IYMIN=  -27   IZMIN=  -32

 NGX is ok and might be reduce to 106
 NGY is ok and might be reduce to 108
 NGZ is ok and might be reduce to 130

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


 total amount of memory used by VASP on root node   191749. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32107. kBytes
   fftplans  :       9846. kBytes
   grid      :      29901. kBytes
   one-center:        279. kBytes
   wavefun   :      89616. kBytes
 
     INWAV:  cpu time   10.0085: real time   11.0338
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 65
  (NGX  =216   NGY  =216   NGZ  =280)
  gives a total of 182585 points

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


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


 Maximum index for augmentation-charges          639 (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    0.0050: real time    0.0050


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


    POTLOK:  cpu time    0.4297: real time    0.4297
    SETDIJ:  cpu time    0.0231: real time    0.0232
    TRIAL :  cpu time   11.9514: real time   11.9679
    CORREC:  cpu time    3.4435: real time    3.4446
    CHARGE:  cpu time    0.7284: real time    0.7287
    --------------------------------------------
      LOOP:  cpu time   16.6064: real time   16.6255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7599867E+03  (-0.4709490E-03)
 number of electron     414.0000002 magnetization       2.0000001
 augmentation part       31.9276544 magnetization       1.1162921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.14790330
  Ewald energy   TEWEN  =     17247.47666627
  -Hartree energ DENC   =    -37608.20396523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1445.96965328
  PAW double counting   =     38334.61745966   -38253.66697085
  entropy T*S    EENTRO =        -0.00210369
  eigenvalues    EBANDS =     -5244.16342659
  atomic energy  EATOM  =     23057.83806534
  ---------------------------------------------------
  free energy    TOTEN  =      -759.98666938 eV

  energy without entropy =     -759.98456568  energy(sigma->0) =     -759.98561753


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




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


    POTLOK:  cpu time    0.4271: real time    0.4277
    SETDIJ:  cpu time    0.0230: real time    0.0230
    TRIAL :  cpu time   11.9797: real time   11.9834
    CORREC:  cpu time    3.4408: real time    3.4419
    CHARGE:  cpu time    0.7285: real time    0.7287
    --------------------------------------------
      LOOP:  cpu time   16.6000: real time   16.6057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6405562E-03  (-0.5870110E-04)
 number of electron     414.0000002 magnetization       2.0000001
 augmentation part       31.9275653 magnetization       1.1161988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.14790330
  Ewald energy   TEWEN  =     17247.47666627
  -Hartree energ DENC   =    -37608.18119603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1445.96669728
  PAW double counting   =     38334.61226434   -38253.66262195
  entropy T*S    EENTRO =        -0.00212091
  eigenvalues    EBANDS =     -5244.18298479
  atomic energy  EATOM  =     23057.83806534
  ---------------------------------------------------
  free energy    TOTEN  =      -759.98730993 eV

  energy without entropy =     -759.98518903  energy(sigma->0) =     -759.98624948


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




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


    POTLOK:  cpu time    0.4283: real time    0.4284
    SETDIJ:  cpu time    0.0229: real time    0.0229
    TRIAL :  cpu time   11.9696: real time   11.9747
    CORREC:  cpu time    3.4440: real time    3.4451
    CHARGE:  cpu time    0.7283: real time    0.7286
    --------------------------------------------
      LOOP:  cpu time   16.5937: real time   16.6003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7804464E-04  (-0.7830456E-05)
 number of electron     414.0000002 magnetization       2.0000001
 augmentation part       31.9275284 magnetization       1.1161606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.14790330
  Ewald energy   TEWEN  =     17247.47666627
  -Hartree energ DENC   =    -37608.17301288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1445.96564465
  PAW double counting   =     38334.61084477   -38253.66150794
  entropy T*S    EENTRO =        -0.00212793
  eigenvalues    EBANDS =     -5244.18987057
  atomic energy  EATOM  =     23057.83806534
  ---------------------------------------------------
  free energy    TOTEN  =      -759.98738798 eV

  energy without entropy =     -759.98526005  energy(sigma->0) =     -759.98632401


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




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


    POTLOK:  cpu time    0.4279: real time    0.4280
    SETDIJ:  cpu time    0.0235: real time    0.0235
    TRIAL :  cpu time   11.9790: real time   11.9832
    CORREC:  cpu time    3.4402: real time    3.4411
    CHARGE:  cpu time    0.7262: real time    0.7264
    --------------------------------------------
      LOOP:  cpu time   16.5974: real time   16.6027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9036146E-05  (-0.2558719E-06)
 number of electron     414.0000002 magnetization       2.0000001
 augmentation part       31.9275201 magnetization       1.1161531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.14790330
  Ewald energy   TEWEN  =     17247.47666627
  -Hartree energ DENC   =    -37608.16940313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1445.96521372
  PAW double counting   =     38334.61038130   -38253.66117018
  entropy T*S    EENTRO =        -0.00212938
  eigenvalues    EBANDS =     -5244.19292570
  atomic energy  EATOM  =     23057.83806534
  ---------------------------------------------------
  free energy    TOTEN  =      -759.98739701 eV

  energy without entropy =     -759.98526764  energy(sigma->0) =     -759.98633233


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




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


    POTLOK:  cpu time    0.4279: real time    0.4282
    SETDIJ:  cpu time    0.0227: real time    0.0226
    TRIAL :  cpu time   11.9847: real time   11.9886
    CORREC:  cpu time    3.4299: real time    3.4310
    CHARGE:  cpu time    0.7230: real time    0.7233
    --------------------------------------------
      LOOP:  cpu time   16.5887: real time   16.5943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2607776E-06  (-0.5292399E-06)
 number of electron     414.0000002 magnetization       2.0000001
 augmentation part       31.9274849 magnetization       1.1161425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.14790330
  Ewald energy   TEWEN  =     17247.47666627
  -Hartree energ DENC   =    -37608.16817716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1445.96512734
  PAW double counting   =     38334.61028053   -38253.66109437
  entropy T*S    EENTRO =        -0.00213304
  eigenvalues    EBANDS =     -5244.19403914
  atomic energy  EATOM  =     23057.83806534
  ---------------------------------------------------
  free energy    TOTEN  =      -759.98739728 eV

  energy without entropy =     -759.98526424  energy(sigma->0) =     -759.98633076


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


  average scaling for gradient   0.9134


 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.9956  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -43.1538       2 -43.1357       3 -42.6594       4 -42.6442       5 -84.0456
       6 -85.2115       7 -40.4449       8 -39.8988       9 -40.3508      10 -40.3203
      11 -39.9086      12 -40.3304      13 -40.3105      14 -40.3318      15 -39.8452
      16 -40.3773      17 -40.4712      18 -39.9691      19 -40.3311      20 -39.8454
      21 -40.3076      22 -40.4721      23 -39.9694      24 -40.3777      25 -40.3517
      26 -40.4444      27 -39.8967      28 -40.3327      29 -40.3233      30 -39.9064
      31 -43.6717      32 -42.8235      33 -57.2961      34 -56.7247      35 -57.2592
      36 -57.2517      37 -56.7668      38 -57.2506      39 -57.2298      40 -57.2502
      41 -56.6954      42 -57.2810      43 -57.3226      44 -56.8013      45 -57.2506
      46 -56.6953      47 -57.2275      48 -57.3237      49 -56.8016      50 -57.2818
      51 -57.2611      52 -57.2946      53 -56.7228      54 -57.2528      55 -57.2532
      56 -56.7656      57 -60.2677      58 -57.5940      59 -59.4724      60 -56.9556
      61 -60.2644      62 -57.5916      63 -60.0784      64 -57.5608      65 -59.3553
      66 -56.9892      67 -60.0763      68 -57.5604      69 -60.1102      70 -57.5543
      71 -60.1085      72 -57.5524      73 -59.2864      74 -56.9132      75 -60.3163
      76 -57.6211      77 -60.3168      78 -57.6205      79 -59.5870      80 -57.0427
      81 -79.1602      82 -77.9732      83 -78.7397      84 -78.9355      85 -77.8206
      86 -78.5028      87 -78.5387      88 -79.0238      89 -77.7679      90 -78.7684
      91 -79.2092      92 -78.0750      93 -79.0246      94 -77.7678      95 -78.5370
      96 -79.2074      97 -78.0763      98 -78.7693      99 -78.7427     100 -79.1572
     101 -77.9727     102 -78.5050     103 -78.9336     104 -77.8201     105 -79.3885
     106 -78.1090     107 -78.6150
 
 
 
 E-fermi :  -2.8642     XC(G=0):  -3.9613     alpha+bet : -2.8123


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.9174      1.00000
      2     -68.5576      1.00000
      3     -42.8063      1.00000
      4     -42.7854      1.00000
      5     -42.7291      1.00000
      6     -42.4689      1.00000
      7     -42.4568      1.00000
      8     -42.3010      1.00000
      9     -25.5057      1.00000
     10     -25.4104      1.00000
     11     -25.3464      1.00000
     12     -25.3422      1.00000
     13     -25.3000      1.00000
     14     -25.2238      1.00000
     15     -25.1354      1.00000
     16     -25.1231      1.00000
     17     -24.6718      1.00000
     18     -24.5336      1.00000
     19     -24.4311      1.00000
     20     -24.3372      1.00000
     21     -23.4941      1.00000
     22     -23.2441      1.00000
     23     -23.1256      1.00000
     24     -23.0943      1.00000
     25     -23.0799      1.00000
     26     -23.0746      1.00000
     27     -22.9776      1.00000
     28     -22.9274      1.00000
     29     -22.9254      1.00000
     30     -22.4102      1.00000
     31     -22.3658      1.00000
     32     -22.2498      1.00000
     33     -22.1472      1.00000
     34     -22.0590      1.00000
     35     -20.3448      1.00000
     36     -19.8208      1.00000
     37     -19.8191      1.00000
     38     -19.8016      1.00000
     39     -19.8000      1.00000
     40     -19.3136      1.00000
     41     -19.2436      1.00000
     42     -17.5068      1.00000
     43     -17.4858      1.00000
     44     -17.4672      1.00000
     45     -17.4612      1.00000
     46     -16.9203      1.00000
     47     -16.9084      1.00000
     48     -16.9068      1.00000
     49     -16.8886      1.00000
     50     -16.8864      1.00000
     51     -16.8446      1.00000
     52     -16.4249      1.00000
     53     -16.3563      1.00000
     54     -14.8441      1.00000
     55     -14.7316      1.00000
     56     -14.7070      1.00000
     57     -14.6676      1.00000
     58     -14.1051      1.00000
     59     -13.9911      1.00000
     60     -13.4019      1.00000
     61     -13.3792      1.00000
     62     -13.3627      1.00000
     63     -13.3622      1.00000
     64     -13.0070      1.00000
     65     -12.8839      1.00000
     66     -12.8135      1.00000
     67     -12.6824      1.00000
     68     -12.6206      1.00000
     69     -12.5549      1.00000
     70     -12.1594      1.00000
     71     -12.0216      1.00000
     72     -12.0163      1.00000
     73     -11.9802      1.00000
     74     -11.9568      1.00000
     75     -11.7684      1.00000
     76     -11.4799      1.00000
     77     -11.3952      1.00000
     78     -11.3805      1.00000
     79     -11.1386      1.00000
     80     -11.1065      1.00000
     81     -11.0648      1.00000
     82     -11.0134      1.00000
     83     -10.8546      1.00000
     84     -10.7456      1.00000
     85     -10.6996      1.00000
     86     -10.6710      1.00000
     87     -10.5175      1.00000
     88     -10.3370      1.00000
     89     -10.2812      1.00000
     90     -10.2154      1.00000
     91     -10.2052      1.00000
     92     -10.1795      1.00000
     93     -10.1237      1.00000
     94     -10.0590      1.00000
     95      -9.9686      1.00000
     96      -9.9500      1.00000
     97      -9.8727      1.00000
     98      -9.7729      1.00000
     99      -9.6837      1.00000
    100      -9.6691      1.00000
    101      -9.5073      1.00000
    102      -9.4854      1.00000
    103      -9.4446      1.00000
    104      -9.4184      1.00000
    105      -9.3301      1.00000
    106      -9.2461      1.00000
    107      -9.2294      1.00000
    108      -9.2018      1.00000
    109      -9.1980      1.00000
    110      -9.1779      1.00000
    111      -9.1387      1.00000
    112      -9.1347      1.00000
    113      -9.1197      1.00000
    114      -9.0957      1.00000
    115      -9.0906      1.00000
    116      -9.0296      1.00000
    117      -9.0140      1.00000
    118      -8.9003      1.00000
    119      -8.8955      1.00000
    120      -8.7872      1.00000
    121      -8.6803      1.00000
    122      -8.6093      1.00000
    123      -8.6020      1.00000
    124      -8.5982      1.00000
    125      -8.5770      1.00000
    126      -8.5764      1.00000
    127      -8.5508      1.00000
    128      -8.5468      1.00000
    129      -8.5058      1.00000
    130      -8.3829      1.00000
    131      -8.2738      1.00000
    132      -8.2283      1.00000
    133      -8.1769      1.00000
    134      -8.1366      1.00000
    135      -8.0723      1.00000
    136      -7.9246      1.00000
    137      -7.7387      1.00000
    138      -7.7172      1.00000
    139      -7.6433      1.00000
    140      -7.6100      1.00000
    141      -7.4637      1.00000
    142      -7.3367      1.00000
    143      -7.3013      1.00000
    144      -7.2544      1.00000
    145      -7.1609      1.00000
    146      -7.1130      1.00000
    147      -6.9882      1.00000
    148      -6.8659      1.00000
    149      -6.8433      1.00000
    150      -6.7324      1.00000
    151      -6.6867      1.00000
    152      -6.6303      1.00000
    153      -6.6007      1.00000
    154      -6.5684      1.00000
    155      -6.5665      1.00000
    156      -6.5442      1.00000
    157      -6.5334      1.00000
    158      -6.4735      1.00000
    159      -6.4014      1.00000
    160      -6.2213      1.00000
    161      -6.0784      1.00000
    162      -6.0564      1.00000
    163      -6.0047      1.00000
    164      -6.0014      1.00000
    165      -5.8197      1.00000
    166      -5.8047      1.00000
    167      -5.7563      1.00000
    168      -5.6472      1.00000
    169      -5.6084      1.00000
    170      -5.5857      1.00000
    171      -5.5757      1.00000
    172      -5.5287      1.00000
    173      -5.4485      1.00000
    174      -5.4267      1.00000
    175      -5.2549      1.00000
    176      -5.2512      1.00000
    177      -5.2251      1.00000
    178      -5.1899      1.00000
    179      -5.1626      1.00000
    180      -5.1168      1.00000
    181      -5.0295      1.00000
    182      -4.9882      1.00000
    183      -4.9561      1.00000
    184      -4.9251      1.00000
    185      -4.9043      1.00000
    186      -4.8706      1.00000
    187      -4.8513      1.00000
    188      -4.8291      1.00000
    189      -4.8133      1.00000
    190      -4.7996      1.00000
    191      -4.7841      1.00000
    192      -4.7825      1.00000
    193      -4.7562      1.00000
    194      -4.7217      1.00000
    195      -4.7066      1.00000
    196      -4.6999      1.00000
    197      -4.6258      1.00000
    198      -4.5842      1.00000
    199      -4.4871      1.00000
    200      -4.3754      1.00000
    201      -4.3475      1.00000
    202      -4.3348      1.00000
    203      -4.2961      1.00000
    204      -4.2423      1.00000
    205      -4.2292      1.00000
    206      -4.0542      1.00000
    207      -3.0861      1.00000
    208      -2.8737      0.77713
    209      -2.8573      0.26038
    210      -2.5734      0.00000
    211      -1.3932      0.00000
    212      -1.3135      0.00000
    213      -1.2145      0.00000
    214      -1.1080      0.00000
    215      -1.0482      0.00000
    216      -0.9748      0.00000
    217      -0.9372      0.00000
    218      -0.5631      0.00000
    219      -0.5096      0.00000
    220      -0.3732      0.00000
    221      -0.0806      0.00000
    222       0.3323      0.00000
    223       0.3554      0.00000
    224       0.3967      0.00000
    225       0.4241      0.00000
    226       0.6568      0.00000
    227       0.6889      0.00000
    228       0.7193      0.00000
    229       0.8236      0.00000
    230       0.8986      0.00000
    231       0.9065      0.00000
    232       0.9551      0.00000
    233       1.1356      0.00000
    234       1.2402      0.00000
    235       1.3605      0.00000
    236       1.5113      0.00000
    237       1.5771      0.00000
    238       1.6624      0.00000
    239       1.7347      0.00000
    240       1.7617      0.00000
    241       1.9139      0.00000
    242       1.9505      0.00000
    243       2.0831      0.00000
    244       2.1083      0.00000
    245       2.1882      0.00000
    246       2.2507      0.00000
    247       2.2521      0.00000
    248       2.3172      0.00000
    249       2.3554      0.00000
    250       2.4330      0.00000
    251       2.4695      0.00000
    252       2.5470      0.00000
    253       2.5623      0.00000
    254       2.5829      0.00000
    255       2.5907      0.00000
    256       2.6097      0.00000
    257       2.6564      0.00000
    258       2.7349      0.00000
    259       2.7499      0.00000
    260       2.9598      0.00000
    261       3.0390      0.00000
    262       3.1050      0.00000
    263       3.2138      0.00000
    264       3.3056      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.9174      1.00000
      2     -68.5576      1.00000
      3     -42.8063      1.00000
      4     -42.7854      1.00000
      5     -42.7291      1.00000
      6     -42.4689      1.00000
      7     -42.4568      1.00000
      8     -42.3010      1.00000
      9     -25.5057      1.00000
     10     -25.4104      1.00000
     11     -25.3464      1.00000
     12     -25.3422      1.00000
     13     -25.3000      1.00000
     14     -25.2238      1.00000
     15     -25.1355      1.00000
     16     -25.1231      1.00000
     17     -24.6718      1.00000
     18     -24.5336      1.00000
     19     -24.4311      1.00000
     20     -24.3372      1.00000
     21     -23.4941      1.00000
     22     -23.2441      1.00000
     23     -23.1256      1.00000
     24     -23.0943      1.00000
     25     -23.0799      1.00000
     26     -23.0746      1.00000
     27     -22.9776      1.00000
     28     -22.9274      1.00000
     29     -22.9254      1.00000
     30     -22.4102      1.00000
     31     -22.3658      1.00000
     32     -22.2498      1.00000
     33     -22.1472      1.00000
     34     -22.0590      1.00000
     35     -20.3448      1.00000
     36     -19.8202      1.00000
     37     -19.8195      1.00000
     38     -19.8012      1.00000
     39     -19.8006      1.00000
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 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -68.5576      1.00000
      3     -42.8063      1.00000
      4     -42.7854      1.00000
      5     -42.7291      1.00000
      6     -42.4689      1.00000
      7     -42.4568      1.00000
      8     -42.3010      1.00000
      9     -25.5057      1.00000
     10     -25.4104      1.00000
     11     -25.3464      1.00000
     12     -25.3422      1.00000
     13     -25.3000      1.00000
     14     -25.2238      1.00000
     15     -25.1354      1.00000
     16     -25.1231      1.00000
     17     -24.6718      1.00000
     18     -24.5336      1.00000
     19     -24.4311      1.00000
     20     -24.3372      1.00000
     21     -23.4941      1.00000
     22     -23.2442      1.00000
     23     -23.1256      1.00000
     24     -23.0943      1.00000
     25     -23.0799      1.00000
     26     -23.0746      1.00000
     27     -22.9776      1.00000
     28     -22.9274      1.00000
     29     -22.9254      1.00000
     30     -22.4102      1.00000
     31     -22.3658      1.00000
     32     -22.2498      1.00000
     33     -22.1472      1.00000
     34     -22.0590      1.00000
     35     -20.3448      1.00000
     36     -19.8208      1.00000
     37     -19.8191      1.00000
     38     -19.8016      1.00000
     39     -19.8000      1.00000
     40     -19.3136      1.00000
     41     -19.2436      1.00000
     42     -17.5068      1.00000
     43     -17.4858      1.00000
     44     -17.4672      1.00000
     45     -17.4612      1.00000
     46     -16.9200      1.00000
     47     -16.9088      1.00000
     48     -16.9068      1.00000
     49     -16.8885      1.00000
     50     -16.8864      1.00000
     51     -16.8448      1.00000
     52     -16.4249      1.00000
     53     -16.3563      1.00000
     54     -14.8429      1.00000
     55     -14.7315      1.00000
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     59     -13.9932      1.00000
     60     -13.4026      1.00000
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     64     -12.9991      1.00000
     65     -12.8859      1.00000
     66     -12.8161      1.00000
     67     -12.6813      1.00000
     68     -12.6159      1.00000
     69     -12.5486      1.00000
     70     -12.1799      1.00000
     71     -12.0165      1.00000
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     80     -11.1006      1.00000
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     84     -10.7320      1.00000
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     86     -10.5442      1.00000
     87     -10.5051      1.00000
     88     -10.4073      1.00000
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     92     -10.1714      1.00000
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    222       0.3315      0.00000
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    224       0.4012      0.00000
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    240       1.6782      0.00000
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    242       1.8679      0.00000
    243       2.0053      0.00000
    244       2.0425      0.00000
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    246       2.1390      0.00000
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    260       3.0081      0.00000
    261       3.0321      0.00000
    262       3.1100      0.00000
    263       3.1840      0.00000
    264       3.3108      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -68.9174      1.00000
      2     -68.5576      1.00000
      3     -42.8063      1.00000
      4     -42.7854      1.00000
      5     -42.7291      1.00000
      6     -42.4689      1.00000
      7     -42.4568      1.00000
      8     -42.3010      1.00000
      9     -25.5057      1.00000
     10     -25.4104      1.00000
     11     -25.3464      1.00000
     12     -25.3422      1.00000
     13     -25.3000      1.00000
     14     -25.2238      1.00000
     15     -25.1355      1.00000
     16     -25.1232      1.00000
     17     -24.6718      1.00000
     18     -24.5336      1.00000
     19     -24.4311      1.00000
     20     -24.3372      1.00000
     21     -23.4941      1.00000
     22     -23.2442      1.00000
     23     -23.1256      1.00000
     24     -23.0943      1.00000
     25     -23.0799      1.00000
     26     -23.0746      1.00000
     27     -22.9776      1.00000
     28     -22.9274      1.00000
     29     -22.9254      1.00000
     30     -22.4102      1.00000
     31     -22.3658      1.00000
     32     -22.2498      1.00000
     33     -22.1472      1.00000
     34     -22.0590      1.00000
     35     -20.3448      1.00000
     36     -19.8202      1.00000
     37     -19.8195      1.00000
     38     -19.8012      1.00000
     39     -19.8006      1.00000
     40     -19.3136      1.00000
     41     -19.2436      1.00000
     42     -17.4975      1.00000
     43     -17.4942      1.00000
     44     -17.4658      1.00000
     45     -17.4637      1.00000
     46     -16.9201      1.00000
     47     -16.9081      1.00000
     48     -16.9072      1.00000
     49     -16.8878      1.00000
     50     -16.8873      1.00000
     51     -16.8447      1.00000
     52     -16.4249      1.00000
     53     -16.3563      1.00000
     54     -14.7953      1.00000
     55     -14.7829      1.00000
     56     -14.6907      1.00000
     57     -14.6848      1.00000
     58     -14.1062      1.00000
     59     -13.9921      1.00000
     60     -13.3926      1.00000
     61     -13.3903      1.00000
     62     -13.3667      1.00000
     63     -13.3658      1.00000
     64     -12.8868      1.00000
     65     -12.8409      1.00000
     66     -12.8285      1.00000
     67     -12.8061      1.00000
     68     -12.6229      1.00000
     69     -12.6150      1.00000
     70     -12.0666      1.00000
     71     -12.0373      1.00000
     72     -12.0047      1.00000
     73     -11.9949      1.00000
     74     -11.9763      1.00000
     75     -11.7683      1.00000
     76     -11.4822      1.00000
     77     -11.3820      1.00000
     78     -11.2915      1.00000
     79     -11.2783      1.00000
     80     -11.1538      1.00000
     81     -11.0881      1.00000
     82     -10.9024      1.00000
     83     -10.8376      1.00000
     84     -10.7945      1.00000
     85     -10.6247      1.00000
     86     -10.6124      1.00000
     87     -10.5651      1.00000
     88     -10.4088      1.00000
     89     -10.3266      1.00000
     90     -10.2762      1.00000
     91     -10.1700      1.00000
     92     -10.1328      1.00000
     93     -10.0671      1.00000
     94     -10.0186      1.00000
     95      -9.9823      1.00000
     96      -9.9251      1.00000
     97      -9.9165      1.00000
     98      -9.7973      1.00000
     99      -9.6835      1.00000
    100      -9.6469      1.00000
    101      -9.5872      1.00000
    102      -9.5080      1.00000
    103      -9.4011      1.00000
    104      -9.3957      1.00000
    105      -9.3126      1.00000
    106      -9.2610      1.00000
    107      -9.2380      1.00000
    108      -9.2211      1.00000
    109      -9.1714      1.00000
    110      -9.1526      1.00000
    111      -9.1413      1.00000
    112      -9.1239      1.00000
    113      -9.1162      1.00000
    114      -9.1095      1.00000
    115      -9.0975      1.00000
    116      -9.0385      1.00000
    117      -8.9912      1.00000
    118      -8.9240      1.00000
    119      -8.8887      1.00000
    120      -8.7863      1.00000
    121      -8.6791      1.00000
    122      -8.6059      1.00000
    123      -8.6040      1.00000
    124      -8.5945      1.00000
    125      -8.5846      1.00000
    126      -8.5774      1.00000
    127      -8.5533      1.00000
    128      -8.5453      1.00000
    129      -8.5080      1.00000
    130      -8.3830      1.00000
    131      -8.2695      1.00000
    132      -8.1894      1.00000
    133      -8.1781      1.00000
    134      -8.1339      1.00000
    135      -8.0724      1.00000
    136      -8.0169      1.00000
    137      -7.7483      1.00000
    138      -7.6943      1.00000
    139      -7.6704      1.00000
    140      -7.4861      1.00000
    141      -7.4230      1.00000
    142      -7.3989      1.00000
    143      -7.3007      1.00000
    144      -7.2793      1.00000
    145      -7.1570      1.00000
    146      -7.1104      1.00000
    147      -7.0438      1.00000
    148      -6.8606      1.00000
    149      -6.8412      1.00000
    150      -6.7251      1.00000
    151      -6.6778      1.00000
    152      -6.6336      1.00000
    153      -6.5733      1.00000
    154      -6.5701      1.00000
    155      -6.5540      1.00000
    156      -6.5483      1.00000
    157      -6.5228      1.00000
    158      -6.4937      1.00000
    159      -6.4113      1.00000
    160      -6.2211      1.00000
    161      -6.0785      1.00000
    162      -6.0569      1.00000
    163      -6.0065      1.00000
    164      -6.0006      1.00000
    165      -5.8192      1.00000
    166      -5.8052      1.00000
    167      -5.7582      1.00000
    168      -5.6484      1.00000
    169      -5.6092      1.00000
    170      -5.5856      1.00000
    171      -5.5718      1.00000
    172      -5.5237      1.00000
    173      -5.4468      1.00000
    174      -5.4362      1.00000
    175      -5.2640      1.00000
    176      -5.2370      1.00000
    177      -5.2344      1.00000
    178      -5.1905      1.00000
    179      -5.1530      1.00000
    180      -5.1253      1.00000
    181      -4.9919      1.00000
    182      -4.9824      1.00000
    183      -4.9463      1.00000
    184      -4.9411      1.00000
    185      -4.8980      1.00000
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    188      -4.8330      1.00000
    189      -4.8094      1.00000
    190      -4.7995      1.00000
    191      -4.7955      1.00000
    192      -4.7840      1.00000
    193      -4.7544      1.00000
    194      -4.7198      1.00000
    195      -4.7083      1.00000
    196      -4.7027      1.00000
    197      -4.6222      1.00000
    198      -4.5839      1.00000
    199      -4.4874      1.00000
    200      -4.3787      1.00000
    201      -4.3477      1.00000
    202      -4.3350      1.00000
    203      -4.2964      1.00000
    204      -4.2434      1.00000
    205      -4.2304      1.00000
    206      -4.0543      1.00000
    207      -3.0855      1.00000
    208      -2.8869      0.99780
    209      -2.8136      0.00000
    210      -2.6065      0.00000
    211      -1.3862      0.00000
    212      -1.3090      0.00000
    213      -1.2171      0.00000
    214      -1.0928      0.00000
    215      -1.0474      0.00000
    216      -0.9748      0.00000
    217      -0.9447      0.00000
    218      -0.5821      0.00000
    219      -0.5086      0.00000
    220      -0.3845      0.00000
    221      -0.0862      0.00000
    222       0.3621      0.00000
    223       0.3660      0.00000
    224       0.3880      0.00000
    225       0.3914      0.00000
    226       0.6677      0.00000
    227       0.7094      0.00000
    228       0.8195      0.00000
    229       0.8273      0.00000
    230       0.8620      0.00000
    231       0.8965      0.00000
    232       1.1180      0.00000
    233       1.1358      0.00000
    234       1.2107      0.00000
    235       1.2433      0.00000
    236       1.5180      0.00000
    237       1.5514      0.00000
    238       1.5882      0.00000
    239       1.6262      0.00000
    240       1.6918      0.00000
    241       1.7792      0.00000
    242       1.8887      0.00000
    243       2.0100      0.00000
    244       2.0626      0.00000
    245       2.1149      0.00000
    246       2.1663      0.00000
    247       2.2547      0.00000
    248       2.4336      0.00000
    249       2.4758      0.00000
    250       2.5215      0.00000
    251       2.5480      0.00000
    252       2.5991      0.00000
    253       2.6143      0.00000
    254       2.6404      0.00000
    255       2.7438      0.00000
    256       2.7983      0.00000
    257       2.9151      0.00000
    258       2.9497      0.00000
    259       2.9613      0.00000
    260       2.9958      0.00000
    261       3.0893      0.00000
    262       3.1250      0.00000
    263       3.2061      0.00000
    264       3.2639      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.6878      1.00000
      2     -66.8433      1.00000
      3     -42.6981      1.00000
      4     -42.4979      1.00000
      5     -42.4496      1.00000
      6     -41.1186      1.00000
      7     -40.9372      1.00000
      8     -40.1193      1.00000
      9     -25.5038      1.00000
     10     -25.4081      1.00000
     11     -25.3462      1.00000
     12     -25.3399      1.00000
     13     -25.2980      1.00000
     14     -25.2215      1.00000
     15     -25.1333      1.00000
     16     -25.1213      1.00000
     17     -24.6723      1.00000
     18     -24.5338      1.00000
     19     -24.4311      1.00000
     20     -24.3371      1.00000
     21     -23.4676      1.00000
     22     -23.2471      1.00000
     23     -23.1289      1.00000
     24     -23.0934      1.00000
     25     -23.0852      1.00000
     26     -23.0777      1.00000
     27     -22.9770      1.00000
     28     -22.9267      1.00000
     29     -22.9250      1.00000
     30     -22.4108      1.00000
     31     -22.3669      1.00000
     32     -22.2500      1.00000
     33     -22.1472      1.00000
     34     -22.0590      1.00000
     35     -20.3828      1.00000
     36     -19.8209      1.00000
     37     -19.8193      1.00000
     38     -19.8020      1.00000
     39     -19.8005      1.00000
     40     -19.3137      1.00000
     41     -19.2436      1.00000
     42     -17.5068      1.00000
     43     -17.4862      1.00000
     44     -17.4677      1.00000
     45     -17.4618      1.00000
     46     -16.9205      1.00000
     47     -16.9078      1.00000
     48     -16.9062      1.00000
     49     -16.8882      1.00000
     50     -16.8860      1.00000
     51     -16.8446      1.00000
     52     -16.4249      1.00000
     53     -16.3563      1.00000
     54     -14.8385      1.00000
     55     -14.7298      1.00000
     56     -14.7028      1.00000
     57     -14.6658      1.00000
     58     -14.1053      1.00000
     59     -13.9911      1.00000
     60     -13.4009      1.00000
     61     -13.3788      1.00000
     62     -13.3626      1.00000
     63     -13.3620      1.00000
     64     -12.9875      1.00000
     65     -12.8840      1.00000
     66     -12.8135      1.00000
     67     -12.6631      1.00000
     68     -12.6143      1.00000
     69     -12.5461      1.00000
     70     -12.1487      1.00000
     71     -12.0204      1.00000
     72     -12.0085      1.00000
     73     -11.9785      1.00000
     74     -11.9545      1.00000
     75     -11.7675      1.00000
     76     -11.4799      1.00000
     77     -11.3804      1.00000
     78     -11.3751      1.00000
     79     -11.1164      1.00000
     80     -11.0832      1.00000
     81     -11.0419      1.00000
     82     -10.9986      1.00000
     83     -10.7902      1.00000
     84     -10.7300      1.00000
     85     -10.6732      1.00000
     86     -10.6663      1.00000
     87     -10.5059      1.00000
     88     -10.3301      1.00000
     89     -10.2801      1.00000
     90     -10.2101      1.00000
     91     -10.1937      1.00000
     92     -10.1718      1.00000
     93     -10.1202      1.00000
     94     -10.0551      1.00000
     95      -9.9618      1.00000
     96      -9.9454      1.00000
     97      -9.8692      1.00000
     98      -9.7682      1.00000
     99      -9.6680      1.00000
    100      -9.6639      1.00000
    101      -9.5046      1.00000
    102      -9.4750      1.00000
    103      -9.4372      1.00000
    104      -9.4126      1.00000
    105      -9.3240      1.00000
    106      -9.2374      1.00000
    107      -9.2213      1.00000
    108      -9.1984      1.00000
    109      -9.1945      1.00000
    110      -9.1705      1.00000
    111      -9.1380      1.00000
    112      -9.1333      1.00000
    113      -9.1175      1.00000
    114      -9.0957      1.00000
    115      -9.0870      1.00000
    116      -9.0266      1.00000
    117      -9.0125      1.00000
    118      -8.8943      1.00000
    119      -8.8899      1.00000
    120      -8.7840      1.00000
    121      -8.6786      1.00000
    122      -8.6091      1.00000
    123      -8.6018      1.00000
    124      -8.5979      1.00000
    125      -8.5768      1.00000
    126      -8.5760      1.00000
    127      -8.5504      1.00000
    128      -8.5453      1.00000
    129      -8.5045      1.00000
    130      -8.3826      1.00000
    131      -8.2701      1.00000
    132      -8.1824      1.00000
    133      -8.1360      1.00000
    134      -8.1187      1.00000
    135      -8.0723      1.00000
    136      -7.9056      1.00000
    137      -7.7319      1.00000
    138      -7.7097      1.00000
    139      -7.6062      1.00000
    140      -7.5992      1.00000
    141      -7.4514      1.00000
    142      -7.3326      1.00000
    143      -7.2983      1.00000
    144      -7.2479      1.00000
    145      -7.1519      1.00000
    146      -7.1121      1.00000
    147      -6.9764      1.00000
    148      -6.8587      1.00000
    149      -6.8326      1.00000
    150      -6.7195      1.00000
    151      -6.6310      1.00000
    152      -6.6298      1.00000
    153      -6.5821      1.00000
    154      -6.5599      1.00000
    155      -6.5472      1.00000
    156      -6.5326      1.00000
    157      -6.5232      1.00000
    158      -6.4327      1.00000
    159      -6.3925      1.00000
    160      -6.1433      1.00000
    161      -6.0680      1.00000
    162      -6.0266      1.00000
    163      -6.0004      1.00000
    164      -5.9571      1.00000
    165      -5.8211      1.00000
    166      -5.7972      1.00000
    167      -5.7495      1.00000
    168      -5.6431      1.00000
    169      -5.6081      1.00000
    170      -5.5945      1.00000
    171      -5.5538      1.00000
    172      -5.5219      1.00000
    173      -5.4453      1.00000
    174      -5.3671      1.00000
    175      -5.2500      1.00000
    176      -5.2457      1.00000
    177      -5.2246      1.00000
    178      -5.1921      1.00000
    179      -5.1573      1.00000
    180      -5.0881      1.00000
    181      -5.0208      1.00000
    182      -4.9895      1.00000
    183      -4.9559      1.00000
    184      -4.9292      1.00000
    185      -4.9062      1.00000
    186      -4.8691      1.00000
    187      -4.8517      1.00000
    188      -4.8297      1.00000
    189      -4.8112      1.00000
    190      -4.8009      1.00000
    191      -4.7828      1.00000
    192      -4.7808      1.00000
    193      -4.7557      1.00000
    194      -4.7226      1.00000
    195      -4.7061      1.00000
    196      -4.7003      1.00000
    197      -4.6251      1.00000
    198      -4.5841      1.00000
    199      -4.4873      1.00000
    200      -4.3750      1.00000
    201      -4.3476      1.00000
    202      -4.3349      1.00000
    203      -4.2964      1.00000
    204      -4.2424      1.00000
    205      -4.2294      1.00000
    206      -4.0542      1.00000
    207      -2.5034      0.00000
    208      -1.8372      0.00000
    209      -1.3233      0.00000
    210      -1.2705      0.00000
    211      -1.1523      0.00000
    212      -1.0794      0.00000
    213      -0.9748      0.00000
    214      -0.8559      0.00000
    215      -0.8131      0.00000
    216      -0.7658      0.00000
    217      -0.5746      0.00000
    218      -0.4096      0.00000
    219      -0.3719      0.00000
    220      -0.3333      0.00000
    221       0.3350      0.00000
    222       0.3571      0.00000
    223       0.3972      0.00000
    224       0.4242      0.00000
    225       0.6371      0.00000
    226       0.7151      0.00000
    227       0.7617      0.00000
    228       0.7873      0.00000
    229       0.8237      0.00000
    230       0.8986      0.00000
    231       0.9315      0.00000
    232       1.0389      0.00000
    233       1.2252      0.00000
    234       1.2518      0.00000
    235       1.3654      0.00000
    236       1.5227      0.00000
    237       1.5784      0.00000
    238       1.7327      0.00000
    239       1.7382      0.00000
    240       1.7748      0.00000
    241       1.9195      0.00000
    242       1.9519      0.00000
    243       2.0857      0.00000
    244       2.1177      0.00000
    245       2.1922      0.00000
    246       2.2515      0.00000
    247       2.2594      0.00000
    248       2.3196      0.00000
    249       2.3637      0.00000
    250       2.4460      0.00000
    251       2.4711      0.00000
    252       2.5754      0.00000
    253       2.5808      0.00000
    254       2.6052      0.00000
    255       2.6113      0.00000
    256       2.6247      0.00000
    257       2.6650      0.00000
    258       2.7532      0.00000
    259       2.8153      0.00000
    260       2.9983      0.00000
    261       3.0684      0.00000
    262       3.1031      0.00000
    263       3.2455      0.00000
    264       3.2917      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.6878      1.00000
      2     -66.8433      1.00000
      3     -42.6981      1.00000
      4     -42.4979      1.00000
      5     -42.4496      1.00000
      6     -41.1186      1.00000
      7     -40.9372      1.00000
      8     -40.1193      1.00000
      9     -25.5037      1.00000
     10     -25.4081      1.00000
     11     -25.3462      1.00000
     12     -25.3399      1.00000
     13     -25.2980      1.00000
     14     -25.2215      1.00000
     15     -25.1333      1.00000
     16     -25.1213      1.00000
     17     -24.6723      1.00000
     18     -24.5338      1.00000
     19     -24.4311      1.00000
     20     -24.3371      1.00000
     21     -23.4676      1.00000
     22     -23.2471      1.00000
     23     -23.1289      1.00000
     24     -23.0934      1.00000
     25     -23.0852      1.00000
     26     -23.0777      1.00000
     27     -22.9770      1.00000
     28     -22.9267      1.00000
     29     -22.9250      1.00000
     30     -22.4108      1.00000
     31     -22.3669      1.00000
     32     -22.2501      1.00000
     33     -22.1472      1.00000
     34     -22.0590      1.00000
     35     -20.3828      1.00000
     36     -19.8204      1.00000
     37     -19.8197      1.00000
     38     -19.8016      1.00000
     39     -19.8010      1.00000
     40     -19.3137      1.00000
     41     -19.2436      1.00000
     42     -17.4975      1.00000
     43     -17.4946      1.00000
     44     -17.4661      1.00000
     45     -17.4644      1.00000
     46     -16.9203      1.00000
     47     -16.9073      1.00000
     48     -16.9068      1.00000
     49     -16.8873      1.00000
     50     -16.8868      1.00000
     51     -16.8447      1.00000
     52     -16.4249      1.00000
     53     -16.3563      1.00000
     54     -14.7900      1.00000
     55     -14.7807      1.00000
     56     -14.6864      1.00000
     57     -14.6829      1.00000
     58     -14.1063      1.00000
     59     -13.9921      1.00000
     60     -13.3912      1.00000
     61     -13.3901      1.00000
     62     -13.3661      1.00000
     63     -13.3656      1.00000
     64     -12.8864      1.00000
     65     -12.8250      1.00000
     66     -12.8209      1.00000
     67     -12.8019      1.00000
     68     -12.6132      1.00000
     69     -12.5955      1.00000
     70     -12.0631      1.00000
     71     -12.0341      1.00000
     72     -12.0021      1.00000
     73     -11.9916      1.00000
     74     -11.9706      1.00000
     75     -11.7676      1.00000
     76     -11.4817      1.00000
     77     -11.3810      1.00000
     78     -11.2688      1.00000
     79     -11.2617      1.00000
     80     -11.1329      1.00000
     81     -11.0622      1.00000
     82     -10.8713      1.00000
     83     -10.7955      1.00000
     84     -10.7683      1.00000
     85     -10.6025      1.00000
     86     -10.5982      1.00000
     87     -10.5585      1.00000
     88     -10.4063      1.00000
     89     -10.3201      1.00000
     90     -10.2732      1.00000
     91     -10.1609      1.00000
     92     -10.1294      1.00000
     93     -10.0586      1.00000
     94     -10.0135      1.00000
     95      -9.9755      1.00000
     96      -9.9210      1.00000
     97      -9.9134      1.00000
     98      -9.7919      1.00000
     99      -9.6632      1.00000
    100      -9.6443      1.00000
    101      -9.5833      1.00000
    102      -9.4988      1.00000
    103      -9.3943      1.00000
    104      -9.3898      1.00000
    105      -9.3049      1.00000
    106      -9.2569      1.00000
    107      -9.2328      1.00000
    108      -9.2161      1.00000
    109      -9.1663      1.00000
    110      -9.1493      1.00000
    111      -9.1394      1.00000
    112      -9.1210      1.00000
    113      -9.1138      1.00000
    114      -9.1069      1.00000
    115      -9.0960      1.00000
    116      -9.0356      1.00000
    117      -8.9891      1.00000
    118      -8.9169      1.00000
    119      -8.8828      1.00000
    120      -8.7829      1.00000
    121      -8.6775      1.00000
    122      -8.6050      1.00000
    123      -8.6043      1.00000
    124      -8.5944      1.00000
    125      -8.5845      1.00000
    126      -8.5768      1.00000
    127      -8.5530      1.00000
    128      -8.5437      1.00000
    129      -8.5066      1.00000
    130      -8.3829      1.00000
    131      -8.2670      1.00000
    132      -8.1483      1.00000
    133      -8.1271      1.00000
    134      -8.1185      1.00000
    135      -8.0720      1.00000
    136      -7.9947      1.00000
    137      -7.7418      1.00000
    138      -7.6905      1.00000
    139      -7.6520      1.00000
    140      -7.4567      1.00000
    141      -7.4147      1.00000
    142      -7.3932      1.00000
    143      -7.2971      1.00000
    144      -7.2719      1.00000
    145      -7.1488      1.00000
    146      -7.1094      1.00000
    147      -7.0242      1.00000
    148      -6.8558      1.00000
    149      -6.8300      1.00000
    150      -6.7193      1.00000
    151      -6.6433      1.00000
    152      -6.6041      1.00000
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 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -66.8433      1.00000
      3     -42.6981      1.00000
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     11     -25.3462      1.00000
     12     -25.3399      1.00000
     13     -25.2980      1.00000
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     15     -25.1333      1.00000
     16     -25.1213      1.00000
     17     -24.6723      1.00000
     18     -24.5338      1.00000
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     21     -23.4676      1.00000
     22     -23.2471      1.00000
     23     -23.1289      1.00000
     24     -23.0934      1.00000
     25     -23.0852      1.00000
     26     -23.0777      1.00000
     27     -22.9770      1.00000
     28     -22.9267      1.00000
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     30     -22.4108      1.00000
     31     -22.3669      1.00000
     32     -22.2500      1.00000
     33     -22.1472      1.00000
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     35     -20.3828      1.00000
     36     -19.8209      1.00000
     37     -19.8193      1.00000
     38     -19.8020      1.00000
     39     -19.8005      1.00000
     40     -19.3137      1.00000
     41     -19.2436      1.00000
     42     -17.5068      1.00000
     43     -17.4862      1.00000
     44     -17.4677      1.00000
     45     -17.4618      1.00000
     46     -16.9201      1.00000
     47     -16.9081      1.00000
     48     -16.9062      1.00000
     49     -16.8881      1.00000
     50     -16.8860      1.00000
     51     -16.8449      1.00000
     52     -16.4249      1.00000
     53     -16.3563      1.00000
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     59     -13.9932      1.00000
     60     -13.4016      1.00000
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     65     -12.8859      1.00000
     66     -12.8159      1.00000
     67     -12.6621      1.00000
     68     -12.6097      1.00000
     69     -12.5396      1.00000
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     71     -12.0087      1.00000
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     86     -10.5344      1.00000
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     88     -10.4037      1.00000
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    264       3.2923      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -66.8433      1.00000
      3     -42.6981      1.00000
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     11     -25.3462      1.00000
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     13     -25.2980      1.00000
     14     -25.2215      1.00000
     15     -25.1333      1.00000
     16     -25.1214      1.00000
     17     -24.6723      1.00000
     18     -24.5338      1.00000
     19     -24.4311      1.00000
     20     -24.3371      1.00000
     21     -23.4676      1.00000
     22     -23.2471      1.00000
     23     -23.1289      1.00000
     24     -23.0934      1.00000
     25     -23.0852      1.00000
     26     -23.0777      1.00000
     27     -22.9770      1.00000
     28     -22.9267      1.00000
     29     -22.9250      1.00000
     30     -22.4108      1.00000
     31     -22.3669      1.00000
     32     -22.2501      1.00000
     33     -22.1472      1.00000
     34     -22.0590      1.00000
     35     -20.3828      1.00000
     36     -19.8204      1.00000
     37     -19.8197      1.00000
     38     -19.8016      1.00000
     39     -19.8010      1.00000
     40     -19.3137      1.00000
     41     -19.2436      1.00000
     42     -17.4975      1.00000
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     44     -17.4661      1.00000
     45     -17.4644      1.00000
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     47     -16.9075      1.00000
     48     -16.9066      1.00000
     49     -16.8874      1.00000
     50     -16.8868      1.00000
     51     -16.8447      1.00000
     52     -16.4249      1.00000
     53     -16.3563      1.00000
     54     -14.7899      1.00000
     55     -14.7807      1.00000
     56     -14.6864      1.00000
     57     -14.6829      1.00000
     58     -14.1063      1.00000
     59     -13.9921      1.00000
     60     -13.3912      1.00000
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     70     -12.0634      1.00000
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    209      -1.3033      0.00000
    210      -1.1985      0.00000
    211      -1.1751      0.00000
    212      -1.1147      0.00000
    213      -0.9619      0.00000
    214      -0.8740      0.00000
    215      -0.7983      0.00000
    216      -0.7662      0.00000
    217      -0.5879      0.00000
    218      -0.4101      0.00000
    219      -0.3846      0.00000
    220      -0.3383      0.00000
    221       0.3632      0.00000
    222       0.3658      0.00000
    223       0.3885      0.00000
    224       0.3917      0.00000
    225       0.6193      0.00000
    226       0.7577      0.00000
    227       0.7825      0.00000
    228       0.8202      0.00000
    229       0.8511      0.00000
    230       0.8961      0.00000
    231       0.9774      0.00000
    232       1.1555      0.00000
    233       1.2061      0.00000
    234       1.2191      0.00000
    235       1.2710      0.00000
    236       1.5256      0.00000
    237       1.5560      0.00000
    238       1.6001      0.00000
    239       1.6316      0.00000
    240       1.6953      0.00000
    241       1.8229      0.00000
    242       1.8919      0.00000
    243       2.0182      0.00000
    244       2.0646      0.00000
    245       2.1245      0.00000
    246       2.1744      0.00000
    247       2.2619      0.00000
    248       2.4517      0.00000
    249       2.4990      0.00000
    250       2.5264      0.00000
    251       2.5550      0.00000
    252       2.6128      0.00000
    253       2.6231      0.00000
    254       2.6771      0.00000
    255       2.7492      0.00000
    256       2.8473      0.00000
    257       2.9191      0.00000
    258       2.9507      0.00000
    259       2.9707      0.00000
    260       3.0333      0.00000
    261       3.0956      0.00000
    262       3.1205      0.00000
    263       3.2055      0.00000
    264       3.3589      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  3.020   9.751   0.001   0.000   0.004   0.003   0.001   0.012
  9.751  31.265   0.005   0.002   0.021   0.010   0.005   0.045
  0.001   0.005   6.829   0.000   0.004  10.305   0.000   0.008
  0.000   0.002   0.000   6.828   0.000   0.000  10.304   0.000
  0.004   0.021   0.004   0.000   6.835   0.008   0.000  10.316
  0.003   0.010  10.305   0.000   0.008  14.591   0.000   0.014
  0.001   0.005   0.000  10.304   0.000   0.000  14.589   0.001
  0.012   0.045   0.008   0.000  10.316   0.014   0.001  14.610
  0.004   0.012   0.015  -0.000   0.004   0.017  -0.000   0.005
  0.000   0.001   0.002   0.002  -0.000   0.002   0.003  -0.000
 -0.002  -0.006  -0.003   0.002  -0.009  -0.003   0.002  -0.010
  0.000   0.001  -0.000   0.014   0.001  -0.000   0.016   0.001
  0.003   0.008  -0.002  -0.000   0.014  -0.003  -0.000   0.016
 pseudopotential strength for first ion, spin component:           2
  3.020   9.751   0.001   0.000   0.004   0.003   0.001   0.012
  9.751  31.265   0.005   0.002   0.021   0.010   0.005   0.045
  0.001   0.005   6.829   0.000   0.004  10.305   0.000   0.008
  0.000   0.002   0.000   6.828   0.000   0.000  10.304   0.000
  0.004   0.021   0.004   0.000   6.835   0.008   0.000  10.316
  0.003   0.010  10.305   0.000   0.008  14.591   0.000   0.014
  0.001   0.005   0.000  10.304   0.000   0.000  14.589   0.001
  0.012   0.045   0.008   0.000  10.316   0.014   0.001  14.610
  0.004   0.012   0.015  -0.000   0.004   0.017  -0.000   0.005
  0.000   0.001   0.001   0.002  -0.000   0.002   0.003  -0.000
 -0.002  -0.006  -0.003   0.002  -0.009  -0.003   0.002  -0.010
  0.000   0.001  -0.000   0.014   0.001  -0.000   0.016   0.001
  0.003   0.008  -0.002  -0.000   0.014  -0.003  -0.000   0.016
 total augmentation occupancy for first ion, spin component:           1
  0.923  -0.044  -0.017  -0.008  -0.075   0.002   0.001   0.009  -0.040  -0.006   0.025  -0.010  -0.028
 -0.044   0.002   0.001   0.000   0.003  -0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.001
 -0.017   0.001   0.116  -0.003  -0.024  -0.013   0.000   0.002  -0.016  -0.003   0.013   0.006  -0.008
 -0.008   0.000  -0.003   0.127  -0.006   0.000  -0.014   0.001   0.005   0.010  -0.004  -0.007   0.003
 -0.075   0.003  -0.024  -0.006   0.082   0.002   0.001  -0.009  -0.022   0.006   0.011   0.004  -0.011
  0.002  -0.000  -0.013   0.000   0.002   0.001  -0.000  -0.000   0.002   0.000  -0.002  -0.001   0.001
  0.001  -0.000   0.000  -0.014   0.001  -0.000   0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.000
  0.009  -0.000   0.002   0.001  -0.009  -0.000  -0.000   0.001   0.003  -0.001  -0.001  -0.001   0.001
 -0.040   0.002  -0.016   0.005  -0.022   0.002  -0.001   0.003   0.026  -0.002  -0.009  -0.004   0.009
 -0.006   0.000  -0.003   0.010   0.006   0.000  -0.001  -0.001  -0.002   0.050   0.003  -0.024  -0.001
  0.025  -0.001   0.013  -0.004   0.011  -0.002   0.000  -0.001  -0.009   0.003   0.017   0.001  -0.004
 -0.010   0.001   0.006  -0.007   0.004  -0.001   0.001  -0.001  -0.004  -0.024   0.001   0.022  -0.002
 -0.028   0.001  -0.008   0.003  -0.011   0.001  -0.000   0.001   0.009  -0.001  -0.004  -0.002   0.012
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.133   0.159   0.070   0.362
  2        0.134   0.160   0.071   0.364
  3        0.136   0.163   0.072   0.371
  4        0.137   0.164   0.072   0.372
  5        2.224   6.229   2.945  11.398
  6        2.301   6.367   3.018  11.686
  7        0.643   0.047   0.000   0.690
  8        0.643   0.047   0.000   0.690
  9        0.641   0.047   0.000   0.688
 10        0.640   0.047   0.000   0.687
 11        0.642   0.047   0.000   0.689
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.640   0.047   0.000   0.687
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.688
 17        0.643   0.047   0.000   0.689
 18        0.643   0.047   0.000   0.690
 19        0.640   0.047   0.000   0.687
 20        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.643   0.047   0.000   0.690
 23        0.643   0.047   0.000   0.690
 24        0.641   0.047   0.000   0.688
 25        0.641   0.047   0.000   0.688
 26        0.643   0.047   0.000   0.690
 27        0.643   0.047   0.000   0.690
 28        0.641   0.047   0.000   0.688
 29        0.640   0.047   0.000   0.687
 30        0.642   0.047   0.000   0.689
 31        0.611   0.120   0.000   0.731
 32        0.623   0.123   0.000   0.745
 33        0.871   1.768   0.000   2.639
 34        0.872   1.770   0.000   2.642
 35        0.871   1.767   0.000   2.638
 36        0.872   1.768   0.000   2.640
 37        0.872   1.770   0.000   2.642
 38        0.872   1.769   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.871   1.767   0.000   2.638
 41        0.872   1.770   0.000   2.642
 42        0.872   1.767   0.000   2.639
 43        0.871   1.768   0.000   2.639
 44        0.871   1.769   0.000   2.641
 45        0.871   1.767   0.000   2.638
 46        0.872   1.771   0.000   2.642
 47        0.872   1.769   0.000   2.641
 48        0.871   1.768   0.000   2.639
 49        0.871   1.769   0.000   2.641
 50        0.872   1.767   0.000   2.639
 51        0.871   1.767   0.000   2.638
 52        0.871   1.768   0.000   2.640
 53        0.872   1.770   0.000   2.642
 54        0.872   1.769   0.000   2.640
 55        0.872   1.768   0.000   2.639
 56        0.872   1.770   0.000   2.642
 57        0.862   1.688   0.000   2.550
 58        0.866   1.772   0.000   2.638
 59        0.861   1.692   0.000   2.553
 60        0.868   1.773   0.000   2.641
 61        0.862   1.688   0.000   2.550
 62        0.866   1.772   0.000   2.638
 63        0.861   1.689   0.000   2.550
 64        0.868   1.765   0.000   2.633
 65        0.860   1.691   0.000   2.551
 66        0.869   1.768   0.000   2.637
 67        0.861   1.690   0.000   2.550
 68        0.868   1.765   0.000   2.633
 69        0.861   1.693   0.000   2.554
 70        0.867   1.766   0.000   2.634
 71        0.861   1.693   0.000   2.554
 72        0.867   1.767   0.000   2.634
 73        0.861   1.695   0.000   2.556
 74        0.869   1.770   0.000   2.639
 75        0.861   1.683   0.000   2.544
 76        0.866   1.772   0.000   2.638
 77        0.861   1.683   0.000   2.544
 78        0.866   1.772   0.000   2.638
 79        0.860   1.687   0.000   2.548
 80        0.867   1.772   0.000   2.640
 81        1.567   3.576   0.000   5.143
 82        1.566   3.606   0.000   5.172
 83        1.572   3.604   0.000   5.175
 84        1.568   3.568   0.000   5.136
 85        1.567   3.596   0.000   5.163
 86        1.573   3.593   0.000   5.166
 87        1.573   3.600   0.000   5.173
 88        1.567   3.579   0.000   5.145
 89        1.567   3.604   0.000   5.171
 90        1.571   3.594   0.000   5.165
 91        1.567   3.569   0.000   5.136
 92        1.566   3.599   0.000   5.165
 93        1.567   3.579   0.000   5.146
 94        1.567   3.603   0.000   5.170
 95        1.573   3.600   0.000   5.174
 96        1.567   3.569   0.000   5.136
 97        1.566   3.598   0.000   5.164
 98        1.571   3.594   0.000   5.166
 99        1.572   3.603   0.000   5.175
100        1.567   3.575   0.000   5.143
101        1.566   3.607   0.000   5.173
102        1.573   3.593   0.000   5.165
103        1.568   3.567   0.000   5.136
104        1.567   3.597   0.000   5.164
105        1.560   3.620   0.000   5.180
106        1.558   3.626   0.000   5.184
107        1.615   3.325   0.000   4.940
------------------------------------------------
tot      105.734 195.310   6.248 307.292
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.001
  2        0.000   0.000   0.000   0.001
  3        0.000  -0.000   0.000   0.000
  4        0.000  -0.000   0.000   0.000
  5        0.013   0.011   1.647   1.671
  6        0.001   0.001   0.208   0.211
  7        0.000   0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9       -0.000   0.000   0.000  -0.000
 10       -0.000  -0.000   0.000  -0.000
 11       -0.000   0.000   0.000  -0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000   0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000   0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000   0.000   0.000   0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.007   0.000   0.000   0.007
 32        0.000  -0.000   0.000   0.000
 33        0.000  -0.000   0.000  -0.000
 34       -0.000  -0.000   0.000  -0.000
 35       -0.000   0.000   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40       -0.000   0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000  -0.000   0.000  -0.000
 45       -0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000  -0.000
 50       -0.000   0.000   0.000   0.000
 51       -0.000   0.000   0.000   0.000
 52        0.000  -0.000   0.000  -0.000
 53       -0.000  -0.000   0.000  -0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57        0.002   0.005   0.000   0.007
 58       -0.000  -0.001   0.000  -0.001
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.002   0.005   0.000   0.007
 62       -0.000  -0.001   0.000  -0.001
 63        0.000   0.002   0.000   0.002
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.002   0.000   0.002
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.002   0.000   0.002
 70       -0.000  -0.001   0.000  -0.001
 71        0.000   0.002   0.000   0.002
 72       -0.000  -0.001   0.000  -0.001
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.001   0.005   0.000   0.007
 76       -0.000  -0.001   0.000  -0.001
 77        0.001   0.006   0.000   0.007
 78       -0.000  -0.001   0.000  -0.001
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000  -0.013   0.000  -0.013
 82        0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.003   0.000  -0.003
 85        0.000  -0.000   0.000  -0.000
 86        0.000   0.002   0.000   0.002
 87        0.000   0.002   0.000   0.002
 88       -0.000  -0.003   0.000  -0.003
 89        0.000  -0.000   0.000  -0.000
 90        0.000   0.005   0.000   0.005
 91        0.000  -0.015   0.000  -0.015
 92        0.000  -0.001   0.000  -0.001
 93       -0.000  -0.003   0.000  -0.003
 94        0.000  -0.000   0.000  -0.000
 95        0.000   0.002   0.000   0.002
 96        0.000  -0.015   0.000  -0.015
 97        0.000  -0.001   0.000  -0.001
 98        0.000   0.005   0.000   0.005
 99        0.000   0.000   0.000   0.000
100        0.000  -0.013   0.000  -0.013
101        0.000  -0.000   0.000  -0.000
102        0.000   0.002   0.000   0.002
103       -0.000  -0.003   0.000  -0.003
104        0.000  -0.000   0.000  -0.000
105       -0.000   0.001   0.000   0.001
106        0.000  -0.001   0.000  -0.001
107       -0.000  -0.026   0.000  -0.026
------------------------------------------------
tot        0.027  -0.037   1.855   1.845
 
    FORLOC:  cpu time    0.0677: real time    0.0677
    FORNL :  cpu time   12.1967: real time   12.1999
    STRESS:  cpu time   17.3467: real time   17.3516
    FORCOR:  cpu time    0.4392: real time    0.4395
    OFIELD:  cpu time    0.0012: real time    0.0013

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.85172

 E6    (eV) :    -4.0302
 E8    (eV) :    -1.8215
 % E8        : 31.13
    FORVDW:  cpu time    0.4510: real time    0.4512

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   260.14790   260.14790   260.14790
  Ewald    2170.54476   386.25464 14690.59049     4.87461   161.68671     1.51895
  Hartree  9253.13167  7474.20894 20880.81375     3.47648   117.49757     0.82740
  E(xc)   -1777.98315 -1777.86878 -1778.07443     0.00518     0.20510     0.00683
  Local  -16448.63506-12889.81679-40704.30879    -7.94629  -275.55630    -2.34117
  n-local  -938.89662  -940.78374  -933.84830    -0.01973    -0.64874    -0.03027
  augment   309.30632   317.35720   317.89861    -0.01171     0.13832     0.01241
  Kinetic  7172.14234  7173.60036  7266.99838    -0.29213    -3.79991     0.01462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.12905    -3.10060    -4.02166    -0.00033    -0.00436     0.00130
  -------------------------------------------------------------------------------------
  Total      -3.37089    -0.00087    -3.80404     0.08609    -0.48160     0.01007
  in kB      -1.73825    -0.00045    -1.96161     0.04439    -0.24834     0.00519
  external pressure =       -1.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3107.02
      direct lattice vectors                 reciprocal lattice vectors
    14.081100000  0.000000000  0.000000000     0.071017179 -0.039450738  0.000073945
     7.007094908 12.613810103  0.000000000     0.000000000  0.079278187 -0.000162046
     0.001648667  0.035755780 17.492863380     0.000000000  0.000000000  0.057166170

  length of vectors
    14.081100000 14.429400000 17.492900000     0.081239189  0.079278353  0.057166170


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.113E+03 -.845E+02 0.530E+01   0.111E+03 0.840E+02 -.553E+01   0.274E+01 0.689E+00 0.255E+00
   0.113E+03 -.843E+02 0.575E+01   -.111E+03 0.838E+02 -.595E+01   -.275E+01 0.690E+00 0.233E+00
   0.107E+03 0.867E+02 -.444E+01   -.105E+03 -.860E+02 0.454E+01   -.277E+01 -.999E+00 -.109E+00
   -.107E+03 0.862E+02 -.420E+01   0.105E+03 -.855E+02 0.430E+01   0.278E+01 -.984E+00 -.113E+00
   -.174E+00 0.768E+03 0.309E+02   0.170E+00 -.760E+03 -.308E+02   -.151E-01 -.770E+01 -.164E+00
   0.121E+01 -.458E+03 -.213E+02   -.120E+01 0.455E+03 0.216E+02   0.191E-02 0.281E+01 -.236E+00
   0.383E+02 0.825E+02 -.976E+01   -.422E+02 -.860E+02 0.125E+02   0.391E+01 0.348E+01 -.269E+01
   -.893E+02 -.412E+01 -.125E+02   0.943E+02 0.246E+01 0.151E+02   -.499E+01 0.167E+01 -.259E+01
   0.464E+02 -.793E+02 -.109E+02   -.475E+02 0.846E+02 0.133E+02   0.105E+01 -.526E+01 -.247E+01
   -.331E+02 -.832E+02 -.396E+01   0.369E+02 0.867E+02 0.678E+01   -.377E+01 -.358E+01 -.282E+01
   0.892E+02 0.397E+01 -.111E+02   -.941E+02 -.229E+01 0.138E+02   0.498E+01 -.168E+01 -.263E+01
   -.493E+02 0.793E+02 -.964E+01   0.505E+02 -.845E+02 0.123E+02   -.116E+01 0.517E+01 -.262E+01
   0.482E+02 0.800E+02 0.783E+01   -.493E+02 -.852E+02 -.103E+02   0.107E+01 0.525E+01 0.251E+01
   0.344E+02 -.820E+02 0.327E+01   -.383E+02 0.855E+02 -.601E+01   0.388E+01 -.351E+01 0.274E+01
   -.890E+02 0.363E+01 0.114E+02   0.939E+02 -.191E+01 -.140E+02   -.495E+01 -.172E+01 0.266E+01
   -.474E+02 -.791E+02 0.121E+02   0.486E+02 0.843E+02 -.146E+02   -.114E+01 -.519E+01 0.256E+01
   -.375E+02 0.836E+02 0.103E+02   0.413E+02 -.872E+02 -.130E+02   -.379E+01 0.357E+01 0.273E+01
   0.893E+02 -.406E+01 0.128E+02   -.942E+02 0.233E+01 -.154E+02   0.497E+01 0.173E+01 0.260E+01
   -.341E+02 -.820E+02 0.336E+01   0.380E+02 0.855E+02 -.612E+01   -.387E+01 -.351E+01 0.276E+01
   0.891E+02 0.412E+01 0.110E+02   -.941E+02 -.246E+01 -.136E+02   0.498E+01 -.167E+01 0.262E+01
   -.485E+02 0.796E+02 0.817E+01   0.496E+02 -.849E+02 -.107E+02   -.107E+01 0.524E+01 0.253E+01
   0.374E+02 0.837E+02 0.105E+02   -.412E+02 -.873E+02 -.133E+02   0.378E+01 0.357E+01 0.274E+01
   -.894E+02 -.434E+01 0.126E+02   0.944E+02 0.265E+01 -.152E+02   -.499E+01 0.169E+01 0.258E+01
   0.477E+02 -.790E+02 0.123E+02   -.488E+02 0.842E+02 -.149E+02   0.115E+01 -.519E+01 0.257E+01
   -.463E+02 -.795E+02 -.107E+02   0.473E+02 0.847E+02 0.131E+02   -.105E+01 -.527E+01 -.245E+01
   -.387E+02 0.823E+02 -.944E+01   0.426E+02 -.858E+02 0.121E+02   -.392E+01 0.348E+01 -.267E+01
   0.890E+02 -.375E+01 -.128E+02   -.940E+02 0.203E+01 0.154E+02   0.495E+01 0.173E+01 -.262E+01
   0.491E+02 0.796E+02 -.949E+01   -.502E+02 -.848E+02 0.121E+02   0.115E+01 0.518E+01 -.261E+01
   0.335E+02 -.831E+02 -.401E+01   -.373E+02 0.867E+02 0.682E+01   0.378E+01 -.359E+01 -.280E+01
   -.891E+02 0.367E+01 -.113E+02   0.941E+02 -.195E+01 0.140E+02   -.496E+01 -.172E+01 -.264E+01
   -.101E+00 -.321E+02 -.115E+03   0.106E+00 0.331E+02 0.123E+03   -.477E-02 -.105E+01 -.807E+01
   0.167E+00 0.316E+02 0.114E+03   -.178E+00 -.320E+02 -.123E+03   0.110E-01 0.397E+00 0.815E+01
   0.763E+02 0.185E+03 -.732E+01   -.775E+02 -.186E+03 0.785E+01   0.115E+01 0.130E+01 -.517E+00
   -.196E+03 -.190E+02 -.122E+02   0.198E+03 0.186E+02 0.127E+02   -.157E+01 0.377E+00 -.538E+00
   0.108E+03 -.169E+03 -.109E+02   -.109E+03 0.170E+03 0.114E+02   0.594E+00 -.184E+01 -.512E+00
   -.626E+02 -.182E+03 0.103E+02   0.639E+02 0.183E+03 -.947E+01   -.131E+01 -.144E+01 -.790E+00
   0.196E+03 0.182E+02 -.585E+01   -.198E+03 -.178E+02 0.654E+01   0.162E+01 -.453E+00 -.691E+00
   -.119E+03 0.172E+03 -.164E+00   0.119E+03 -.174E+03 0.920E+00   -.559E+00 0.184E+01 -.745E+00
   0.116E+03 0.173E+03 -.390E+01   -.116E+03 -.175E+03 0.322E+01   0.547E+00 0.187E+01 0.687E+00
   0.659E+02 -.180E+03 -.115E+02   -.672E+02 0.181E+03 0.108E+02   0.129E+01 -.141E+01 0.721E+00
   -.196E+03 0.177E+02 0.647E+01   0.197E+03 -.172E+02 -.716E+01   -.160E+01 -.458E+00 0.692E+00
   -.110E+03 -.168E+03 0.132E+02   0.111E+03 0.170E+03 -.138E+02   -.644E+00 -.182E+01 0.517E+00
   -.746E+02 0.187E+03 0.769E+01   0.758E+02 -.188E+03 -.821E+01   -.112E+01 0.133E+01 0.502E+00
   0.196E+03 -.199E+02 0.129E+02   -.198E+03 0.195E+02 -.134E+02   0.159E+01 0.389E+00 0.538E+00
   -.653E+02 -.180E+03 -.114E+02   0.666E+02 0.181E+03 0.107E+02   -.128E+01 -.141E+01 0.733E+00
   0.196E+03 0.187E+02 0.582E+01   -.197E+03 -.183E+02 -.650E+01   0.161E+01 -.435E+00 0.675E+00
   -.117E+03 0.172E+03 -.308E+01   0.117E+03 -.174E+03 0.238E+01   -.547E+00 0.187E+01 0.697E+00
   0.745E+02 0.187E+03 0.817E+01   -.756E+02 -.189E+03 -.869E+01   0.111E+01 0.133E+01 0.512E+00
   -.196E+03 -.205E+02 0.124E+02   0.198E+03 0.201E+02 -.130E+02   -.159E+01 0.377E+00 0.525E+00
   0.111E+03 -.168E+03 0.136E+02   -.112E+03 0.170E+03 -.141E+02   0.643E+00 -.182E+01 0.521E+00
   -.108E+03 -.169E+03 -.107E+02   0.109E+03 0.171E+03 0.112E+02   -.599E+00 -.184E+01 -.504E+00
   -.774E+02 0.184E+03 -.651E+01   0.786E+02 -.186E+03 0.703E+01   -.115E+01 0.130E+01 -.510E+00
   0.195E+03 -.181E+02 -.126E+02   -.197E+03 0.177E+02 0.132E+02   0.157E+01 0.397E+00 -.554E+00
   0.119E+03 0.173E+03 0.231E+00   -.119E+03 -.175E+03 0.511E+00   0.560E+00 0.184E+01 -.735E+00
   0.636E+02 -.182E+03 0.102E+02   -.649E+02 0.184E+03 -.941E+01   0.131E+01 -.144E+01 -.780E+00
   -.196E+03 0.176E+02 -.622E+01   0.197E+03 -.171E+02 0.692E+01   -.161E+01 -.468E+00 -.701E+00
   -.162E+03 0.615E+02 0.141E+03   0.165E+03 -.631E+02 -.146E+03   -.298E+01 0.159E+01 0.504E+01
   -.600E+02 0.260E+02 0.316E+02   0.604E+02 -.263E+02 -.324E+02   -.452E+00 0.279E+00 0.742E+00
   -.110E+01 -.163E+03 0.102E+03   0.109E+01 0.166E+03 -.106E+03   -.329E-02 -.323E+01 0.447E+01
   -.836E+00 -.630E+02 0.181E+02   0.836E+00 0.632E+02 -.183E+02   -.194E-02 -.228E+00 0.226E+00
   0.161E+03 0.619E+02 0.142E+03   -.164E+03 -.635E+02 -.147E+03   0.296E+01 0.160E+01 0.505E+01
   0.593E+02 0.262E+02 0.320E+02   -.598E+02 -.264E+02 -.328E+02   0.448E+00 0.280E+00 0.742E+00
   0.186E+03 -.472E+02 0.143E+03   -.188E+03 0.483E+02 -.148E+03   0.266E+01 -.109E+01 0.477E+01
   0.739E+02 -.195E+02 0.434E+02   -.741E+02 0.198E+02 -.438E+02   0.246E+00 -.233E+00 0.377E+00
   0.695E-01 0.172E+03 0.105E+03   -.659E-01 -.175E+03 -.109E+03   -.364E-02 0.314E+01 0.404E+01
   0.167E+00 0.640E+02 0.230E+02   -.170E+00 -.641E+02 -.229E+02   0.148E-02 0.759E-01 -.683E-01
   -.185E+03 -.487E+02 0.144E+03   0.187E+03 0.498E+02 -.148E+03   -.265E+01 -.111E+01 0.476E+01
   -.732E+02 -.206E+02 0.433E+02   0.734E+02 0.209E+02 -.436E+02   -.246E+00 -.239E+00 0.376E+00
   0.170E+03 -.390E+02 -.153E+03   -.173E+03 0.402E+02 0.158E+03   0.294E+01 -.123E+01 -.486E+01
   0.674E+02 -.174E+02 -.480E+02   -.676E+02 0.177E+02 0.485E+02   0.260E+00 -.265E+00 -.489E+00
   -.170E+03 -.403E+02 -.152E+03   0.173E+03 0.416E+02 0.157E+03   -.294E+01 -.125E+01 -.485E+01
   -.674E+02 -.184E+02 -.476E+02   0.677E+02 0.186E+02 0.481E+02   -.264E+00 -.270E+00 -.491E+00
   -.414E-02 0.164E+03 -.104E+03   0.171E-01 -.167E+03 0.109E+03   -.138E-01 0.304E+01 -.420E+01
   0.157E-01 0.629E+02 -.232E+02   -.164E-01 -.630E+02 0.231E+02   0.135E-02 0.872E-01 0.193E-01
   -.176E+03 0.707E+02 -.133E+03   0.178E+03 -.721E+02 0.138E+03   -.275E+01 0.137E+01 -.522E+01
   -.645E+02 0.298E+02 -.287E+02   0.650E+02 -.301E+02 0.294E+02   -.489E+00 0.298E+00 -.750E+00
   0.176E+03 0.710E+02 -.132E+03   -.179E+03 -.724E+02 0.138E+03   0.274E+01 0.135E+01 -.523E+01
   0.649E+02 0.297E+02 -.286E+02   -.654E+02 -.300E+02 0.294E+02   0.491E+00 0.297E+00 -.752E+00
   -.165E+00 -.175E+03 -.101E+03   0.158E+00 0.178E+03 0.105E+03   0.894E-02 -.351E+01 -.429E+01
   -.213E+00 -.669E+02 -.174E+02   0.213E+00 0.672E+02 0.176E+02   0.242E-03 -.292E+00 -.250E+00
   -.136E+03 0.379E+03 0.194E+03   0.115E+03 -.409E+03 -.188E+03   0.201E+02 0.298E+02 -.603E+01
   -.353E+03 -.188E+03 0.189E+02   0.392E+03 0.183E+03 -.993E+01   -.390E+02 0.535E+01 -.894E+01
   0.356E+03 -.278E+03 0.481E+02   -.371E+03 0.317E+03 -.374E+02   0.154E+02 -.396E+02 -.107E+02
   0.184E+03 -.321E+03 0.217E+03   -.165E+03 0.352E+03 -.212E+03   -.196E+02 -.315E+02 -.491E+01
   0.359E+03 0.198E+03 0.248E+02   -.399E+03 -.192E+03 -.155E+02   0.396E+02 -.585E+01 -.938E+01
   -.398E+03 0.283E+03 0.281E+02   0.416E+03 -.322E+03 -.150E+02   -.175E+02 0.388E+02 -.131E+02
   0.369E+03 0.294E+03 -.484E+02   -.386E+03 -.334E+03 0.370E+02   0.169E+02 0.398E+02 0.113E+02
   -.170E+03 -.285E+03 -.238E+03   0.150E+03 0.315E+03 0.233E+03   0.200E+02 -.297E+02 0.482E+01
   -.350E+03 0.189E+03 -.204E+02   0.389E+03 -.183E+03 0.110E+02   -.394E+02 -.582E+01 0.944E+01
   -.392E+03 -.270E+03 -.234E+02   0.409E+03 0.309E+03 0.106E+02   -.166E+02 -.388E+02 0.127E+02
   0.154E+03 0.411E+03 -.174E+03   -.135E+03 -.441E+03 0.168E+03   -.189E+02 0.302E+02 0.655E+01
   0.361E+03 -.197E+03 -.229E+02   -.400E+03 0.191E+03 0.140E+02   0.391E+02 0.614E+01 0.895E+01
   0.171E+03 -.283E+03 -.239E+03   -.151E+03 0.313E+03 0.234E+03   -.199E+02 -.298E+02 0.487E+01
   0.351E+03 0.191E+03 -.214E+02   -.390E+03 -.186E+03 0.122E+02   0.396E+02 -.543E+01 0.925E+01
   -.370E+03 0.292E+03 -.472E+02   0.387E+03 -.332E+03 0.359E+02   -.170E+02 0.397E+02 0.114E+02
   -.153E+03 0.411E+03 -.175E+03   0.134E+03 -.441E+03 0.168E+03   0.189E+02 0.302E+02 0.659E+01
   -.362E+03 -.198E+03 -.243E+02   0.401E+03 0.192E+03 0.154E+02   -.391E+02 0.601E+01 0.885E+01
   0.393E+03 -.269E+03 -.209E+02   -.410E+03 0.307E+03 0.804E+01   0.167E+02 -.387E+02 0.129E+02
   -.357E+03 -.278E+03 0.470E+02   0.373E+03 0.318E+03 -.363E+02   -.154E+02 -.396E+02 -.108E+02
   0.134E+03 0.380E+03 0.195E+03   -.114E+03 -.409E+03 -.189E+03   -.201E+02 0.298E+02 -.604E+01
   0.349E+03 -.187E+03 0.188E+02   -.388E+03 0.182E+03 -.973E+01   0.388E+02 0.560E+01 -.911E+01
   0.398E+03 0.286E+03 0.276E+02   -.415E+03 -.325E+03 -.145E+02   0.174E+02 0.389E+02 -.131E+02
   -.181E+03 -.323E+03 0.218E+03   0.161E+03 0.354E+03 -.213E+03   0.199E+02 -.314E+02 -.484E+01
   -.359E+03 0.196E+03 0.249E+02   0.398E+03 -.190E+03 -.156E+02   -.396E+02 -.610E+01 -.935E+01
   -.632E+00 -.255E+03 -.150E+02   0.619E+00 0.259E+03 -.146E+02   0.126E-01 -.359E+01 0.296E+02
   0.125E+00 0.243E+03 -.830E+00   -.965E-01 -.241E+03 0.318E+02   -.281E-01 -.211E+01 -.310E+02
   0.248E+01 -.849E+03 0.131E+01   -.256E+01 0.877E+03 -.184E+01   0.812E-01 -.282E+02 0.529E+00
 -----------------------------------------------------------------------------------------------
   -.163E+00 0.420E+02 0.751E+00   0.269E-12 -.227E-12 0.355E-12   0.120E+00 -.421E+02 -.719E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     15.75337      9.46744     13.10191         0.003703     -0.000242     -0.001639
     12.37594      9.46404     13.09762        -0.003379     -0.000218     -0.000510
      5.38875      3.20254      4.39517         0.004158      0.002394     -0.000444
      8.66483      3.21246      4.39082        -0.002815      0.002752     -0.001558
     14.06474      6.47429     13.13479        -0.017967      0.007999     -0.014525
      7.01984      6.45478      4.39272         0.010388      0.026139      0.018814
     15.94292      4.80373      9.86454         0.001540      0.000123      0.002560
     16.20805     11.96155      9.80365         0.002533      0.002209      0.003031
     10.05598      8.53380      9.74758        -0.003168     -0.002609     -0.006789
      5.08871      7.83482      1.14765         0.001669     -0.002207      0.000605
      4.89125      0.67842      1.05198        -0.002129      0.004407     -0.000705
     11.07506      4.11409      1.05689        -0.002954     -0.003612     -0.000786
      3.00606      4.08837      7.74793        -0.000104     -0.008223      0.005304
      8.91217      7.82437      7.62765        -0.000972     -0.010585     -0.003664
      9.18446      0.70683      7.68085         0.003112     -0.000594     -0.001806
     18.11142      8.52434     16.45975         0.000463      0.000408      0.000514
     12.13921      4.79578     16.36923        -0.001220     -0.001638     -0.000725
     11.90740     11.95966     16.42981        -0.002822     -0.002654     -0.000955
      5.13806      7.81658      7.62856         0.002778     -0.008744     -0.004822
      4.89731      0.68199      7.69459        -0.000077     -0.001502     -0.001183
     11.05042      4.09918      7.73006         0.000300     -0.007028      0.007223
     15.98850      4.78743     16.36890         0.000422     -0.002200     -0.002364
     16.19805     11.97524     16.43722         0.001108     -0.000935      0.000912
     10.01265      8.53077     16.44878        -0.000816     -0.000168      0.000567
     18.07895      8.53183      9.74812         0.003382     -0.003637     -0.007210
     12.19775      4.80868      9.84732         0.000068     -0.001342      0.004349
     11.91815     11.93701      9.81727        -0.002320      0.001298      0.003558
      2.96862      4.10016      1.05480         0.002812     -0.003424     -0.001124
      8.95079      7.84679      1.13835        -0.002663     -0.001873      0.002279
      9.17879      0.69438      1.05907         0.001043      0.004294     -0.001500
     14.06560      8.49650     14.42948        -0.000069      0.009314     -0.000604
      7.02194      4.27788      3.12552         0.000809      0.024650      0.000505
     16.66453      5.45456      9.37261         0.004464      0.000666      0.000908
     15.27257     12.26308      9.33379        -0.000868      0.008009     -0.008557
     10.25944      7.56183      9.29964        -0.006662     -0.002559     -0.004702
      4.39425      7.16642      0.63977         0.001841      0.001026      0.000470
      5.82474      0.37553      0.57890         0.005043     -0.003575     -0.006841
     10.85176      5.07031      0.58550        -0.001267     -0.002016      0.004777
      3.21408      5.05785      8.19841         0.001391     -0.008479      0.004046
      9.62723      7.16859      8.12379         0.002967     -0.008694     -0.000762
      8.25695      0.39568      8.16014        -0.000868     -0.008529      0.009052
     17.89188      7.56337     16.92335         0.000360      0.000108      0.002289
     11.43898      5.46412     16.86863         0.001321      0.000965     -0.002731
     12.83808     12.27216     16.90191         0.006114      0.004680      0.009331
      4.42502      7.16142      8.12824         0.001771     -0.007284      0.000173
      5.83164      0.38163      8.16772         0.000578     -0.002726      0.002535
     10.84190      5.06662      8.18471         0.002903     -0.011570      0.004447
     16.68769      5.45521     16.87034         0.001708     -0.001464      0.001386
     15.26331     12.28099     16.90597         0.002103      0.005157      0.005974
     10.23260      7.57128     16.91524        -0.000511     -0.004060     -0.001027
     17.87589      7.55790      9.30413         0.005871     -0.000500     -0.004177
     11.47422      5.46004      9.35904        -0.006053     -0.000187      0.003077
     12.84689     12.24923      9.34126         0.003564      0.004622     -0.002120
      3.19070      5.05820      0.58647         0.006602     -0.002489      0.002034
      9.64580      7.17741      0.63260        -0.000274     -0.003113      0.001421
      8.24923      0.38449      0.58279         0.001005     -0.000510     -0.007290
     16.27899      7.16476     11.18615         0.004395     -0.008151     -0.010645
     16.95416      6.70678      9.93719        -0.000600     -0.003861     -0.001487
     14.07056     11.05099     11.17837        -0.006118      0.009749      0.001253
     14.06383     11.87948      9.93304        -0.001500     -0.003733      0.003817
     11.85788      7.16470     11.17831        -0.003113     -0.006564     -0.010145
     11.18322      6.70964      9.92835        -0.002040     -0.001735     -0.001093
      4.73212      5.49839      2.51152         0.004750     -0.007542      0.002566
      4.09017      5.92708      1.22474         0.004327      0.000222      0.001954
      7.03054      1.60426      2.41640         0.000245      0.009763     -0.002235
      7.03456      0.76113      1.17432        -0.000891      0.003851      0.003902
      9.30837      5.51072      2.50713        -0.004490     -0.003924      0.000937
      9.95071      5.93979      1.22076        -0.006758     -0.003663      0.003424
      4.80914      5.43529      6.31378        -0.001127      0.002093     -0.003128
      4.14007      5.90535      7.56951         0.003120     -0.001265      0.000696
      9.24141      5.44550      6.30650         0.001869     -0.006104     -0.004458
      9.91302      5.91473      7.56084        -0.003293     -0.004510     -0.002994
      7.03204      1.59539      6.32148        -0.000346     -0.001206     -0.006477
      7.04013      0.76541      7.56931         0.001101      0.005788     -0.003925
     16.35824      7.11977     15.00183         0.002117     -0.002168      0.006135
     16.99543      6.69225     16.28148         0.000131      0.000548     -0.003515
     11.76556      7.12185     14.99448         0.000598     -0.006512      0.011459
     11.12950      6.69865     16.27582        -0.001293     -0.000764      0.000271
     14.05764     11.04177     15.08052         0.001952     -0.004822      0.009996
     14.05319     11.89414     16.31082        -0.000085     -0.001633     -0.003394
     15.40251      6.35231     11.71178         0.007366     -0.001832     -0.008696
     15.20278     10.71580     11.66147         0.000991     -0.002434      0.002388
     11.57383      8.29229     11.65185         0.004655      0.015170      0.008392
      5.60808      6.32880      2.99566         0.003839      0.007103      0.007044
      5.89518      1.94627      2.88949        -0.001588      0.003536     -0.008141
      9.64041      4.40692      3.00817        -0.003545      0.001649      0.003868
      4.49180      4.31863      5.84055        -0.001200     -0.009595     -0.006311
      8.36021      6.25331      5.79944        -0.006967      0.007343     -0.007639
      8.16027      1.93751      5.83795        -0.004876      0.005079     -0.001210
     16.66781      8.23155     14.50150         0.004793      0.005130      0.000519
     12.64598      6.29826     14.48062        -0.007672      0.003145      0.007218
     12.92563     10.68214     14.60700         0.005856     -0.000366     -0.004372
      5.68660      6.24547      5.80404         0.001740      0.005731     -0.007087
      5.89830      1.92686      5.84284         0.000229      0.001843     -0.004224
      9.56079      4.32991      5.83213        -0.005778     -0.007950     -0.002769
     15.47883      6.29661     14.48574         0.008729     -0.002980      0.008412
     15.19227     10.68579     14.61002        -0.003705     -0.001608     -0.001724
     11.45430      8.23128     14.49045        -0.007931     -0.000796     -0.001179
     16.56305      8.29229     11.65979         0.004797      0.008823      0.009774
     12.73269      6.35127     11.70496        -0.009386      0.010330     -0.007079
     12.94200     10.70906     11.66481         0.007045      0.000061     -0.006576
      4.40438      4.39279      3.01178        -0.005041      0.013966     -0.004291
      8.42805      6.33724      2.98993        -0.010477      0.006169      0.000209
      8.16379      1.95379      2.88893        -0.006893     -0.006574      0.003351
     14.06504      8.37878     13.45714         0.000244      0.006436     -0.002971
      7.02325      4.32678      4.09963         0.000653      0.001435      0.021962
      7.01522      8.05177      4.36662         0.001256     -0.012699     -0.002800
 -----------------------------------------------------------------------------------
    total drift:                               -0.042912     -0.139176      0.031972


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -765.83912162 eV

  energy  without entropy=     -765.83698858  energy(sigma->0) =     -765.83805510
 


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


    POTLOK:  cpu time    0.4492: real time    0.4494


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


 stress matrix after NEB project (eV)
     -3.37089      0.08609      0.01007
      0.08609     -0.00087     -0.48160
      0.01007     -0.48160     -3.80404
  FORCES: max atom, RMS     0.033840    0.009508
  FORCE total and by dimension    0.098356    0.026139
  Stress total and by dimension    5.129571    3.804040
 writing wavefunctions
     LOOP+:  cpu time  157.5145: real time  157.6462
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.133   0.159   0.070   0.362
  2        0.134   0.160   0.071   0.364
  3        0.136   0.163   0.072   0.371
  4        0.137   0.164   0.072   0.372
  5        2.224   6.229   2.945  11.398
  6        2.301   6.367   3.018  11.686
  7        0.643   0.047   0.000   0.690
  8        0.643   0.047   0.000   0.690
  9        0.641   0.047   0.000   0.688
 10        0.640   0.047   0.000   0.687
 11        0.642   0.047   0.000   0.689
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.640   0.047   0.000   0.687
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.688
 17        0.643   0.047   0.000   0.689
 18        0.643   0.047   0.000   0.690
 19        0.640   0.047   0.000   0.687
 20        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.643   0.047   0.000   0.690
 23        0.643   0.047   0.000   0.690
 24        0.641   0.047   0.000   0.688
 25        0.641   0.047   0.000   0.688
 26        0.643   0.047   0.000   0.690
 27        0.643   0.047   0.000   0.690
 28        0.641   0.047   0.000   0.688
 29        0.640   0.047   0.000   0.687
 30        0.642   0.047   0.000   0.689
 31        0.611   0.120   0.000   0.731
 32        0.623   0.123   0.000   0.745
 33        0.871   1.768   0.000   2.639
 34        0.872   1.770   0.000   2.642
 35        0.871   1.767   0.000   2.638
 36        0.872   1.768   0.000   2.640
 37        0.872   1.770   0.000   2.642
 38        0.872   1.769   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.871   1.767   0.000   2.638
 41        0.872   1.770   0.000   2.642
 42        0.872   1.767   0.000   2.639
 43        0.871   1.768   0.000   2.639
 44        0.871   1.769   0.000   2.641
 45        0.871   1.767   0.000   2.638
 46        0.872   1.771   0.000   2.642
 47        0.872   1.769   0.000   2.641
 48        0.871   1.768   0.000   2.639
 49        0.871   1.769   0.000   2.641
 50        0.872   1.767   0.000   2.639
 51        0.871   1.767   0.000   2.638
 52        0.871   1.768   0.000   2.640
 53        0.872   1.770   0.000   2.642
 54        0.872   1.769   0.000   2.640
 55        0.872   1.768   0.000   2.639
 56        0.872   1.770   0.000   2.642
 57        0.862   1.688   0.000   2.550
 58        0.866   1.772   0.000   2.638
 59        0.861   1.692   0.000   2.553
 60        0.868   1.773   0.000   2.641
 61        0.862   1.688   0.000   2.550
 62        0.866   1.772   0.000   2.638
 63        0.861   1.689   0.000   2.550
 64        0.868   1.765   0.000   2.633
 65        0.860   1.691   0.000   2.551
 66        0.869   1.768   0.000   2.637
 67        0.861   1.690   0.000   2.550
 68        0.868   1.765   0.000   2.633
 69        0.861   1.693   0.000   2.554
 70        0.867   1.766   0.000   2.634
 71        0.861   1.693   0.000   2.554
 72        0.867   1.767   0.000   2.634
 73        0.861   1.695   0.000   2.556
 74        0.869   1.770   0.000   2.639
 75        0.861   1.683   0.000   2.544
 76        0.866   1.772   0.000   2.638
 77        0.861   1.683   0.000   2.544
 78        0.866   1.772   0.000   2.638
 79        0.860   1.687   0.000   2.548
 80        0.867   1.772   0.000   2.640
 81        1.567   3.576   0.000   5.143
 82        1.566   3.606   0.000   5.172
 83        1.572   3.604   0.000   5.175
 84        1.568   3.568   0.000   5.136
 85        1.567   3.596   0.000   5.163
 86        1.573   3.593   0.000   5.166
 87        1.573   3.600   0.000   5.173
 88        1.567   3.579   0.000   5.145
 89        1.567   3.604   0.000   5.171
 90        1.571   3.594   0.000   5.165
 91        1.567   3.569   0.000   5.136
 92        1.566   3.599   0.000   5.165
 93        1.567   3.579   0.000   5.146
 94        1.567   3.603   0.000   5.170
 95        1.573   3.600   0.000   5.174
 96        1.567   3.569   0.000   5.136
 97        1.566   3.598   0.000   5.164
 98        1.571   3.594   0.000   5.166
 99        1.572   3.603   0.000   5.175
100        1.567   3.575   0.000   5.143
101        1.566   3.607   0.000   5.173
102        1.573   3.593   0.000   5.165
103        1.568   3.567   0.000   5.136
104        1.567   3.597   0.000   5.164
105        1.560   3.620   0.000   5.180
106        1.558   3.626   0.000   5.184
107        1.615   3.325   0.000   4.940
------------------------------------------------
tot      105.734 195.310   6.248 307.292
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.001
  2        0.000   0.000   0.000   0.001
  3        0.000  -0.000   0.000   0.000
  4        0.000  -0.000   0.000   0.000
  5        0.013   0.011   1.647   1.671
  6        0.001   0.001   0.208   0.211
  7        0.000   0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9       -0.000   0.000   0.000  -0.000
 10       -0.000  -0.000   0.000  -0.000
 11       -0.000   0.000   0.000  -0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000   0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000   0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000   0.000   0.000   0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.007   0.000   0.000   0.007
 32        0.000  -0.000   0.000   0.000
 33        0.000  -0.000   0.000  -0.000
 34       -0.000  -0.000   0.000  -0.000
 35       -0.000   0.000   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40       -0.000   0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000  -0.000   0.000  -0.000
 45       -0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000  -0.000
 50       -0.000   0.000   0.000   0.000
 51       -0.000   0.000   0.000   0.000
 52        0.000  -0.000   0.000  -0.000
 53       -0.000  -0.000   0.000  -0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57        0.002   0.005   0.000   0.007
 58       -0.000  -0.001   0.000  -0.001
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.002   0.005   0.000   0.007
 62       -0.000  -0.001   0.000  -0.001
 63        0.000   0.002   0.000   0.002
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.002   0.000   0.002
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.002   0.000   0.002
 70       -0.000  -0.001   0.000  -0.001
 71        0.000   0.002   0.000   0.002
 72       -0.000  -0.001   0.000  -0.001
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.001   0.005   0.000   0.007
 76       -0.000  -0.001   0.000  -0.001
 77        0.001   0.006   0.000   0.007
 78       -0.000  -0.001   0.000  -0.001
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000  -0.013   0.000  -0.013
 82        0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.003   0.000  -0.003
 85        0.000  -0.000   0.000  -0.000
 86        0.000   0.002   0.000   0.002
 87        0.000   0.002   0.000   0.002
 88       -0.000  -0.003   0.000  -0.003
 89        0.000  -0.000   0.000  -0.000
 90        0.000   0.005   0.000   0.005
 91        0.000  -0.015   0.000  -0.015
 92        0.000  -0.001   0.000  -0.001
 93       -0.000  -0.003   0.000  -0.003
 94        0.000  -0.000   0.000  -0.000
 95        0.000   0.002   0.000   0.002
 96        0.000  -0.015   0.000  -0.015
 97        0.000  -0.001   0.000  -0.001
 98        0.000   0.005   0.000   0.005
 99        0.000   0.000   0.000   0.000
100        0.000  -0.013   0.000  -0.013
101        0.000  -0.000   0.000  -0.000
102        0.000   0.002   0.000   0.002
103       -0.000  -0.003   0.000  -0.003
104        0.000  -0.000   0.000  -0.000
105       -0.000   0.001   0.000   0.001
106        0.000  -0.001   0.000  -0.001
107       -0.000  -0.026   0.000  -0.026
------------------------------------------------
tot        0.027  -0.037   1.855   1.845
 

 total amount of memory used by VASP on root node   191749. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32107. kBytes
   fftplans  :       9846. kBytes
   grid      :      29901. kBytes
   one-center:        279. kBytes
   wavefun   :      89616. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      239.657
                            User time (sec):      237.499
                          System time (sec):        2.158
                         Elapsed time (sec):      243.467
  
                   Maximum memory used (kb):      367104.
                   Average memory used (kb):           0.
  
                          Minor page faults:       120173
                          Major page faults:            8
                 Voluntary context switches:         7520
