 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.11.25  16:21:04
 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  0.747  0.749-  82 1.99 105 2.02  97 2.03  99 2.03  90 2.07   2 3.36
   2  0.508  0.747  0.749- 101 1.99 105 2.02  92 2.02  83 2.02  98 2.07   1 3.36
   3  0.254  0.252  0.251-  94 1.99 106 2.02  87 2.03  85 2.03 102 2.07   4 3.35
   4  0.492  0.253  0.251-  89 1.99 106 2.02  95 2.02 104 2.02  86 2.07   3 3.35
   5  0.745  0.510  0.751- 105 1.96  81 1.97 100 1.97  91 1.97  96 1.97
   6  0.255  0.490  0.249- 106 1.96  93 1.97  88 1.97  84 1.97 103 1.98
   7  0.944  0.379  0.563-  33 1.09
   8  0.680  0.946  0.560-  34 1.09
   9  0.378  0.675  0.559-  35 1.09
  10  0.052  0.621  0.065-  36 1.09
  11  0.321  0.053  0.060-  37 1.09
  12  0.624  0.327  0.061-  38 1.09
  13  0.053  0.325  0.442-  39 1.09
  14  0.324  0.622  0.437-  40 1.09
  15  0.625  0.055  0.439-  41 1.09
  16  0.951  0.673  0.940-  42 1.09
  17  0.674  0.378  0.936-  43 1.09
  18  0.375  0.945  0.939-  44 1.09
  19  0.056  0.621  0.437-  45 1.09
  20  0.321  0.053  0.440-  46 1.09
  21  0.622  0.325  0.441-  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  0.939-  50 1.09
  25  0.947  0.675  0.559-  51 1.09
  26  0.676  0.379  0.562-  52 1.09
  27  0.377  0.944  0.561-  53 1.09
  28  0.049  0.325  0.060-  54 1.09
  29  0.326  0.623  0.064-  55 1.09
  30  0.625  0.055  0.061-  56 1.09
  31  0.666  0.670  0.826- 105 0.98
  32  0.335  0.330  0.175- 106 0.98
  33  0.969  0.431  0.535-   7 1.09  39 1.39  58 1.40
  34  0.602  0.970  0.533-   8 1.09  41 1.39  60 1.40
  35  0.431  0.599  0.532-   9 1.09  40 1.39  62 1.40
  36  0.029  0.569  0.036-  10 1.09  42 1.39  64 1.40
  37  0.399  0.029  0.033-  11 1.09  44 1.39  66 1.40
  38  0.571  0.402  0.034-  12 1.09  43 1.39  68 1.40
  39  0.029  0.401  0.468-  13 1.09  33 1.39  70 1.40
  40  0.401  0.569  0.465-  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  0.973  0.597  0.967-  16 1.09  36 1.39  76 1.40
  43  0.598  0.431  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  0.031  0.569  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  0.569  0.402  0.467-  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  0.967-  23 1.09  56 1.39  80 1.40
  50  0.429  0.598  0.967-  24 1.09  55 1.39  78 1.40
  51  0.971  0.599  0.533-  25 1.09  45 1.39  58 1.40
  52  0.599  0.432  0.534-  26 1.09  47 1.39  62 1.40
  53  0.430  0.969  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  0.570  0.036-  29 1.09  50 1.39  68 1.40
  56  0.571  0.030  0.034-  30 1.09  49 1.39  66 1.40
  57  0.874  0.565  0.640-  99 1.26  81 1.30  58 1.49
  58  0.940  0.530  0.568-  33 1.40  51 1.40  57 1.49
  59  0.565  0.873  0.639-  82 1.27 101 1.28  60 1.50
  60  0.531  0.939  0.568-  34 1.40  53 1.40  59 1.50
  61  0.561  0.565  0.639-  83 1.26 100 1.30  62 1.49
  62  0.530  0.530  0.568-  52 1.40  35 1.40  61 1.49
  63  0.118  0.437  0.143- 102 1.26  84 1.30  64 1.49
  64  0.056  0.470  0.070-  36 1.40  54 1.40  63 1.49
  65  0.436  0.126  0.138- 104 1.28  85 1.28  66 1.50
  66  0.470  0.060  0.068-  56 1.40  37 1.40  65 1.50
  67  0.444  0.438  0.143-  86 1.26 103 1.30  68 1.49
  68  0.473  0.472  0.070-  55 1.40  38 1.40  67 1.49
  69  0.126  0.434  0.361-  87 1.26  93 1.30  70 1.49
  70  0.060  0.470  0.432-  39 1.40  45 1.40  69 1.49
  71  0.439  0.435  0.361-  95 1.26  88 1.30  72 1.49
  72  0.470  0.470  0.432-  40 1.40  47 1.40  71 1.49
  73  0.437  0.126  0.361-  89 1.27  94 1.28  74 1.50
  74  0.470  0.060  0.433-  46 1.40  41 1.40  73 1.50
  75  0.882  0.562  0.857-  90 1.26  96 1.30  76 1.49
  76  0.944  0.528  0.931-  48 1.40  42 1.40  75 1.49
  77  0.556  0.562  0.857-  98 1.26  91 1.30  78 1.49
  78  0.527  0.528  0.930-  43 1.40  50 1.40  77 1.49
  79  0.564  0.873  0.862-  97 1.28  92 1.28  80 1.50
  80  0.530  0.940  0.933-  49 1.40  44 1.40  79 1.50
  81  0.845  0.500  0.669-  57 1.30   5 1.97
  82  0.658  0.847  0.666-  59 1.27   1 1.99
  83  0.497  0.655  0.666-  61 1.26   2 2.02
  84  0.147  0.502  0.172-  63 1.30   6 1.97
  85  0.342  0.154  0.165-  65 1.28   3 2.03
  86  0.510  0.350  0.172-  67 1.26   4 2.07
  87  0.151  0.345  0.334-  69 1.26   3 2.03
  88  0.345  0.500  0.331-  71 1.30   6 1.97
  89  0.503  0.153  0.334-  73 1.27   4 1.99
  90  0.861  0.650  0.829-  75 1.26   1 2.07
  91  0.650  0.497  0.828-  77 1.30   5 1.97
  92  0.497  0.845  0.835-  79 1.28   2 2.02
  93  0.155  0.500  0.332-  69 1.30   6 1.97
  94  0.343  0.152  0.334-  73 1.28   3 1.99
  95  0.503  0.346  0.333-  71 1.26   4 2.02
  96  0.853  0.496  0.828-  75 1.30   5 1.97
  97  0.658  0.846  0.835-  79 1.28   1 2.03
  98  0.489  0.650  0.828-  77 1.26   2 2.07
  99  0.850  0.655  0.667-  57 1.26   1 2.03
 100  0.655  0.500  0.668-  61 1.30   5 1.97
 101  0.498  0.846  0.667-  59 1.28   2 1.99
 102  0.139  0.349  0.172-  63 1.26   3 2.07
 103  0.349  0.503  0.172-  67 1.30   6 1.98
 104  0.503  0.154  0.165-  65 1.28   4 2.02
 105  0.669  0.662  0.770-  31 0.98   5 1.96   2 2.02   1 2.02
 106  0.331  0.337  0.230-  32 0.98   6 1.96   4 2.02   3 2.02
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
 -0.000000  0.500000 -0.000000      1.000000
  0.500000  0.500000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.000474 -0.040617 -0.000014      1.000000
 -0.034425  0.019652  0.000044      1.000000
 -0.034898 -0.020965  0.000030      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 =    106
   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  26
 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 =     408.0000    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.               =      29.31       197.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.832110  1.572460  9.420768  0.692407
  Thomas-Fermi vector in A             =   1.945110
 
 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           60
 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 :     3107.01
      direct lattice vectors                 reciprocal lattice vectors
    -6.981039368-12.228715497  0.001653720    -0.000947408 -0.081233892 -0.000028535
   -14.428438959  0.168278642 -0.011027854    -0.068849230  0.039304155  0.000087616
    -0.018629122  0.006361943-17.492860869     0.000043314 -0.000032458 -0.057166236

  length of vectors
    14.081065162 14.429424455 17.492871945     0.081239422  0.079278249  0.057166262


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3107.01
      direct lattice vectors                 reciprocal lattice vectors
    -6.981039368-12.228715497  0.001653720    -0.000947408 -0.081233892 -0.000028535
   -14.428438959  0.168278642 -0.011027854    -0.068849230  0.039304155  0.000087616
    -0.018629122  0.006361943-17.492860869     0.000043314 -0.000032458 -0.057166236

  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
  -0.00047370 -0.04061695 -0.00001427       0.250
  -0.03442462  0.01965208  0.00004381       0.250
  -0.03489832 -0.02096487  0.00002954       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) 
   0.74614795  0.74711990  0.74925222
   0.50802386  0.74682250  0.74897150
   0.25435355  0.25212877  0.25139571
   0.49214189  0.25300659  0.25111065
   0.74513024  0.50969509  0.75054284
   0.25477904  0.48986174  0.24946344
   0.94448308  0.37902322  0.56325676
   0.68002996  0.94610434  0.56016572
   0.37842683  0.67542077  0.55880896
   0.05207019  0.62139671  0.06503358
   0.32082815  0.05325669  0.06039968
   0.62404310  0.32654059  0.06063393
   0.05294524  0.32453611  0.44166067
   0.32370912  0.62150387  0.43712241
   0.62473783  0.05501218  0.43913895
   0.95091979  0.67308500  0.94022927
   0.67398948  0.37766470  0.93567655
   0.37517066  0.94545728  0.93918223
   0.05578082  0.62085499  0.43714494
   0.32138083  0.05298087  0.43998619
   0.62170158  0.32546695  0.44053222
   0.94786122  0.37689061  0.93565034
   0.67893583  0.94673353  0.93967033
   0.37598045  0.67370931  0.93949939
   0.94741256  0.67527097  0.55878681
   0.67645163  0.37935710  0.56222508
   0.37662909  0.94415244  0.56103750
   0.04897188  0.32522496  0.06048664
   0.32606147  0.62255600  0.06446080
   0.62460841  0.05455962  0.06087290
   0.66554462  0.66979837  0.82569480
   0.33463071  0.32953310  0.17454088
   0.96935509  0.43126305  0.53525762
   0.60166526  0.97023844  0.53330987
   0.43068698  0.59895738  0.53234900
   0.02886247  0.56852266  0.03626212
   0.39906579  0.02923347  0.03342492
   0.57073419  0.40238429  0.03354376
   0.02901655  0.40117221  0.46784480
   0.40071187  0.56919698  0.46490998
   0.57130825  0.03000369  0.46638020
   0.97322405  0.59708871  0.96711653
   0.59806452  0.43063176  0.96429225
   0.42889743  0.97003680  0.96640749
   0.03100710  0.56856688  0.46516583
   0.39972942  0.02886426  0.46684946
   0.56948777  0.40190927  0.46701735
   0.97102762  0.42979228  0.96442007
   0.60070903  0.97077091  0.96665022
   0.42927097  0.59783780  0.96656786
   0.97138133  0.59863559  0.53258783
   0.59947439  0.43167522  0.53443693
   0.43007751  0.96910542  0.53376713
   0.02663764  0.40124129  0.03360624
   0.40195699  0.56959004  0.03581709
   0.57086720  0.03000094  0.03365048
   0.87443600  0.56525548  0.63952218
   0.94027306  0.53017892  0.56806535
   0.56456589  0.87349934  0.63885895
   0.53120899  0.93947074  0.56754514
   0.56115939  0.56515117  0.63905931
   0.53009988  0.53036986  0.56753997
   0.11795110  0.43677434  0.14314859
   0.05584039  0.47041699  0.06995852
   0.43637102  0.12631851  0.13837923
   0.46985663  0.05962350  0.06754295
   0.44378015  0.43803568  0.14290706
   0.47257394  0.47165002  0.06973760
   0.12608606  0.43442143  0.36100086
   0.06012785  0.46961145  0.43238729
   0.43880676  0.43528378  0.36058341
   0.46999142  0.47043315  0.43187100
   0.43659140  0.12593703  0.36144763
   0.47014996  0.05970881  0.43263815
   0.88201073  0.56170556  0.85747347
   0.94408885  0.52789150  0.93070595
   0.55593309  0.56195640  0.85702575
   0.52738196  0.52849962  0.93033404
   0.56364290  0.87340643  0.86184075
   0.52995526  0.94034073  0.93255509
   0.84506836  0.50004644  0.66857521
   0.65816558  0.84698879  0.66638602
   0.49677639  0.65455668  0.66634402
   0.14738943  0.50219952  0.17195961
   0.34212419  0.15365600  0.16540584
   0.51021470  0.34988848  0.17158458
   0.15101682  0.34482762  0.33395950
   0.34456352  0.50042163  0.33149759
   0.50304277  0.15333891  0.33375221
   0.86050926  0.65004446  0.82903617
   0.65044579  0.49660501  0.82812750
   0.49708127  0.84547018  0.83478160
   0.15515002  0.49973679  0.33173222
   0.34297963  0.15228078  0.33398013
   0.50308280  0.34576483  0.33348112
   0.85261673  0.49636182  0.82842288
   0.65803490  0.84579609  0.83499440
   0.48944786  0.65010456  0.82834479
   0.84992646  0.65460844  0.66680897
   0.65530684  0.49988495  0.66818007
   0.49784545  0.84645077  0.66659129
   0.13934294  0.34859975  0.17184188
   0.34908381  0.50324050  0.17163617
   0.50291839  0.15429016  0.16537719
   0.66923885  0.66230877  0.77005945
   0.33088717  0.33718311  0.23016468
 
 position of ions in cartesian coordinates  (Angst):
 -16.00262000 -8.99394000-13.11357000
 -14.33597000 -6.08204000-13.10905000
  -5.41816000 -3.06639000 -4.39999000
  -7.09083000 -5.97409000 -4.39462000
 -12.56987000 -9.02144000-13.13353000
  -8.85121000 -3.03160000 -4.36881000
 -12.07268000-11.48245000 -9.85559000
 -18.40856000 -8.15312000 -9.80821000
 -12.39749000 -4.51046000 -9.78199000
  -9.33050000 -0.53177000 -1.14439000
  -3.00925000 -3.91397000 -1.05662000
  -9.06907000 -7.57591000 -1.06323000
  -5.06039000 -0.59003000 -7.72940000
 -11.23530000 -3.85118000 -7.65284000
  -5.16324000 -7.62769000 -7.68137000
 -16.36749000-11.50928000-16.45315000
 -10.17169000 -8.17252000-16.37071000
 -16.27805000 -4.42278000-16.43879000
  -9.35552000 -0.57487000 -7.65367000
  -3.01620000 -3.91836000 -7.69667000
  -9.04431000 -7.54504000 -7.70873000
 -12.07243000-11.52175000-16.36979000
 -18.41707000 -8.13722000-16.44684000
 -12.36281000 -4.47841000-16.44134000
 -16.36744000-11.46845000 -9.78066000
 -10.20634000 -8.20472000 -9.83799000
 -16.26236000 -4.44324000 -9.82394000
  -5.03549000 -0.54375000 -1.06159000
 -11.25996000 -3.88214000 -1.13393000
  -5.14876000 -7.62859000 -1.06441000
 -14.32572000 -8.02079000-14.45005000
  -7.09397000 -4.03554000 -3.05630000
 -12.99953000-11.77799000 -9.36634000
 -18.20921000 -7.19093000 -9.33882000
 -11.65858000 -5.16257000 -9.31820000
  -8.40506000 -0.25705000 -0.64055000
  -3.20831000 -4.87493000 -0.58436000
  -9.79072000 -6.91142000 -0.59027000
  -5.99957000 -0.28435000 -8.18832000
 -11.01867000 -4.80145000 -8.13822000
  -4.42992000 -6.97835000 -8.15771000
 -15.42719000-11.79465000-16.92261000
 -10.40642000 -7.23496000-16.87199000
 -17.00827000 -5.07548000-16.91522000
  -8.42866000 -0.28054000 -8.14330000
  -3.21569000 -4.88035000 -8.16619000
  -9.78324000 -6.89350000 -8.17296000
 -12.99798000-11.79596000-16.87360000
 -18.21829000 -7.17639000-16.91919000
 -11.64063000 -5.14268000-16.91392000
 -15.42855000-11.77462000 -9.32148000
 -10.42331000 -7.25476000 -9.35260000
 -16.99501000 -5.09282000 -9.34709000
  -5.97587000 -0.25801000 -0.59225000
 -11.02504000 -4.81934000 -0.63216000
  -4.41874000 -6.97571000 -0.58803000
 -14.27214000-10.59404000-11.19186000
 -14.22432000-11.40550000 -9.94138000
 -16.55639000 -6.75286000-11.18417000
 -17.27406000 -6.33430000 -9.93747000
 -12.08363000 -6.76309000-11.18428000
 -11.36363000 -6.38958000 -9.93287000
  -7.12806000 -1.36798000 -2.50870000
  -7.17851000 -0.60325000 -1.22887000
  -4.87148000 -5.31412000 -2.42132000
  -4.14162000 -5.73528000 -1.18140000
  -9.42088000 -5.35224000 -2.50395000
 -10.10553000 -5.69916000 -1.22433000
  -7.15496000 -1.46647000 -6.31952000
  -7.20357000 -0.65351000 -7.56877000
  -9.35051000 -5.29050000 -6.31171000
 -10.07669000 -5.66548000 -7.55907000
  -4.87167000 -5.31546000 -6.32342000
  -4.15170000 -5.73653000 -7.56796000
 -14.27786000-10.68588000-15.00440000
 -14.22471000-11.45024000-16.28497000
 -12.00511000 -6.69833000-14.99711000
 -11.32443000 -6.35435000-16.27916000
 -16.55276000 -6.74017000-15.08476000
 -17.28466000 -6.31650000-16.32255000
 -13.12680000-10.24570000-11.69941000
 -16.82782000 -7.90175000-11.66525000
 -12.92466000 -5.96055000-11.66266000
  -8.27809000 -1.71678000 -3.01336000
  -4.60848000 -4.15683000 -2.89455000
  -8.61337000 -6.17930000 -3.00452000
  -6.03580000 -1.78659000 -5.84546000
  -9.63189000 -4.12725000 -5.80379000
  -5.73042000 -6.12364000 -5.83914000
 -15.40182000-10.40826000-14.50796000
 -11.72145000 -7.86528000-14.49072000
 -15.68451000 -5.93108000-14.61122000
  -8.29971000 -1.81108000 -5.80820000
  -4.59775000 -4.16645000 -5.84338000
  -8.50710000 -6.09175000 -5.83652000
 -13.12931000-10.33761000-14.49555000
 -16.81284000 -7.89928000-14.61468000
 -12.81228000 -5.87065000-14.49648000
 -15.39077000-10.27911000-11.67021000
 -11.79973000 -7.92519000-11.69281000
 -15.70086000 -5.94133000-11.66910000
  -6.00571000 -1.64423000 -3.00962000
  -9.70114000 -4.18307000 -3.00738000
  -5.74014000 -6.12303000 -2.89379000
 -14.24241000 -8.06758000-13.47674000
  -7.17925000 -3.98812000 -4.02941000
 


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


 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   191637. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      31995. kBytes
   fftplans  :       9846. kBytes
   grid      :      29901. kBytes
   one-center:        279. kBytes
   wavefun   :      89616. kBytes
 
     INWAV:  cpu time    9.7825: real time    9.8186
 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          601 (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    0.0051: real time    0.0051


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


    POTLOK:  cpu time    0.4721: real time    0.4734
    SETDIJ:  cpu time    0.0253: real time    0.0253
    TRIAL :  cpu time   12.8481: real time   12.8611
    CORREC:  cpu time    3.8495: real time    3.8525
    CHARGE:  cpu time    0.8844: real time    0.8854
    --------------------------------------------
      LOOP:  cpu time   18.1123: real time   18.1307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7524327E+03  (-0.9882929E-09)
 number of electron     408.0000016 magnetization       4.0000000
 augmentation part       31.4769218 magnetization       2.1687725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       253.33719719
  Ewald energy   TEWEN  =     16974.00916207
  -Hartree energ DENC   =    -36981.81606577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1419.44342411
  PAW double counting   =     37476.98121712   -37392.99895921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5126.86874018
  atomic energy  EATOM  =     22625.48007882
  ---------------------------------------------------
  free energy    TOTEN  =      -752.43268586 eV

  energy without entropy =     -752.43268586  energy(sigma->0) =     -752.43268586


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




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


    POTLOK:  cpu time    0.5268: real time    0.5294
    SETDIJ:  cpu time    0.0258: real time    0.0259
    TRIAL :  cpu time   12.8563: real time   12.8727
    CORREC:  cpu time    3.7403: real time    3.7446
    CHARGE:  cpu time    0.8846: real time    0.8853
    --------------------------------------------
      LOOP:  cpu time   18.0345: real time   18.0587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8731149E-09  (-0.8228264E-09)
 number of electron     408.0000016 magnetization       4.0000000
 augmentation part       31.4769222 magnetization       2.1687732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       253.33719719
  Ewald energy   TEWEN  =     16974.00916207
  -Hartree energ DENC   =    -36981.81608647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1419.44342454
  PAW double counting   =     37476.98162999   -37392.99937532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5126.86871666
  atomic energy  EATOM  =     22625.48007882
  ---------------------------------------------------
  free energy    TOTEN  =      -752.43268586 eV

  energy without entropy =     -752.43268586  energy(sigma->0) =     -752.43268586


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


  average scaling for gradient   1.0765


 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 -42.9213       2 -42.8976       3 -42.9159       4 -42.9036       5 -83.3489
       6 -83.3490       7 -40.3350       8 -39.8728       9 -40.2712      10 -40.3795
      11 -39.9484      12 -40.3129      13 -40.2725      14 -40.3379      15 -39.8690
      16 -40.3132      17 -40.3821      18 -39.9460      19 -40.3365      20 -39.8721
      21 -40.2716      22 -40.3815      23 -39.9492      24 -40.3117      25 -40.2724
      26 -40.3389      27 -39.8680      28 -40.3146      29 -40.3812      30 -39.9463
      31 -43.3433      32 -43.3418      33 -57.1931      34 -56.7035      35 -57.1666
      36 -57.2362      37 -56.7873      38 -57.2083      39 -57.1661      40 -57.1945
      41 -56.7030      42 -57.2082      43 -57.2368      44 -56.7864      45 -57.1933
      46 -56.7024      47 -57.1654      48 -57.2385      49 -56.7864      50 -57.2077
      51 -57.1665      52 -57.1931      53 -56.7016      54 -57.2104      55 -57.2359
      56 -56.7858      57 -60.0392      58 -57.4686      59 -59.3669      60 -56.9257
      61 -60.0356      62 -57.4684      63 -60.0806      64 -57.5109      65 -59.4681
      66 -57.0152      67 -60.0799      68 -57.5102      69 -60.0357      70 -57.4686
      71 -60.0384      72 -57.4681      73 -59.3689      74 -56.9260      75 -60.0807
      76 -57.5117      77 -60.0794      78 -57.5101      79 -59.4683      80 -57.0149
      81 -78.8756      82 -77.8577      83 -78.5109      84 -78.9310      85 -77.9413
      86 -78.5219      87 -78.5132      88 -78.8751      89 -77.8575      90 -78.5229
      91 -78.9290      92 -77.9391      93 -78.8737      94 -77.8577      95 -78.5166
      96 -78.9257      97 -77.9445      98 -78.5194      99 -78.5176     100 -78.8751
     101 -77.8528     102 -78.5220     103 -78.9256     104 -77.9422     105 -78.9510
     106 -78.9497
 
 
 
 E-fermi :  -2.3720     XC(G=0):  -3.9230     alpha+bet : -2.7882


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -67.9490      1.00000
      2     -67.9488      1.00000
      3     -41.9230      1.00000
      4     -41.9228      1.00000
      5     -41.8416      1.00000
      6     -41.8412      1.00000
      7     -41.6640      1.00000
      8     -41.6639      1.00000
      9     -25.2736      1.00000
     10     -25.2709      1.00000
     11     -25.1821      1.00000
     12     -25.1791      1.00000
     13     -25.1195      1.00000
     14     -25.1171      1.00000
     15     -25.1157      1.00000
     16     -25.1135      1.00000
     17     -24.5450      1.00000
     18     -24.5419      1.00000
     19     -24.4236      1.00000
     20     -24.4201      1.00000
     21     -23.1135      1.00000
     22     -23.1124      1.00000
     23     -23.0230      1.00000
     24     -23.0218      1.00000
     25     -22.9112      1.00000
     26     -22.9095      1.00000
     27     -22.8666      1.00000
     28     -22.8658      1.00000
     29     -22.8622      1.00000
     30     -22.8614      1.00000
     31     -22.2512      1.00000
     32     -22.2500      1.00000
     33     -22.1426      1.00000
     34     -22.1405      1.00000
     35     -19.7730      1.00000
     36     -19.7717      1.00000
     37     -19.7316      1.00000
     38     -19.7296      1.00000
     39     -19.3155      1.00000
     40     -19.2319      1.00000
     41     -17.4419      1.00000
     42     -17.4272      1.00000
     43     -17.3853      1.00000
     44     -17.3847      1.00000
     45     -16.9193      1.00000
     46     -16.8702      1.00000
     47     -16.8685      1.00000
     48     -16.8339      1.00000
     49     -16.8264      1.00000
     50     -16.8247      1.00000
     51     -16.4280      1.00000
     52     -16.3452      1.00000
     53     -14.7579      1.00000
     54     -14.6626      1.00000
     55     -14.6123      1.00000
     56     -14.5879      1.00000
     57     -14.0968      1.00000
     58     -13.9762      1.00000
     59     -13.3484      1.00000
     60     -13.3331      1.00000
     61     -13.2968      1.00000
     62     -13.2906      1.00000
     63     -12.8898      1.00000
     64     -12.8513      1.00000
     65     -12.8067      1.00000
     66     -12.5391      1.00000
     67     -12.4821      1.00000
     68     -12.4309      1.00000
     69     -12.0530      1.00000
     70     -12.0035      1.00000
     71     -11.9407      1.00000
     72     -11.8940      1.00000
     73     -11.8845      1.00000
     74     -11.7514      1.00000
     75     -11.4818      1.00000
     76     -11.3770      1.00000
     77     -11.2420      1.00000
     78     -10.9773      1.00000
     79     -10.9574      1.00000
     80     -10.9097      1.00000
     81     -10.8887      1.00000
     82     -10.6213      1.00000
     83     -10.6086      1.00000
     84     -10.5489      1.00000
     85     -10.5252      1.00000
     86     -10.4915      1.00000
     87     -10.3621      1.00000
     88     -10.2612      1.00000
     89     -10.2294      1.00000
     90     -10.1267      1.00000
     91     -10.1050      1.00000
     92     -10.0949      1.00000
     93     -10.0212      1.00000
     94      -9.9452      1.00000
     95      -9.9318      1.00000
     96      -9.8909      1.00000
     97      -9.7117      1.00000
     98      -9.6222      1.00000
     99      -9.5275      1.00000
    100      -9.4764      1.00000
    101      -9.4117      1.00000
    102      -9.4000      1.00000
    103      -9.3240      1.00000
    104      -9.3056      1.00000
    105      -9.1725      1.00000
    106      -9.1529      1.00000
    107      -9.1287      1.00000
    108      -9.1115      1.00000
    109      -9.1008      1.00000
    110      -9.0887      1.00000
    111      -9.0780      1.00000
    112      -9.0515      1.00000
    113      -9.0332      1.00000
    114      -9.0158      1.00000
    115      -8.9946      1.00000
    116      -8.9573      1.00000
    117      -8.9386      1.00000
    118      -8.8463      1.00000
    119      -8.7132      1.00000
    120      -8.6802      1.00000
    121      -8.5942      1.00000
    122      -8.5848      1.00000
    123      -8.5799      1.00000
    124      -8.5694      1.00000
    125      -8.5520      1.00000
    126      -8.5369      1.00000
    127      -8.5254      1.00000
    128      -8.4586      1.00000
    129      -8.3849      1.00000
    130      -8.2963      1.00000
    131      -8.1416      1.00000
    132      -8.0840      1.00000
    133      -8.0596      1.00000
    134      -7.9618      1.00000
    135      -7.7742      1.00000
    136      -7.7506      1.00000
    137      -7.6202      1.00000
    138      -7.5951      1.00000
    139      -7.5724      1.00000
    140      -7.3839      1.00000
    141      -7.2457      1.00000
    142      -7.2224      1.00000
    143      -7.1563      1.00000
    144      -7.1488      1.00000
    145      -7.1179      1.00000
    146      -7.0861      1.00000
    147      -6.8437      1.00000
    148      -6.7176      1.00000
    149      -6.5392      1.00000
    150      -6.5210      1.00000
    151      -6.4879      1.00000
    152      -6.4730      1.00000
    153      -6.4421      1.00000
    154      -6.4225      1.00000
    155      -6.2966      1.00000
    156      -6.2671      1.00000
    157      -6.0693      1.00000
    158      -5.9998      1.00000
    159      -5.9550      1.00000
    160      -5.9474      1.00000
    161      -5.8260      1.00000
    162      -5.8128      1.00000
    163      -5.7795      1.00000
    164      -5.7344      1.00000
    165      -5.5638      1.00000
    166      -5.5230      1.00000
    167      -5.3893      1.00000
    168      -5.3876      1.00000
    169      -5.3357      1.00000
    170      -5.3294      1.00000
    171      -5.3190      1.00000
    172      -5.2697      1.00000
    173      -5.2362      1.00000
    174      -5.1562      1.00000
    175      -5.1229      1.00000
    176      -5.0972      1.00000
    177      -5.0611      1.00000
    178      -5.0581      1.00000
    179      -4.9668      1.00000
    180      -4.9275      1.00000
    181      -4.8291      1.00000
    182      -4.8244      1.00000
    183      -4.8096      1.00000
    184      -4.7923      1.00000
    185      -4.7844      1.00000
    186      -4.7617      1.00000
    187      -4.7382      1.00000
    188      -4.7295      1.00000
    189      -4.7120      1.00000
    190      -4.7042      1.00000
    191      -4.6514      1.00000
    192      -4.6373      1.00000
    193      -4.6174      1.00000
    194      -4.5533      1.00000
    195      -4.4972      1.00000
    196      -4.4058      1.00000
    197      -4.3755      1.00000
    198      -4.3421      1.00000
    199      -4.2668      1.00000
    200      -4.2364      1.00000
    201      -4.1725      1.00000
    202      -4.1102      1.00000
    203      -2.6435      1.00000
    204      -2.6173      1.00000
    205      -2.4598      1.00000
    206      -2.4344      1.00000
    207      -2.3227      0.00000
    208      -2.0751      0.00000
    209      -1.0468      0.00000
    210      -1.0235      0.00000
    211      -0.9072      0.00000
    212      -0.8816      0.00000
    213      -0.7321      0.00000
    214      -0.6750      0.00000
    215      -0.5051      0.00000
    216      -0.3591      0.00000
    217       0.2581      0.00000
    218       0.3781      0.00000
    219       0.3798      0.00000
    220       0.4282      0.00000
    221       0.4502      0.00000
    222       0.4957      0.00000
    223       0.7532      0.00000
    224       0.7910      0.00000
    225       0.8198      0.00000
    226       0.8284      0.00000
    227       0.9057      0.00000
    228       0.9205      0.00000
    229       1.0867      0.00000
    230       1.2570      0.00000
    231       1.3572      0.00000
    232       1.4752      0.00000
    233       1.5862      0.00000
    234       1.6774      0.00000
    235       1.7662      0.00000
    236       1.7849      0.00000
    237       1.8890      0.00000
    238       1.9097      0.00000
    239       1.9338      0.00000
    240       2.0688      0.00000
    241       2.1787      0.00000
    242       2.2344      0.00000
    243       2.2785      0.00000
    244       2.2863      0.00000
    245       2.3155      0.00000
    246       2.4116      0.00000
    247       2.4686      0.00000
    248       2.5404      0.00000
    249       2.5428      0.00000
    250       2.5660      0.00000
    251       2.6004      0.00000
    252       2.6509      0.00000
    253       2.6749      0.00000
    254       2.7070      0.00000
    255       2.7680      0.00000
    256       2.8557      0.00000
    257       3.0092      0.00000
    258       3.0945      0.00000
    259       3.1905      0.00000
    260       3.2373      0.00000
    261       3.2706      0.00000
    262       3.3128      0.00000
    263       3.3170      0.00000
    264       3.4608      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -67.9490      1.00000
      2     -67.9488      1.00000
      3     -41.9230      1.00000
      4     -41.9228      1.00000
      5     -41.8416      1.00000
      6     -41.8412      1.00000
      7     -41.6640      1.00000
      8     -41.6639      1.00000
      9     -25.2729      1.00000
     10     -25.2717      1.00000
     11     -25.1813      1.00000
     12     -25.1800      1.00000
     13     -25.1191      1.00000
     14     -25.1181      1.00000
     15     -25.1145      1.00000
     16     -25.1141      1.00000
     17     -24.5450      1.00000
     18     -24.5419      1.00000
     19     -24.4235      1.00000
     20     -24.4201      1.00000
     21     -23.1135      1.00000
     22     -23.1124      1.00000
     23     -23.0228      1.00000
     24     -23.0219      1.00000
     25     -22.9111      1.00000
     26     -22.9096      1.00000
     27     -22.8663      1.00000
     28     -22.8661      1.00000
     29     -22.8619      1.00000
     30     -22.8617      1.00000
     31     -22.2512      1.00000
     32     -22.2500      1.00000
     33     -22.1426      1.00000
     34     -22.1405      1.00000
     35     -19.7726      1.00000
     36     -19.7720      1.00000
     37     -19.7309      1.00000
     38     -19.7304      1.00000
     39     -19.3155      1.00000
     40     -19.2319      1.00000
     41     -17.4337      1.00000
     42     -17.4332      1.00000
     43     -17.3862      1.00000
     44     -17.3860      1.00000
     45     -16.9193      1.00000
     46     -16.8696      1.00000
     47     -16.8691      1.00000
     48     -16.8336      1.00000
     49     -16.8261      1.00000
     50     -16.8254      1.00000
     51     -16.4280      1.00000
     52     -16.3452      1.00000
     53     -14.7081      1.00000
     54     -14.7075      1.00000
     55     -14.6039      1.00000
     56     -14.6038      1.00000
     57     -14.0977      1.00000
     58     -13.9773      1.00000
     59     -13.3413      1.00000
     60     -13.3410      1.00000
     61     -13.2973      1.00000
     62     -13.2962      1.00000
     63     -12.8907      1.00000
     64     -12.8080      1.00000
     65     -12.6956      1.00000
     66     -12.6868      1.00000
     67     -12.4741      1.00000
     68     -12.4717      1.00000
     69     -12.0162      1.00000
     70     -11.9676      1.00000
     71     -11.9564      1.00000
     72     -11.9047      1.00000
     73     -11.8964      1.00000
     74     -11.7500      1.00000
     75     -11.4825      1.00000
     76     -11.3769      1.00000
     77     -11.1385      1.00000
     78     -11.1352      1.00000
     79     -10.9637      1.00000
     80     -10.9602      1.00000
     81     -10.7590      1.00000
     82     -10.6811      1.00000
     83     -10.5492      1.00000
     84     -10.5404      1.00000
     85     -10.4420      1.00000
     86     -10.4373      1.00000
     87     -10.3985      1.00000
     88     -10.3938      1.00000
     89     -10.2699      1.00000
     90     -10.2152      1.00000
     91     -10.0827      1.00000
     92      -9.9992      1.00000
     93      -9.9896      1.00000
     94      -9.9541      1.00000
     95      -9.8914      1.00000
     96      -9.8518      1.00000
     97      -9.7806      1.00000
     98      -9.6036      1.00000
     99      -9.5636      1.00000
    100      -9.5093      1.00000
    101      -9.4614      1.00000
    102      -9.3712      1.00000
    103      -9.2778      1.00000
    104      -9.2661      1.00000
    105      -9.2237      1.00000
    106      -9.1693      1.00000
    107      -9.1279      1.00000
    108      -9.1229      1.00000
    109      -9.0723      1.00000
    110      -9.0667      1.00000
    111      -9.0575      1.00000
    112      -9.0556      1.00000
    113      -9.0357      1.00000
    114      -9.0319      1.00000
    115      -8.9924      1.00000
    116      -8.9421      1.00000
    117      -8.9161      1.00000
    118      -8.8809      1.00000
    119      -8.7134      1.00000
    120      -8.6800      1.00000
    121      -8.5922      1.00000
    122      -8.5831      1.00000
    123      -8.5761      1.00000
    124      -8.5749      1.00000
    125      -8.5552      1.00000
    126      -8.5326      1.00000
    127      -8.5325      1.00000
    128      -8.4609      1.00000
    129      -8.3856      1.00000
    130      -8.2933      1.00000
    131      -8.1427      1.00000
    132      -8.0603      1.00000
    133      -8.0138      1.00000
    134      -8.0028      1.00000
    135      -7.8731      1.00000
    136      -7.7545      1.00000
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    140      -7.3626      1.00000
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    143      -7.1771      1.00000
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    264       3.4663      0.00000

 k-point     3 :      -0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -67.9488      1.00000
      3     -41.9230      1.00000
      4     -41.9228      1.00000
      5     -41.8416      1.00000
      6     -41.8412      1.00000
      7     -41.6640      1.00000
      8     -41.6639      1.00000
      9     -25.2736      1.00000
     10     -25.2709      1.00000
     11     -25.1821      1.00000
     12     -25.1792      1.00000
     13     -25.1195      1.00000
     14     -25.1171      1.00000
     15     -25.1157      1.00000
     16     -25.1135      1.00000
     17     -24.5450      1.00000
     18     -24.5419      1.00000
     19     -24.4236      1.00000
     20     -24.4201      1.00000
     21     -23.1135      1.00000
     22     -23.1124      1.00000
     23     -23.0230      1.00000
     24     -23.0218      1.00000
     25     -22.9112      1.00000
     26     -22.9094      1.00000
     27     -22.8666      1.00000
     28     -22.8658      1.00000
     29     -22.8622      1.00000
     30     -22.8614      1.00000
     31     -22.2512      1.00000
     32     -22.2500      1.00000
     33     -22.1426      1.00000
     34     -22.1405      1.00000
     35     -19.7730      1.00000
     36     -19.7717      1.00000
     37     -19.7316      1.00000
     38     -19.7296      1.00000
     39     -19.3155      1.00000
     40     -19.2319      1.00000
     41     -17.4419      1.00000
     42     -17.4272      1.00000
     43     -17.3852      1.00000
     44     -17.3847      1.00000
     45     -16.9193      1.00000
     46     -16.8703      1.00000
     47     -16.8684      1.00000
     48     -16.8333      1.00000
     49     -16.8271      1.00000
     50     -16.8248      1.00000
     51     -16.4280      1.00000
     52     -16.3452      1.00000
     53     -14.7566      1.00000
     54     -14.6626      1.00000
     55     -14.6122      1.00000
     56     -14.5872      1.00000
     57     -14.0992      1.00000
     58     -13.9785      1.00000
     59     -13.3490      1.00000
     60     -13.3331      1.00000
     61     -13.2971      1.00000
     62     -13.2905      1.00000
     63     -12.8911      1.00000
     64     -12.8417      1.00000
     65     -12.8083      1.00000
     66     -12.5377      1.00000
     67     -12.4792      1.00000
     68     -12.4229      1.00000
     69     -12.0950      1.00000
     70     -11.9678      1.00000
     71     -11.9412      1.00000
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     79     -10.9590      1.00000
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     83     -10.5604      1.00000
     84     -10.5207      1.00000
     85     -10.5148      1.00000
     86     -10.3892      1.00000
     87     -10.3841      1.00000
     88     -10.3688      1.00000
     89     -10.3334      1.00000
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     91     -10.0852      1.00000
     92     -10.0591      1.00000
     93     -10.0054      1.00000
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     95      -9.8508      1.00000
     96      -9.8381      1.00000
     97      -9.7869      1.00000
     98      -9.6295      1.00000
     99      -9.5845      1.00000
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    240       2.0012      0.00000
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    262       3.2510      0.00000
    263       3.3364      0.00000
    264       3.4033      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -67.9490      1.00000
      2     -67.9488      1.00000
      3     -41.9230      1.00000
      4     -41.9228      1.00000
      5     -41.8416      1.00000
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      9     -25.2729      1.00000
     10     -25.2717      1.00000
     11     -25.1813      1.00000
     12     -25.1800      1.00000
     13     -25.1191      1.00000
     14     -25.1181      1.00000
     15     -25.1145      1.00000
     16     -25.1141      1.00000
     17     -24.5450      1.00000
     18     -24.5419      1.00000
     19     -24.4235      1.00000
     20     -24.4201      1.00000
     21     -23.1135      1.00000
     22     -23.1124      1.00000
     23     -23.0228      1.00000
     24     -23.0219      1.00000
     25     -22.9111      1.00000
     26     -22.9096      1.00000
     27     -22.8663      1.00000
     28     -22.8661      1.00000
     29     -22.8619      1.00000
     30     -22.8617      1.00000
     31     -22.2512      1.00000
     32     -22.2500      1.00000
     33     -22.1426      1.00000
     34     -22.1405      1.00000
     35     -19.7726      1.00000
     36     -19.7720      1.00000
     37     -19.7309      1.00000
     38     -19.7304      1.00000
     39     -19.3155      1.00000
     40     -19.2319      1.00000
     41     -17.4337      1.00000
     42     -17.4333      1.00000
     43     -17.3861      1.00000
     44     -17.3860      1.00000
     45     -16.9193      1.00000
     46     -16.8695      1.00000
     47     -16.8692      1.00000
     48     -16.8336      1.00000
     49     -16.8265      1.00000
     50     -16.8251      1.00000
     51     -16.4280      1.00000
     52     -16.3452      1.00000
     53     -14.7083      1.00000
     54     -14.7074      1.00000
     55     -14.6042      1.00000
     56     -14.6034      1.00000
     57     -14.0978      1.00000
     58     -13.9773      1.00000
     59     -13.3414      1.00000
     60     -13.3409      1.00000
     61     -13.2974      1.00000
     62     -13.2961      1.00000
     63     -12.8907      1.00000
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     65     -12.6962      1.00000
     66     -12.6860      1.00000
     67     -12.4757      1.00000
     68     -12.4701      1.00000
     69     -12.0170      1.00000
     70     -11.9681      1.00000
     71     -11.9554      1.00000
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     73     -11.8971      1.00000
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     86     -10.4372      1.00000
     87     -10.3967      1.00000
     88     -10.3936      1.00000
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     91     -10.0825      1.00000
     92      -9.9989      1.00000
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     95      -9.8917      1.00000
     96      -9.8522      1.00000
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    192      -4.6351      1.00000
    193      -4.6188      1.00000
    194      -4.5508      1.00000
    195      -4.4966      1.00000
    196      -4.4064      1.00000
    197      -4.3785      1.00000
    198      -4.3426      1.00000
    199      -4.2673      1.00000
    200      -4.2377      1.00000
    201      -4.1731      1.00000
    202      -4.1105      1.00000
    203      -2.6294      1.00000
    204      -2.6290      1.00000
    205      -2.4524      1.00000
    206      -2.4521      1.00000
    207      -2.2025      0.00000
    208      -2.2006      0.00000
    209      -0.9966      0.00000
    210      -0.9915      0.00000
    211      -0.9232      0.00000
    212      -0.9173      0.00000
    213      -0.7043      0.00000
    214      -0.6786      0.00000
    215      -0.5521      0.00000
    216      -0.3701      0.00000
    217       0.3048      0.00000
    218       0.3082      0.00000
    219       0.4149      0.00000
    220       0.4174      0.00000
    221       0.4606      0.00000
    222       0.4625      0.00000
    223       0.7932      0.00000
    224       0.8159      0.00000
    225       0.8236      0.00000
    226       0.9019      0.00000
    227       0.9469      0.00000
    228       0.9722      0.00000
    229       1.1695      0.00000
    230       1.1846      0.00000
    231       1.2397      0.00000
    232       1.5342      0.00000
    233       1.5410      0.00000
    234       1.5997      0.00000
    235       1.6111      0.00000
    236       1.6766      0.00000
    237       1.7133      0.00000
    238       1.8591      0.00000
    239       1.9871      0.00000
    240       2.0126      0.00000
    241       2.0846      0.00000
    242       2.0864      0.00000
    243       2.2164      0.00000
    244       2.4403      0.00000
    245       2.5361      0.00000
    246       2.5422      0.00000
    247       2.5682      0.00000
    248       2.6333      0.00000
    249       2.6918      0.00000
    250       2.6930      0.00000
    251       2.7187      0.00000
    252       2.7709      0.00000
    253       2.8584      0.00000
    254       2.8951      0.00000
    255       2.9507      0.00000
    256       2.9721      0.00000
    257       2.9805      0.00000
    258       3.0880      0.00000
    259       3.0944      0.00000
    260       3.1625      0.00000
    261       3.2172      0.00000
    262       3.3133      0.00000
    263       3.3427      0.00000
    264       3.4413      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -66.0942      1.00000
      2     -66.0939      1.00000
      3     -40.3579      1.00000
      4     -40.3578      1.00000
      5     -40.2942      1.00000
      6     -40.2941      1.00000
      7     -39.3087      1.00000
      8     -39.3073      1.00000
      9     -25.2696      1.00000
     10     -25.2669      1.00000
     11     -25.1774      1.00000
     12     -25.1745      1.00000
     13     -25.1172      1.00000
     14     -25.1144      1.00000
     15     -25.1119      1.00000
     16     -25.1092      1.00000
     17     -24.5452      1.00000
     18     -24.5422      1.00000
     19     -24.4237      1.00000
     20     -24.4202      1.00000
     21     -23.0799      1.00000
     22     -23.0788      1.00000
     23     -23.0240      1.00000
     24     -23.0229      1.00000
     25     -22.9120      1.00000
     26     -22.9103      1.00000
     27     -22.8701      1.00000
     28     -22.8693      1.00000
     29     -22.8637      1.00000
     30     -22.8629      1.00000
     31     -22.2519      1.00000
     32     -22.2508      1.00000
     33     -22.1428      1.00000
     34     -22.1407      1.00000
     35     -19.7725      1.00000
     36     -19.7712      1.00000
     37     -19.7322      1.00000
     38     -19.7301      1.00000
     39     -19.3156      1.00000
     40     -19.2319      1.00000
     41     -17.4410      1.00000
     42     -17.4265      1.00000
     43     -17.3860      1.00000
     44     -17.3855      1.00000
     45     -16.9195      1.00000
     46     -16.8687      1.00000
     47     -16.8669      1.00000
     48     -16.8339      1.00000
     49     -16.8258      1.00000
     50     -16.8242      1.00000
     51     -16.4281      1.00000
     52     -16.3452      1.00000
     53     -14.7489      1.00000
     54     -14.6575      1.00000
     55     -14.6073      1.00000
     56     -14.5851      1.00000
     57     -14.0970      1.00000
     58     -13.9763      1.00000
     59     -13.3468      1.00000
     60     -13.3321      1.00000
     61     -13.2965      1.00000
     62     -13.2902      1.00000
     63     -12.8898      1.00000
     64     -12.8195      1.00000
     65     -12.8067      1.00000
     66     -12.5151      1.00000
     67     -12.4633      1.00000
     68     -12.4171      1.00000
     69     -12.0365      1.00000
     70     -12.0017      1.00000
     71     -11.9321      1.00000
     72     -11.8874      1.00000
     73     -11.8804      1.00000
     74     -11.7504      1.00000
     75     -11.4818      1.00000
     76     -11.3767      1.00000
     77     -11.2065      1.00000
     78     -10.9436      1.00000
     79     -10.9187      1.00000
     80     -10.8767      1.00000
     81     -10.8610      1.00000
     82     -10.6050      1.00000
     83     -10.5918      1.00000
     84     -10.4851      1.00000
     85     -10.4781      1.00000
     86     -10.4289      1.00000
     87     -10.3393      1.00000
     88     -10.2325      1.00000
     89     -10.2241      1.00000
     90     -10.1040      1.00000
     91     -10.0940      1.00000
     92     -10.0881      1.00000
     93      -9.9906      1.00000
     94      -9.9360      1.00000
     95      -9.9242      1.00000
     96      -9.8790      1.00000
     97      -9.7030      1.00000
     98      -9.6200      1.00000
     99      -9.5079      1.00000
    100      -9.4731      1.00000
    101      -9.3954      1.00000
    102      -9.3877      1.00000
    103      -9.3092      1.00000
    104      -9.3014      1.00000
    105      -9.1569      1.00000
    106      -9.1444      1.00000
    107      -9.1220      1.00000
    108      -9.1018      1.00000
    109      -9.0970      1.00000
    110      -9.0781      1.00000
    111      -9.0744      1.00000
    112      -9.0469      1.00000
    113      -9.0319      1.00000
    114      -9.0092      1.00000
    115      -8.9728      1.00000
    116      -8.9499      1.00000
    117      -8.9313      1.00000
    118      -8.8376      1.00000
    119      -8.7111      1.00000
    120      -8.6791      1.00000
    121      -8.5909      1.00000
    122      -8.5844      1.00000
    123      -8.5795      1.00000
    124      -8.5688      1.00000
    125      -8.5514      1.00000
    126      -8.5366      1.00000
    127      -8.5250      1.00000
    128      -8.4571      1.00000
    129      -8.3844      1.00000
    130      -8.2931      1.00000
    131      -8.1415      1.00000
    132      -8.0596      1.00000
    133      -8.0268      1.00000
    134      -7.9204      1.00000
    135      -7.7444      1.00000
    136      -7.6737      1.00000
    137      -7.6153      1.00000
    138      -7.5884      1.00000
    139      -7.4916      1.00000
    140      -7.3694      1.00000
    141      -7.2377      1.00000
    142      -7.2170      1.00000
    143      -7.1366      1.00000
    144      -7.1167      1.00000
    145      -7.0925      1.00000
    146      -7.0621      1.00000
    147      -6.8405      1.00000
    148      -6.7162      1.00000
    149      -6.5335      1.00000
    150      -6.5147      1.00000
    151      -6.4867      1.00000
    152      -6.4703      1.00000
    153      -6.3650      1.00000
    154      -6.3464      1.00000
    155      -6.2396      1.00000
    156      -6.2150      1.00000
    157      -6.0686      1.00000
    158      -5.9921      1.00000
    159      -5.8903      1.00000
    160      -5.8692      1.00000
    161      -5.7762      1.00000
    162      -5.7577      1.00000
    163      -5.7360      1.00000
    164      -5.6917      1.00000
    165      -5.5533      1.00000
    166      -5.5117      1.00000
    167      -5.3921      1.00000
    168      -5.3604      1.00000
    169      -5.3397      1.00000
    170      -5.3149      1.00000
    171      -5.2980      1.00000
    172      -5.2310      1.00000
    173      -5.2127      1.00000
    174      -5.1154      1.00000
    175      -5.1137      1.00000
    176      -5.0844      1.00000
    177      -5.0517      1.00000
    178      -5.0302      1.00000
    179      -4.9394      1.00000
    180      -4.9150      1.00000
    181      -4.8248      1.00000
    182      -4.8089      1.00000
    183      -4.7970      1.00000
    184      -4.7859      1.00000
    185      -4.7827      1.00000
    186      -4.7574      1.00000
    187      -4.7362      1.00000
    188      -4.7280      1.00000
    189      -4.7080      1.00000
    190      -4.7066      1.00000
    191      -4.6518      1.00000
    192      -4.6370      1.00000
    193      -4.6156      1.00000
    194      -4.5518      1.00000
    195      -4.4965      1.00000
    196      -4.4051      1.00000
    197      -4.3747      1.00000
    198      -4.3420      1.00000
    199      -4.2669      1.00000
    200      -4.2365      1.00000
    201      -4.1729      1.00000
    202      -4.1107      1.00000
    203      -1.7263      0.00000
    204      -1.1500      0.00000
    205      -1.1162      0.00000
    206      -1.0648      0.00000
    207      -0.8832      0.00000
    208      -0.5823      0.00000
    209      -0.4824      0.00000
    210      -0.3538      0.00000
    211      -0.3521      0.00000
    212      -0.2068      0.00000
    213      -0.1924      0.00000
    214      -0.0825      0.00000
    215       0.1059      0.00000
    216       0.1635      0.00000
    217       0.3892      0.00000
    218       0.4332      0.00000
    219       0.4463      0.00000
    220       0.4955      0.00000
    221       0.7877      0.00000
    222       0.8138      0.00000
    223       0.8198      0.00000
    224       0.9057      0.00000
    225       0.9632      0.00000
    226       0.9660      0.00000
    227       0.9949      0.00000
    228       1.2893      0.00000
    229       1.3229      0.00000
    230       1.3646      0.00000
    231       1.4070      0.00000
    232       1.5172      0.00000
    233       1.5877      0.00000
    234       1.7574      0.00000
    235       1.7715      0.00000
    236       1.8005      0.00000
    237       1.9106      0.00000
    238       1.9144      0.00000
    239       2.0040      0.00000
    240       2.0721      0.00000
    241       2.1884      0.00000
    242       2.2359      0.00000
    243       2.2906      0.00000
    244       2.2916      0.00000
    245       2.3284      0.00000
    246       2.4175      0.00000
    247       2.4850      0.00000
    248       2.5718      0.00000
    249       2.5911      0.00000
    250       2.6012      0.00000
    251       2.6184      0.00000
    252       2.6918      0.00000
    253       2.7043      0.00000
    254       2.7442      0.00000
    255       2.8074      0.00000
    256       2.9241      0.00000
    257       3.0239      0.00000
    258       3.0990      0.00000
    259       3.1944      0.00000
    260       3.2445      0.00000
    261       3.3167      0.00000
    262       3.3270      0.00000
    263       3.3588      0.00000
    264       3.4542      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -66.0942      1.00000
      2     -66.0939      1.00000
      3     -40.3579      1.00000
      4     -40.3578      1.00000
      5     -40.2942      1.00000
      6     -40.2941      1.00000
      7     -39.3087      1.00000
      8     -39.3073      1.00000
      9     -25.2689      1.00000
     10     -25.2677      1.00000
     11     -25.1766      1.00000
     12     -25.1753      1.00000
     13     -25.1166      1.00000
     14     -25.1157      1.00000
     15     -25.1105      1.00000
     16     -25.1100      1.00000
     17     -24.5452      1.00000
     18     -24.5422      1.00000
     19     -24.4237      1.00000
     20     -24.4202      1.00000
     21     -23.0799      1.00000
     22     -23.0789      1.00000
     23     -23.0239      1.00000
     24     -23.0230      1.00000
     25     -22.9118      1.00000
     26     -22.9104      1.00000
     27     -22.8698      1.00000
     28     -22.8697      1.00000
     29     -22.8634      1.00000
     30     -22.8632      1.00000
     31     -22.2519      1.00000
     32     -22.2508      1.00000
     33     -22.1428      1.00000
     34     -22.1407      1.00000
     35     -19.7721      1.00000
     36     -19.7715      1.00000
     37     -19.7314      1.00000
     38     -19.7310      1.00000
     39     -19.3156      1.00000
     40     -19.2319      1.00000
     41     -17.4330      1.00000
     42     -17.4324      1.00000
     43     -17.3869      1.00000
     44     -17.3867      1.00000
     45     -16.9195      1.00000
     46     -16.8681      1.00000
     47     -16.8676      1.00000
     48     -16.8336      1.00000
     49     -16.8256      1.00000
     50     -16.8248      1.00000
     51     -16.4281      1.00000
     52     -16.3452      1.00000
     53     -14.7016      1.00000
     54     -14.7009      1.00000
     55     -14.5992      1.00000
     56     -14.5990      1.00000
     57     -14.0980      1.00000
     58     -13.9774      1.00000
     59     -13.3399      1.00000
     60     -13.3396      1.00000
     61     -13.2964      1.00000
     62     -13.2953      1.00000
     63     -12.8907      1.00000
     64     -12.8079      1.00000
     65     -12.6724      1.00000
     66     -12.6631      1.00000
     67     -12.4512      1.00000
     68     -12.4484      1.00000
     69     -12.0151      1.00000
     70     -11.9605      1.00000
     71     -11.9492      1.00000
     72     -11.8974      1.00000
     73     -11.8891      1.00000
     74     -11.7493      1.00000
     75     -11.4821      1.00000
     76     -11.3763      1.00000
     77     -11.1055      1.00000
     78     -11.1020      1.00000
     79     -10.9243      1.00000
     80     -10.9198      1.00000
     81     -10.7414      1.00000
     82     -10.6572      1.00000
     83     -10.4887      1.00000
     84     -10.4788      1.00000
     85     -10.4120      1.00000
     86     -10.4000      1.00000
     87     -10.3772      1.00000
     88     -10.3689      1.00000
     89     -10.2613      1.00000
     90     -10.2068      1.00000
     91     -10.0575      1.00000
     92      -9.9794      1.00000
     93      -9.9769      1.00000
     94      -9.9404      1.00000
     95      -9.8795      1.00000
     96      -9.8473      1.00000
     97      -9.7689      1.00000
     98      -9.5996      1.00000
     99      -9.5577      1.00000
    100      -9.4913      1.00000
    101      -9.4389      1.00000
    102      -9.3649      1.00000
    103      -9.2740      1.00000
    104      -9.2496      1.00000
    105      -9.2112      1.00000
    106      -9.1640      1.00000
    107      -9.1198      1.00000
    108      -9.1156      1.00000
    109      -9.0673      1.00000
    110      -9.0599      1.00000
    111      -9.0514      1.00000
    112      -9.0485      1.00000
    113      -9.0279      1.00000
    114      -9.0246      1.00000
    115      -8.9860      1.00000
    116      -8.9313      1.00000
    117      -8.9014      1.00000
    118      -8.8728      1.00000
    119      -8.7109      1.00000
    120      -8.6789      1.00000
    121      -8.5891      1.00000
    122      -8.5828      1.00000
    123      -8.5756      1.00000
    124      -8.5744      1.00000
    125      -8.5545      1.00000
    126      -8.5322      1.00000
    127      -8.5321      1.00000
    128      -8.4593      1.00000
    129      -8.3853      1.00000
    130      -8.2905      1.00000
    131      -8.1422      1.00000
    132      -8.0601      1.00000
    133      -7.9676      1.00000
    134      -7.9579      1.00000
    135      -7.8140      1.00000
    136      -7.6874      1.00000
    137      -7.6114      1.00000
    138      -7.5888      1.00000
    139      -7.3608      1.00000
    140      -7.3407      1.00000
    141      -7.2641      1.00000
    142      -7.2545      1.00000
    143      -7.1453      1.00000
    144      -7.1397      1.00000
    145      -7.1162      1.00000
    146      -7.0553      1.00000
    147      -6.8398      1.00000
    148      -6.7176      1.00000
    149      -6.5218      1.00000
    150      -6.5216      1.00000
    151      -6.4811      1.00000
    152      -6.4798      1.00000
    153      -6.3488      1.00000
    154      -6.3347      1.00000
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    158      -5.9909      1.00000
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    160      -5.8804      1.00000
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    165      -5.5349      1.00000
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    167      -5.3723      1.00000
    168      -5.3716      1.00000
    169      -5.3318      1.00000
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    176      -5.0740      1.00000
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    178      -5.0442      1.00000
    179      -4.8943      1.00000
    180      -4.8885      1.00000
    181      -4.8603      1.00000
    182      -4.8543      1.00000
    183      -4.7952      1.00000
    184      -4.7730      1.00000
    185      -4.7589      1.00000
    186      -4.7567      1.00000
    187      -4.7371      1.00000
    188      -4.7307      1.00000
    189      -4.7131      1.00000
    190      -4.7065      1.00000
    191      -4.6604      1.00000
    192      -4.6366      1.00000
    193      -4.6169      1.00000
    194      -4.5495      1.00000
    195      -4.4960      1.00000
    196      -4.4056      1.00000
    197      -4.3778      1.00000
    198      -4.3425      1.00000
    199      -4.2674      1.00000
    200      -4.2377      1.00000
    201      -4.1734      1.00000
    202      -4.1109      1.00000
    203      -1.5527      0.00000
    204      -1.5474      0.00000
    205      -0.9886      0.00000
    206      -0.9845      0.00000
    207      -0.6743      0.00000
    208      -0.6732      0.00000
    209      -0.5816      0.00000
    210      -0.3790      0.00000
    211      -0.3070      0.00000
    212      -0.2992      0.00000
    213      -0.1112      0.00000
    214      -0.1101      0.00000
    215       0.1309      0.00000
    216       0.1356      0.00000
    217       0.4142      0.00000
    218       0.4160      0.00000
    219       0.4618      0.00000
    220       0.4644      0.00000
    221       0.8161      0.00000
    222       0.8405      0.00000
    223       0.8639      0.00000
    224       0.9031      0.00000
    225       0.9582      0.00000
    226       0.9966      0.00000
    227       1.2002      0.00000
    228       1.2086      0.00000
    229       1.2685      0.00000
    230       1.3535      0.00000
    231       1.3544      0.00000
    232       1.5430      0.00000
    233       1.5607      0.00000
    234       1.6148      0.00000
    235       1.6274      0.00000
    236       1.6878      0.00000
    237       1.7808      0.00000
    238       1.8777      0.00000
    239       2.0221      0.00000
    240       2.0577      0.00000
    241       2.0936      0.00000
    242       2.0968      0.00000
    243       2.2328      0.00000
    244       2.4629      0.00000
    245       2.5517      0.00000
    246       2.5538      0.00000
    247       2.5998      0.00000
    248       2.6587      0.00000
    249       2.7138      0.00000
    250       2.7176      0.00000
    251       2.7409      0.00000
    252       2.8353      0.00000
    253       2.8950      0.00000
    254       2.8987      0.00000
    255       2.9719      0.00000
    256       2.9860      0.00000
    257       3.0065      0.00000
    258       3.0981      0.00000
    259       3.1158      0.00000
    260       3.2095      0.00000
    261       3.2385      0.00000
    262       3.3068      0.00000
    263       3.3417      0.00000
    264       3.3672      0.00000

 k-point     3 :      -0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -66.0942      1.00000
      2     -66.0939      1.00000
      3     -40.3579      1.00000
      4     -40.3578      1.00000
      5     -40.2942      1.00000
      6     -40.2941      1.00000
      7     -39.3087      1.00000
      8     -39.3073      1.00000
      9     -25.2696      1.00000
     10     -25.2669      1.00000
     11     -25.1775      1.00000
     12     -25.1745      1.00000
     13     -25.1172      1.00000
     14     -25.1144      1.00000
     15     -25.1119      1.00000
     16     -25.1092      1.00000
     17     -24.5452      1.00000
     18     -24.5422      1.00000
     19     -24.4237      1.00000
     20     -24.4202      1.00000
     21     -23.0798      1.00000
     22     -23.0789      1.00000
     23     -23.0241      1.00000
     24     -23.0229      1.00000
     25     -22.9119      1.00000
     26     -22.9102      1.00000
     27     -22.8701      1.00000
     28     -22.8693      1.00000
     29     -22.8637      1.00000
     30     -22.8629      1.00000
     31     -22.2519      1.00000
     32     -22.2508      1.00000
     33     -22.1428      1.00000
     34     -22.1407      1.00000
     35     -19.7725      1.00000
     36     -19.7712      1.00000
     37     -19.7322      1.00000
     38     -19.7301      1.00000
     39     -19.3156      1.00000
     40     -19.2319      1.00000
     41     -17.4409      1.00000
     42     -17.4265      1.00000
     43     -17.3859      1.00000
     44     -17.3855      1.00000
     45     -16.9195      1.00000
     46     -16.8688      1.00000
     47     -16.8669      1.00000
     48     -16.8334      1.00000
     49     -16.8265      1.00000
     50     -16.8242      1.00000
     51     -16.4281      1.00000
     52     -16.3452      1.00000
     53     -14.7475      1.00000
     54     -14.6575      1.00000
     55     -14.6072      1.00000
     56     -14.5843      1.00000
     57     -14.0995      1.00000
     58     -13.9785      1.00000
     59     -13.3473      1.00000
     60     -13.3320      1.00000
     61     -13.2967      1.00000
     62     -13.2901      1.00000
     63     -12.8911      1.00000
     64     -12.8091      1.00000
     65     -12.8082      1.00000
     66     -12.5132      1.00000
     67     -12.4610      1.00000
     68     -12.4089      1.00000
     69     -12.0857      1.00000
     70     -11.9607      1.00000
     71     -11.9327      1.00000
     72     -11.8946      1.00000
     73     -11.8881      1.00000
     74     -11.7489      1.00000
     75     -11.4839      1.00000
     76     -11.3765      1.00000
     77     -11.2038      1.00000
     78     -10.9328      1.00000
     79     -10.9222      1.00000
     80     -10.9182      1.00000
     81     -10.8673      1.00000
     82     -10.5663      1.00000
     83     -10.4937      1.00000
     84     -10.4806      1.00000
     85     -10.4569      1.00000
     86     -10.3779      1.00000
     87     -10.3580      1.00000
     88     -10.3518      1.00000
     89     -10.3073      1.00000
     90     -10.1976      1.00000
     91     -10.0573      1.00000
     92     -10.0322      1.00000
     93      -9.9964      1.00000
     94      -9.8933      1.00000
     95      -9.8433      1.00000
     96      -9.8268      1.00000
     97      -9.7815      1.00000
     98      -9.6184      1.00000
     99      -9.5783      1.00000
    100      -9.4727      1.00000
    101      -9.4648      1.00000
    102      -9.3296      1.00000
    103      -9.2602      1.00000
    104      -9.2445      1.00000
    105      -9.2253      1.00000
    106      -9.1798      1.00000
    107      -9.1484      1.00000
    108      -9.1245      1.00000
    109      -9.1159      1.00000
    110      -9.0759      1.00000
    111      -9.0514      1.00000
    112      -9.0341      1.00000
    113      -8.9917      1.00000
    114      -8.9730      1.00000
    115      -8.9544      1.00000
    116      -8.9489      1.00000
    117      -8.8946      1.00000
    118      -8.8903      1.00000
    119      -8.7128      1.00000
    120      -8.6788      1.00000
    121      -8.5889      1.00000
    122      -8.5818      1.00000
    123      -8.5816      1.00000
    124      -8.5679      1.00000
    125      -8.5572      1.00000
    126      -8.5401      1.00000
    127      -8.5250      1.00000
    128      -8.4613      1.00000
    129      -8.3860      1.00000
    130      -8.2878      1.00000
    131      -8.1434      1.00000
    132      -8.0613      1.00000
    133      -8.0212      1.00000
    134      -7.8781      1.00000
    135      -7.8311      1.00000
    136      -7.6823      1.00000
    137      -7.6151      1.00000
    138      -7.5147      1.00000
    139      -7.4976      1.00000
    140      -7.3759      1.00000
    141      -7.2417      1.00000
    142      -7.2381      1.00000
    143      -7.1378      1.00000
    144      -7.1167      1.00000
    145      -7.0880      1.00000
    146      -7.0525      1.00000
    147      -6.8397      1.00000
    148      -6.7191      1.00000
    149      -6.5334      1.00000
    150      -6.5143      1.00000
    151      -6.4855      1.00000
    152      -6.4698      1.00000
    153      -6.3584      1.00000
    154      -6.3526      1.00000
    155      -6.2397      1.00000
    156      -6.2170      1.00000
    157      -6.0693      1.00000
    158      -5.9898      1.00000
    159      -5.8922      1.00000
    160      -5.8689      1.00000
    161      -5.7760      1.00000
    162      -5.7583      1.00000
    163      -5.7319      1.00000
    164      -5.6989      1.00000
    165      -5.5533      1.00000
    166      -5.5118      1.00000
    167      -5.3913      1.00000
    168      -5.3611      1.00000
    169      -5.3409      1.00000
    170      -5.3100      1.00000
    171      -5.2972      1.00000
    172      -5.2344      1.00000
    173      -5.2068      1.00000
    174      -5.1315      1.00000
    175      -5.1073      1.00000
    176      -5.0701      1.00000
    177      -5.0643      1.00000
    178      -5.0364      1.00000
    179      -4.9348      1.00000
    180      -4.9033      1.00000
    181      -4.8202      1.00000
    182      -4.8010      1.00000
    183      -4.7930      1.00000
    184      -4.7820      1.00000
    185      -4.7803      1.00000
    186      -4.7678      1.00000
    187      -4.7544      1.00000
    188      -4.7345      1.00000
    189      -4.7023      1.00000
    190      -4.6976      1.00000
    191      -4.6598      1.00000
    192      -4.6286      1.00000
    193      -4.6160      1.00000
    194      -4.5484      1.00000
    195      -4.4953      1.00000
    196      -4.4060      1.00000
    197      -4.3814      1.00000
    198      -4.3430      1.00000
    199      -4.2678      1.00000
    200      -4.2391      1.00000
    201      -4.1740      1.00000
    202      -4.1112      1.00000
    203      -1.7199      0.00000
    204      -1.1558      0.00000
    205      -1.1161      0.00000
    206      -1.0567      0.00000
    207      -0.8830      0.00000
    208      -0.5833      0.00000
    209      -0.4732      0.00000
    210      -0.3865      0.00000
    211      -0.3500      0.00000
    212      -0.2071      0.00000
    213      -0.1989      0.00000
    214      -0.0825      0.00000
    215       0.1137      0.00000
    216       0.1575      0.00000
    217       0.3881      0.00000
    218       0.4326      0.00000
    219       0.4513      0.00000
    220       0.5003      0.00000
    221       0.7861      0.00000
    222       0.8153      0.00000
    223       0.8623      0.00000
    224       0.8992      0.00000
    225       0.9956      0.00000
    226       1.0535      0.00000
    227       1.1423      0.00000
    228       1.1772      0.00000
    229       1.2666      0.00000
    230       1.3230      0.00000
    231       1.4068      0.00000
    232       1.5241      0.00000
    233       1.5867      0.00000
    234       1.6369      0.00000
    235       1.6397      0.00000
    236       1.7173      0.00000
    237       1.7412      0.00000
    238       1.8675      0.00000
    239       1.9924      0.00000
    240       2.0307      0.00000
    241       2.1206      0.00000
    242       2.1279      0.00000
    243       2.3320      0.00000
    244       2.4758      0.00000
    245       2.5270      0.00000
    246       2.5549      0.00000
    247       2.5868      0.00000
    248       2.6479      0.00000
    249       2.6875      0.00000
    250       2.7520      0.00000
    251       2.7914      0.00000
    252       2.8338      0.00000
    253       2.8400      0.00000
    254       2.8463      0.00000
    255       2.9538      0.00000
    256       2.9929      0.00000
    257       3.0174      0.00000
    258       3.0678      0.00000
    259       3.1875      0.00000
    260       3.2215      0.00000
    261       3.2448      0.00000
    262       3.3256      0.00000
    263       3.3591      0.00000
    264       3.4657      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -66.0942      1.00000
      2     -66.0939      1.00000
      3     -40.3579      1.00000
      4     -40.3578      1.00000
      5     -40.2942      1.00000
      6     -40.2941      1.00000
      7     -39.3087      1.00000
      8     -39.3073      1.00000
      9     -25.2689      1.00000
     10     -25.2677      1.00000
     11     -25.1766      1.00000
     12     -25.1753      1.00000
     13     -25.1166      1.00000
     14     -25.1157      1.00000
     15     -25.1105      1.00000
     16     -25.1100      1.00000
     17     -24.5452      1.00000
     18     -24.5422      1.00000
     19     -24.4237      1.00000
     20     -24.4202      1.00000
     21     -23.0799      1.00000
     22     -23.0789      1.00000
     23     -23.0239      1.00000
     24     -23.0230      1.00000
     25     -22.9118      1.00000
     26     -22.9104      1.00000
     27     -22.8698      1.00000
     28     -22.8697      1.00000
     29     -22.8634      1.00000
     30     -22.8632      1.00000
     31     -22.2519      1.00000
     32     -22.2508      1.00000
     33     -22.1428      1.00000
     34     -22.1407      1.00000
     35     -19.7721      1.00000
     36     -19.7715      1.00000
     37     -19.7314      1.00000
     38     -19.7310      1.00000
     39     -19.3156      1.00000
     40     -19.2319      1.00000
     41     -17.4330      1.00000
     42     -17.4325      1.00000
     43     -17.3868      1.00000
     44     -17.3867      1.00000
     45     -16.9195      1.00000
     46     -16.8680      1.00000
     47     -16.8677      1.00000
     48     -16.8336      1.00000
     49     -16.8259      1.00000
     50     -16.8245      1.00000
     51     -16.4281      1.00000
     52     -16.3452      1.00000
     53     -14.7016      1.00000
     54     -14.7008      1.00000
     55     -14.5994      1.00000
     56     -14.5988      1.00000
     57     -14.0981      1.00000
     58     -13.9774      1.00000
     59     -13.3400      1.00000
     60     -13.3395      1.00000
     61     -13.2965      1.00000
     62     -13.2952      1.00000
     63     -12.8907      1.00000
     64     -12.8079      1.00000
     65     -12.6729      1.00000
     66     -12.6625      1.00000
     67     -12.4526      1.00000
     68     -12.4469      1.00000
     69     -12.0159      1.00000
     70     -11.9609      1.00000
     71     -11.9483      1.00000
     72     -11.8968      1.00000
     73     -11.8897      1.00000
     74     -11.7493      1.00000
     75     -11.4821      1.00000
     76     -11.3763      1.00000
     77     -11.1046      1.00000
     78     -11.1029      1.00000
     79     -10.9252      1.00000
     80     -10.9187      1.00000
     81     -10.7409      1.00000
     82     -10.6575      1.00000
     83     -10.4879      1.00000
     84     -10.4801      1.00000
     85     -10.4128      1.00000
     86     -10.3996      1.00000
     87     -10.3759      1.00000
     88     -10.3682      1.00000
     89     -10.2623      1.00000
     90     -10.2073      1.00000
     91     -10.0573      1.00000
     92      -9.9791      1.00000
     93      -9.9770      1.00000
     94      -9.9403      1.00000
     95      -9.8797      1.00000
     96      -9.8477      1.00000
     97      -9.7691      1.00000
     98      -9.5997      1.00000
     99      -9.5572      1.00000
    100      -9.4910      1.00000
    101      -9.4393      1.00000
    102      -9.3646      1.00000
    103      -9.2736      1.00000
    104      -9.2497      1.00000
    105      -9.2113      1.00000
    106      -9.1634      1.00000
    107      -9.1193      1.00000
    108      -9.1160      1.00000
    109      -9.0679      1.00000
    110      -9.0609      1.00000
    111      -9.0496      1.00000
    112      -9.0488      1.00000
    113      -9.0278      1.00000
    114      -9.0247      1.00000
    115      -8.9872      1.00000
    116      -8.9309      1.00000
    117      -8.9017      1.00000
    118      -8.8726      1.00000
    119      -8.7111      1.00000
    120      -8.6788      1.00000
    121      -8.5890      1.00000
    122      -8.5826      1.00000
    123      -8.5751      1.00000
    124      -8.5748      1.00000
    125      -8.5546      1.00000
    126      -8.5337      1.00000
    127      -8.5308      1.00000
    128      -8.4593      1.00000
    129      -8.3853      1.00000
    130      -8.2905      1.00000
    131      -8.1422      1.00000
    132      -8.0601      1.00000
    133      -7.9686      1.00000
    134      -7.9570      1.00000
    135      -7.8145      1.00000
    136      -7.6870      1.00000
    137      -7.6112      1.00000
    138      -7.5888      1.00000
    139      -7.3606      1.00000
    140      -7.3410      1.00000
    141      -7.2642      1.00000
    142      -7.2549      1.00000
    143      -7.1443      1.00000
    144      -7.1406      1.00000
    145      -7.1159      1.00000
    146      -7.0553      1.00000
    147      -6.8399      1.00000
    148      -6.7175      1.00000
    149      -6.5222      1.00000
    150      -6.5212      1.00000
    151      -6.4805      1.00000
    152      -6.4804      1.00000
    153      -6.3489      1.00000
    154      -6.3346      1.00000
    155      -6.2359      1.00000
    156      -6.2337      1.00000
    157      -6.0689      1.00000
    158      -5.9909      1.00000
    159      -5.8828      1.00000
    160      -5.8804      1.00000
    161      -5.7699      1.00000
    162      -5.7687      1.00000
    163      -5.7155      1.00000
    164      -5.7095      1.00000
    165      -5.5349      1.00000
    166      -5.5334      1.00000
    167      -5.3726      1.00000
    168      -5.3713      1.00000
    169      -5.3319      1.00000
    170      -5.3311      1.00000
    171      -5.2713      1.00000
    172      -5.2668      1.00000
    173      -5.1753      1.00000
    174      -5.1669      1.00000
    175      -5.0887      1.00000
    176      -5.0745      1.00000
    177      -5.0527      1.00000
    178      -5.0441      1.00000
    179      -4.8935      1.00000
    180      -4.8891      1.00000
    181      -4.8600      1.00000
    182      -4.8547      1.00000
    183      -4.7957      1.00000
    184      -4.7725      1.00000
    185      -4.7594      1.00000
    186      -4.7559      1.00000
    187      -4.7360      1.00000
    188      -4.7317      1.00000
    189      -4.7120      1.00000
    190      -4.7081      1.00000
    191      -4.6613      1.00000
    192      -4.6352      1.00000
    193      -4.6171      1.00000
    194      -4.5494      1.00000
    195      -4.4959      1.00000
    196      -4.4056      1.00000
    197      -4.3778      1.00000
    198      -4.3425      1.00000
    199      -4.2673      1.00000
    200      -4.2378      1.00000
    201      -4.1735      1.00000
    202      -4.1109      1.00000
    203      -1.5529      0.00000
    204      -1.5472      0.00000
    205      -0.9896      0.00000
    206      -0.9833      0.00000
    207      -0.6750      0.00000
    208      -0.6725      0.00000
    209      -0.5817      0.00000
    210      -0.3790      0.00000
    211      -0.3078      0.00000
    212      -0.2985      0.00000
    213      -0.1120      0.00000
    214      -0.1093      0.00000
    215       0.1308      0.00000
    216       0.1357      0.00000
    217       0.4135      0.00000
    218       0.4167      0.00000
    219       0.4622      0.00000
    220       0.4641      0.00000
    221       0.8160      0.00000
    222       0.8403      0.00000
    223       0.8644      0.00000
    224       0.9031      0.00000
    225       0.9586      0.00000
    226       0.9964      0.00000
    227       1.2011      0.00000
    228       1.2094      0.00000
    229       1.2685      0.00000
    230       1.3534      0.00000
    231       1.3544      0.00000
    232       1.5426      0.00000
    233       1.5610      0.00000
    234       1.6135      0.00000
    235       1.6258      0.00000
    236       1.6895      0.00000
    237       1.7803      0.00000
    238       1.8785      0.00000
    239       2.0183      0.00000
    240       2.0567      0.00000
    241       2.0931      0.00000
    242       2.0959      0.00000
    243       2.2320      0.00000
    244       2.4628      0.00000
    245       2.5533      0.00000
    246       2.5538      0.00000
    247       2.6012      0.00000
    248       2.6592      0.00000
    249       2.7124      0.00000
    250       2.7210      0.00000
    251       2.7439      0.00000
    252       2.8380      0.00000
    253       2.8950      0.00000
    254       2.8988      0.00000
    255       2.9717      0.00000
    256       2.9969      0.00000
    257       3.0087      0.00000
    258       3.0987      0.00000
    259       3.1102      0.00000
    260       3.2194      0.00000
    261       3.2283      0.00000
    262       3.2776      0.00000
    263       3.3511      0.00000
    264       3.3743      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
  3.018   9.743  -0.003  -0.000  -0.003  -0.009  -0.001  -0.009
  9.743  31.225  -0.015  -0.002  -0.017  -0.033  -0.003  -0.035
 -0.003  -0.015   6.844   0.000   0.004  10.315   0.000   0.009
 -0.000  -0.002   0.000   6.843   0.000   0.000  10.313   0.001
 -0.003  -0.017   0.004   0.000   6.848   0.009   0.001  10.323
 -0.009  -0.033  10.315   0.000   0.009  14.593   0.000   0.014
 -0.001  -0.003   0.000  10.313   0.001   0.000  14.589   0.001
 -0.009  -0.035   0.009   0.001  10.323   0.014   0.001  14.606
  0.005   0.012  -0.011   0.000  -0.012  -0.013   0.000  -0.013
  0.000   0.001  -0.001  -0.010   0.000  -0.001  -0.012   0.000
 -0.002  -0.005   0.006  -0.002   0.007   0.007  -0.002   0.008
  0.000   0.001   0.000  -0.010  -0.001   0.000  -0.011  -0.001
  0.002   0.006   0.009   0.000  -0.012   0.011   0.000  -0.013
 pseudopotential strength for first ion, spin component:           2
  3.018   9.743  -0.003  -0.000  -0.003  -0.009  -0.001  -0.009
  9.743  31.224  -0.015  -0.002  -0.017  -0.033  -0.003  -0.035
 -0.003  -0.015   6.844   0.000   0.004  10.315   0.000   0.009
 -0.000  -0.002   0.000   6.843   0.000   0.000  10.312   0.001
 -0.003  -0.017   0.004   0.000   6.848   0.009   0.001  10.323
 -0.009  -0.033  10.315   0.000   0.009  14.593   0.000   0.014
 -0.001  -0.003   0.000  10.312   0.001   0.000  14.588   0.001
 -0.009  -0.035   0.009   0.001  10.323   0.014   0.001  14.606
  0.005   0.012  -0.011   0.000  -0.012  -0.013   0.000  -0.013
  0.000   0.001  -0.001  -0.010   0.000  -0.001  -0.012   0.000
 -0.002  -0.005   0.006  -0.002   0.007   0.007  -0.002   0.008
  0.000   0.001   0.000  -0.010  -0.001   0.000  -0.011  -0.001
  0.002   0.006   0.009   0.000  -0.012   0.011   0.000  -0.013
 total augmentation occupancy for first ion, spin component:           1
  0.928  -0.044   0.055   0.006   0.058  -0.007  -0.001  -0.007  -0.041  -0.006   0.022  -0.011  -0.018
 -0.044   0.002  -0.002  -0.000  -0.002   0.000   0.000   0.000   0.002   0.000  -0.001   0.001   0.001
  0.055  -0.002   0.111  -0.004  -0.025  -0.012   0.001   0.003   0.012   0.002  -0.004  -0.007   0.009
  0.006  -0.000  -0.004   0.126  -0.006   0.001  -0.014   0.001  -0.006   0.009   0.004  -0.005  -0.003
  0.058  -0.002  -0.025  -0.006   0.090   0.003   0.001  -0.010   0.025  -0.007  -0.018  -0.005   0.015
 -0.007   0.000  -0.012   0.001   0.003   0.001  -0.000  -0.000  -0.001  -0.000   0.001   0.001  -0.001
 -0.001   0.000   0.001  -0.014   0.001  -0.000   0.002  -0.000   0.001  -0.001  -0.001   0.001   0.000
 -0.007   0.000   0.003   0.001  -0.010  -0.000  -0.000   0.001  -0.003   0.001   0.002   0.001  -0.002
 -0.041   0.002   0.012  -0.006   0.025  -0.001   0.001  -0.003   0.025  -0.002  -0.009  -0.004   0.011
 -0.006   0.000   0.002   0.009  -0.007  -0.000  -0.001   0.001  -0.002   0.049  -0.000  -0.023  -0.002
  0.022  -0.001  -0.004   0.004  -0.018   0.001  -0.001   0.002  -0.009  -0.000   0.017   0.003  -0.006
 -0.011   0.001  -0.007  -0.005  -0.005   0.001   0.001   0.001  -0.004  -0.023   0.003   0.023  -0.003
 -0.018   0.001   0.009  -0.003   0.015  -0.001   0.000  -0.002   0.011  -0.002  -0.006  -0.003   0.015
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.000   0.001  -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
  0.001  -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
  0.001   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
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.134   0.160   0.071   0.364
  2        0.134   0.161   0.071   0.367
  3        0.134   0.160   0.071   0.365
  4        0.134   0.161   0.071   0.366
  5        2.215   6.215   2.969  11.399
  6        2.215   6.216   2.969  11.400
  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        0.643   0.047   0.000   0.690
 11        0.643   0.047   0.000   0.690
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.643   0.047   0.000   0.690
 15        0.643   0.047   0.000   0.690
 16        0.641   0.047   0.000   0.688
 17        0.643   0.047   0.000   0.690
 18        0.643   0.047   0.000   0.690
 19        0.643   0.047   0.000   0.690
 20        0.643   0.047   0.000   0.690
 21        0.641   0.047   0.000   0.689
 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        0.643   0.047   0.000   0.690
 30        0.643   0.047   0.000   0.690
 31        0.614   0.121   0.000   0.735
 32        0.614   0.121   0.000   0.735
 33        0.871   1.769   0.000   2.641
 34        0.872   1.770   0.000   2.642
 35        0.872   1.769   0.000   2.641
 36        0.872   1.770   0.000   2.641
 37        0.872   1.770   0.000   2.641
 38        0.872   1.770   0.000   2.642
 39        0.872   1.770   0.000   2.642
 40        0.871   1.770   0.000   2.641
 41        0.872   1.770   0.000   2.642
 42        0.872   1.770   0.000   2.642
 43        0.871   1.770   0.000   2.641
 44        0.872   1.770   0.000   2.641
 45        0.871   1.769   0.000   2.641
 46        0.872   1.770   0.000   2.642
 47        0.872   1.770   0.000   2.642
 48        0.871   1.769   0.000   2.640
 49        0.872   1.770   0.000   2.642
 50        0.872   1.770   0.000   2.642
 51        0.872   1.770   0.000   2.642
 52        0.872   1.770   0.000   2.641
 53        0.872   1.770   0.000   2.642
 54        0.872   1.769   0.000   2.641
 55        0.871   1.770   0.000   2.641
 56        0.872   1.770   0.000   2.642
 57        0.862   1.693   0.000   2.555
 58        0.868   1.773   0.000   2.640
 59        0.861   1.693   0.000   2.554
 60        0.868   1.771   0.000   2.639
 61        0.862   1.693   0.000   2.555
 62        0.868   1.773   0.000   2.640
 63        0.861   1.689   0.000   2.550
 64        0.868   1.772   0.000   2.640
 65        0.860   1.689   0.000   2.549
 66        0.868   1.770   0.000   2.638
 67        0.861   1.688   0.000   2.549
 68        0.868   1.772   0.000   2.640
 69        0.862   1.693   0.000   2.555
 70        0.868   1.773   0.000   2.640
 71        0.862   1.693   0.000   2.555
 72        0.868   1.773   0.000   2.640
 73        0.861   1.693   0.000   2.554
 74        0.868   1.771   0.000   2.639
 75        0.861   1.688   0.000   2.549
 76        0.868   1.772   0.000   2.639
 77        0.861   1.689   0.000   2.550
 78        0.868   1.772   0.000   2.640
 79        0.860   1.689   0.000   2.549
 80        0.868   1.770   0.000   2.639
 81        1.568   3.580   0.000   5.147
 82        1.566   3.604   0.000   5.171
 83        1.571   3.604   0.000   5.175
 84        1.567   3.576   0.000   5.143
 85        1.566   3.597   0.000   5.163
 86        1.571   3.595   0.000   5.166
 87        1.571   3.604   0.000   5.175
 88        1.568   3.579   0.000   5.147
 89        1.566   3.606   0.000   5.172
 90        1.571   3.595   0.000   5.165
 91        1.567   3.575   0.000   5.142
 92        1.566   3.597   0.000   5.164
 93        1.568   3.579   0.000   5.147
 94        1.566   3.605   0.000   5.171
 95        1.571   3.604   0.000   5.176
 96        1.567   3.575   0.000   5.142
 97        1.566   3.597   0.000   5.163
 98        1.571   3.595   0.000   5.166
 99        1.571   3.604   0.000   5.175
100        1.568   3.580   0.000   5.147
101        1.566   3.606   0.000   5.172
102        1.571   3.594   0.000   5.165
103        1.567   3.575   0.000   5.142
104        1.566   3.598   0.000   5.164
105        1.559   3.628   0.000   5.186
106        1.559   3.628   0.000   5.186
------------------------------------------------
tot      104.034 191.946   6.222 302.202
 


 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   0.001
  4        0.000   0.000   0.000   0.001
  5        0.014   0.012   1.802   1.828
  6        0.014   0.012   1.801   1.828
  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        0.006   0.000   0.000   0.006
 32        0.006   0.000   0.000   0.006
 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   0.001   0.000   0.001
 39        0.000   0.000   0.000   0.000
 40        0.000  -0.000   0.000  -0.000
 41        0.000  -0.000   0.000  -0.000
 42        0.000   0.001   0.000   0.001
 43       -0.000   0.000   0.000   0.000
 44        0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46        0.000  -0.000   0.000  -0.000
 47       -0.000   0.000   0.000   0.000
 48       -0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000  -0.000
 50        0.000   0.001   0.000   0.001
 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   0.001   0.000   0.001
 55       -0.000   0.000   0.000   0.000
 56        0.000  -0.000   0.000  -0.000
 57        0.002   0.006   0.000   0.008
 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   0.006   0.000   0.008
 62       -0.000  -0.001   0.000  -0.001
 63        0.002   0.007   0.000   0.009
 64       -0.000  -0.001   0.000  -0.001
 65        0.000  -0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.002   0.007   0.000   0.009
 68       -0.000  -0.001   0.000  -0.001
 69        0.002   0.006   0.000   0.008
 70       -0.000  -0.001   0.000  -0.001
 71        0.002   0.006   0.000   0.008
 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        0.002   0.007   0.000   0.009
 76       -0.000  -0.001   0.000  -0.001
 77        0.002   0.007   0.000   0.009
 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  -0.012   0.000  -0.012
 82        0.000  -0.000   0.000  -0.000
 83        0.000   0.001   0.000   0.001
 84        0.000  -0.016   0.000  -0.016
 85        0.000  -0.001   0.000  -0.001
 86        0.000   0.007   0.000   0.007
 87        0.000   0.001   0.000   0.001
 88        0.000  -0.012   0.000  -0.012
 89        0.000  -0.000   0.000  -0.000
 90        0.000   0.007   0.000   0.007
 91        0.000  -0.016   0.000  -0.016
 92        0.000  -0.001   0.000  -0.001
 93       -0.000  -0.012   0.000  -0.012
 94        0.000  -0.000   0.000  -0.000
 95        0.000   0.001   0.000   0.001
 96        0.000  -0.016   0.000  -0.016
 97        0.000  -0.001   0.000  -0.001
 98        0.000   0.007   0.000   0.007
 99        0.000   0.001   0.000   0.001
100       -0.000  -0.012   0.000  -0.012
101        0.000  -0.000   0.000  -0.000
102        0.000   0.007   0.000   0.008
103        0.000  -0.016   0.000  -0.016
104        0.000  -0.001   0.000  -0.001
105       -0.000   0.006   0.000   0.005
106       -0.000   0.006   0.000   0.005
------------------------------------------------
tot        0.055   0.002   3.605   3.661
 
    FORLOC:  cpu time    0.0743: real time    0.0743
    FORNL :  cpu time   13.4465: real time   13.4808
    STRESS:  cpu time   17.6955: real time   17.7075
    FORCOR:  cpu time    0.4877: real time    0.4882
    OFIELD:  cpu time    0.0013: real time    0.0013

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.78067

 E6    (eV) :    -3.9774
 E8    (eV) :    -1.8033
 % E8        : 31.19
    FORVDW:  cpu time    0.4858: real time    0.4861

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   253.33720   253.33720   253.33720
  Ewald     351.05312  1706.31075 14916.56102  1168.47504  -111.42870   202.11586
  Hartree  7416.00500  8654.64734 20911.16377  1063.66655   -78.92130   142.81955
  E(xc)   -1750.52933 -1749.98658 -1749.68592     0.48296    -0.15585     0.28819
  Local  -12700.00735-15291.17698-40858.33183 -2228.56427   188.93136  -342.23587
  n-local  -925.64499  -922.27876  -915.86955     2.87008     0.58588    -1.08886
  augment   311.08556   304.76347   308.50342    -5.55018    -0.75060     1.28889
  Kinetic  7047.74493  7047.22539  7138.37463    -1.49526     1.72366    -3.16515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.01891    -3.02710    -3.92595    -0.00775     0.00688    -0.00977
  -------------------------------------------------------------------------------------
  Total       0.02523    -0.18527     0.12678    -0.12284    -0.00869     0.01283
  in kB       0.01301    -0.09554     0.06538    -0.06334    -0.00448     0.00661
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3107.01
      direct lattice vectors                 reciprocal lattice vectors
    -6.981039368-12.228715497  0.001653720    -0.000947408 -0.081233892 -0.000028535
   -14.428438959  0.168278642 -0.011027854    -0.068849230  0.039304155  0.000087616
    -0.018629122  0.006361943-17.492860869     0.000043314 -0.000032458 -0.057166236

  length of vectors
    14.081065162 14.429424455 17.492871945     0.081239422  0.079278249  0.057166262


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.129E+03 0.559E+02 -.532E+01   -.128E+03 -.543E+02 0.548E+01   -.217E+01 -.195E+01 -.185E+00
   0.175E+02 -.139E+03 -.578E+01   -.180E+02 0.137E+03 0.593E+01   0.579E+00 0.287E+01 -.165E+00
   -.129E+03 -.555E+02 0.604E+01   0.128E+03 0.539E+02 -.619E+01   0.218E+01 0.194E+01 0.167E+00
   -.174E+02 0.139E+03 0.572E+01   0.179E+02 -.137E+03 -.587E+01   -.579E+00 -.287E+01 0.169E+00
   -.665E+03 0.380E+03 -.308E+02   0.658E+03 -.376E+03 0.307E+02   0.664E+01 -.378E+01 0.153E+00
   0.663E+03 -.381E+03 0.285E+02   -.656E+03 0.377E+03 -.284E+02   -.662E+01 0.379E+01 -.114E+00
   -.907E+02 0.829E+01 0.858E+01   0.957E+02 -.666E+01 -.113E+02   -.498E+01 -.163E+01 0.269E+01
   0.478E+02 0.758E+02 0.116E+02   -.488E+02 -.810E+02 -.142E+02   0.101E+01 0.517E+01 0.260E+01
   0.449E+02 -.805E+02 0.994E+01   -.490E+02 0.840E+02 -.125E+02   0.402E+01 -.347E+01 0.257E+01
   0.909E+02 -.950E+01 0.960E+01   -.959E+02 0.799E+01 -.124E+02   0.497E+01 0.151E+01 0.277E+01
   -.481E+02 -.757E+02 0.119E+02   0.491E+02 0.809E+02 -.145E+02   -.101E+01 -.516E+01 0.262E+01
   -.443E+02 0.814E+02 0.107E+02   0.482E+02 -.849E+02 -.134E+02   -.393E+01 0.355E+01 0.263E+01
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 -----------------------------------------------------------------------------------------------
   0.106E+00 0.145E+00 -.233E+00   0.000E+00 -.256E-12 -.458E-12   -.107E+00 -.146E+00 0.233E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -16.00262     -8.99394    -13.11357        -0.005273     -0.003345      0.001397
    -14.33597     -6.08204    -13.10905        -0.000225      0.009544     -0.001978
     -5.41816     -3.06639     -4.39999         0.005116      0.003626      0.001828
     -7.09083     -5.97409     -4.39462         0.000836     -0.007513      0.000096
    -12.56987     -9.02144    -13.13353         0.001164     -0.005033      0.002083
     -8.85121     -3.03160     -4.36881        -0.004235      0.000670     -0.001285
    -12.07268    -11.48245     -9.85559         0.001919      0.004677     -0.007708
    -18.40856     -8.15312     -9.80821        -0.011489     -0.017311     -0.005797
    -12.39749     -4.51046     -9.78199         0.000498      0.001400      0.004892
     -9.33050     -0.53177     -1.14439        -0.003372     -0.001192     -0.007786
     -3.00925     -3.91397     -1.05662         0.005342      0.015014     -0.003087
     -9.06907     -7.57591     -1.06323         0.002087     -0.006431      0.000270
     -5.06039     -0.59003     -7.72940         0.003494     -0.001461     -0.001690
    -11.23530     -3.85118     -7.65284         0.002684      0.008329      0.009017
     -5.16324     -7.62769     -7.68137        -0.004875     -0.013143      0.001871
    -16.36749    -11.50928    -16.45315        -0.006324     -0.001142      0.001048
    -10.17169     -8.17252    -16.37071         0.001830     -0.008789      0.012425
    -16.27805     -4.42278    -16.43879         0.009506      0.012066     -0.002199
     -9.35552     -0.57487     -7.65367        -0.004835     -0.008797      0.010386
     -3.01620     -3.91836     -7.69667         0.011031      0.020127      0.006152
     -9.04431     -7.54504     -7.70873         0.003223     -0.006173     -0.006178
    -12.07243    -11.52175    -16.36979         0.004973      0.003023      0.009948
    -18.41707     -8.13722    -16.44684        -0.006465     -0.019486      0.003080
    -12.36281     -4.47841    -16.44134         0.000709      0.004975      0.000599
    -16.36744    -11.46845     -9.78066        -0.005684     -0.000519      0.002484
    -10.20634     -8.20472     -9.83799        -0.002965     -0.013390     -0.012461
    -16.26236     -4.44324     -9.82394         0.007325      0.013772     -0.001928
     -5.03549     -0.54375     -1.06159         0.003229      0.003596     -0.000657
    -11.25996     -3.88214     -1.13393        -0.002008      0.011132     -0.011484
     -5.14876     -7.62859     -1.06441        -0.011050     -0.012328      0.001526
    -14.32572     -8.02079    -14.45005        -0.007907      0.005675      0.007274
     -7.09397     -4.03554     -3.05630         0.007701     -0.004312     -0.007478
    -12.99953    -11.77799     -9.36634        -0.004055      0.004591     -0.003689
    -18.20921     -7.19093     -9.33882         0.002414      0.012143      0.010294
    -11.65858     -5.16257     -9.31820         0.008720     -0.004737      0.010461
     -8.40506     -0.25705     -0.64055         0.010282     -0.003292     -0.009911
     -3.20831     -4.87493     -0.58436        -0.007317     -0.010231      0.009644
     -9.79072     -6.91142     -0.59027        -0.013603      0.006018      0.009393
     -5.99957     -0.28435     -8.18832        -0.005523      0.010537     -0.016694
    -11.01867     -4.80145     -8.13822         0.010604     -0.005405      0.002199
     -4.42992     -6.97835     -8.15771         0.003415      0.003214     -0.004839
    -15.42719    -11.79465    -16.92261         0.017195     -0.008663     -0.000399
    -10.40642     -7.23496    -16.87199        -0.002680      0.007996     -0.001077
    -17.00827     -5.07548    -16.91522        -0.005810     -0.009291     -0.006078
     -8.42866     -0.28054     -8.14330         0.012971     -0.001150      0.003026
     -3.21569     -4.88035     -8.16619        -0.004752     -0.014082     -0.005173
     -9.78324     -6.89350     -8.17296        -0.011306      0.014581     -0.004185
    -12.99798    -11.79596    -16.87360        -0.016517      0.000571      0.006339
    -18.21829     -7.17639    -16.91919         0.001875      0.010208     -0.012701
    -11.64063     -5.14268    -16.91392         0.013838     -0.008910     -0.010700
    -15.42855    -11.77462     -9.32148         0.013700     -0.001525      0.004980
    -10.42331     -7.25476     -9.35260        -0.006563      0.015088      0.000453
    -16.99501     -5.09282     -9.34709        -0.008585     -0.007662     -0.000549
     -5.97587     -0.25801     -0.59225        -0.014422      0.008293      0.015982
    -11.02504     -4.81934     -0.63216         0.010602     -0.008792     -0.005954
     -4.41874     -6.97571     -0.58803         0.009108      0.006669      0.006039
    -14.27214    -10.59404    -11.19186         0.023076     -0.001237     -0.001310
    -14.22432    -11.40550     -9.94138        -0.002020     -0.011993      0.008410
    -16.55639     -6.75286    -11.18417         0.007675      0.024938     -0.000428
    -17.27406     -6.33430     -9.93747        -0.011731      0.007889      0.006499
    -12.08363     -6.76309    -11.18428        -0.011284      0.004156     -0.007291
    -11.36363     -6.38958     -9.93287         0.007876     -0.001558      0.002669
     -7.12806     -1.36798     -2.50870         0.003948      0.009853     -0.000471
     -7.17851     -0.60325     -1.22887        -0.000021      0.012437      0.014542
     -4.87148     -5.31412     -2.42132         0.009870      0.001013      0.009191
     -4.14162     -5.73528     -1.18140         0.004288      0.000695      0.007900
     -9.42088     -5.35224     -2.50395        -0.004105     -0.007257      0.005114
    -10.10553     -5.69916     -1.22433        -0.005646      0.001042      0.012034
     -7.15496     -1.46647     -6.31952        -0.019332     -0.006332      0.010671
     -7.20357     -0.65351     -7.56877        -0.008105      0.007700     -0.006073
     -9.35051     -5.29050     -6.31171        -0.012072      0.015869      0.002582
    -10.07669     -5.66548     -7.55907        -0.003761     -0.014604     -0.010356
     -4.87167     -5.31546     -6.32342         0.009099     -0.006094      0.001742
     -4.15170     -5.73653     -7.56796         0.011074     -0.006696     -0.007842
    -14.27786    -10.68588    -15.00440         0.005262     -0.003789     -0.004613
    -14.22471    -11.45024    -16.28497         0.000833     -0.006953     -0.014448
    -12.00511     -6.69833    -14.99711        -0.003348      0.014463      0.001885
    -11.32443     -6.35435    -16.27916         0.002299      0.009900     -0.013256
    -16.55276     -6.74017    -15.08476         0.007228      0.019109     -0.005866
    -17.28466     -6.31650    -16.32255        -0.002124     -0.000175     -0.006454
    -13.12680    -10.24570    -11.69941        -0.015079     -0.008819      0.004124
    -16.82782     -7.90175    -11.66525        -0.011848     -0.017913     -0.014998
    -12.92466     -5.96055    -11.66266        -0.000329      0.004581      0.002875
     -8.27809     -1.71678     -3.01336        -0.004277      0.001855     -0.006233
     -4.60848     -4.15683     -2.89455        -0.001229      0.015278     -0.007309
     -8.61337     -6.17930     -3.00452         0.002983     -0.015302     -0.006662
     -6.03580     -1.78659     -5.84546         0.016137     -0.005622      0.002325
     -9.63189     -4.12725     -5.80379        -0.001915     -0.015097     -0.004151
     -5.73042     -6.12364     -5.83914        -0.001697     -0.013742      0.013744
    -15.40182    -10.40826    -14.50796        -0.016512     -0.001431      0.011434
    -11.72145     -7.86528    -14.49072         0.003921     -0.001682      0.006371
    -15.68451     -5.93108    -14.61122         0.003914      0.001189     -0.000085
     -8.29971     -1.81108     -5.80820         0.020153      0.012583     -0.007486
     -4.59775     -4.16645     -5.84338         0.006898      0.008057      0.011272
     -8.50710     -6.09175     -5.83652         0.013130     -0.018138      0.001982
    -13.12931    -10.33761    -14.49555        -0.004852     -0.003942      0.001446
    -16.81284     -7.89928    -14.61468        -0.001470     -0.022514      0.009013
    -12.81228     -5.87065    -14.49648         0.003356      0.004070      0.004074
    -15.39077    -10.27911    -11.67021        -0.019857      0.008113     -0.006277
    -11.79973     -7.92519    -11.69281         0.005038      0.010570      0.001102
    -15.70086     -5.94133    -11.66910        -0.005457      0.006270     -0.006896
     -6.00571     -1.64423     -3.00962         0.011894     -0.000227     -0.007025
     -9.70114     -4.18307     -3.00738        -0.003066     -0.001777     -0.001387
     -5.74014     -6.12303     -2.89379        -0.014543     -0.011969     -0.006894
    -14.24241     -8.06758    -13.47674        -0.009381      0.005414     -0.005109
     -7.17925     -3.98812     -4.02941         0.005559     -0.005612      0.004400
 -----------------------------------------------------------------------------------
    total drift:                               -0.000579     -0.001345     -0.000008


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -758.21335722 eV

  energy  without entropy=     -758.21335722  energy(sigma->0) =     -758.21335722
 


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


    POTLOK:  cpu time    0.4970: real time    0.4977


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


 stress matrix after NEB project (eV)
      0.02523     -0.12284      0.01283
     -0.12284     -0.18527     -0.00869
      0.01283     -0.00869      0.12678
  FORCES: max atom, RMS     0.026195    0.014932
  FORCE total and by dimension    0.153732    0.024938
  Stress total and by dimension    0.285815    0.185267
 writing wavefunctions
     LOOP+:  cpu time  111.3240: real time  111.6817
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.134   0.160   0.071   0.364
  2        0.134   0.161   0.071   0.367
  3        0.134   0.160   0.071   0.365
  4        0.134   0.161   0.071   0.366
  5        2.215   6.215   2.969  11.399
  6        2.215   6.216   2.969  11.400
  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        0.643   0.047   0.000   0.690
 11        0.643   0.047   0.000   0.690
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.643   0.047   0.000   0.690
 15        0.643   0.047   0.000   0.690
 16        0.641   0.047   0.000   0.688
 17        0.643   0.047   0.000   0.690
 18        0.643   0.047   0.000   0.690
 19        0.643   0.047   0.000   0.690
 20        0.643   0.047   0.000   0.690
 21        0.641   0.047   0.000   0.689
 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        0.643   0.047   0.000   0.690
 30        0.643   0.047   0.000   0.690
 31        0.614   0.121   0.000   0.735
 32        0.614   0.121   0.000   0.735
 33        0.871   1.769   0.000   2.641
 34        0.872   1.770   0.000   2.642
 35        0.872   1.769   0.000   2.641
 36        0.872   1.770   0.000   2.641
 37        0.872   1.770   0.000   2.641
 38        0.872   1.770   0.000   2.642
 39        0.872   1.770   0.000   2.642
 40        0.871   1.770   0.000   2.641
 41        0.872   1.770   0.000   2.642
 42        0.872   1.770   0.000   2.642
 43        0.871   1.770   0.000   2.641
 44        0.872   1.770   0.000   2.641
 45        0.871   1.769   0.000   2.641
 46        0.872   1.770   0.000   2.642
 47        0.872   1.770   0.000   2.642
 48        0.871   1.769   0.000   2.640
 49        0.872   1.770   0.000   2.642
 50        0.872   1.770   0.000   2.642
 51        0.872   1.770   0.000   2.642
 52        0.872   1.770   0.000   2.641
 53        0.872   1.770   0.000   2.642
 54        0.872   1.769   0.000   2.641
 55        0.871   1.770   0.000   2.641
 56        0.872   1.770   0.000   2.642
 57        0.862   1.693   0.000   2.555
 58        0.868   1.773   0.000   2.640
 59        0.861   1.693   0.000   2.554
 60        0.868   1.771   0.000   2.639
 61        0.862   1.693   0.000   2.555
 62        0.868   1.773   0.000   2.640
 63        0.861   1.689   0.000   2.550
 64        0.868   1.772   0.000   2.640
 65        0.860   1.689   0.000   2.549
 66        0.868   1.770   0.000   2.638
 67        0.861   1.688   0.000   2.549
 68        0.868   1.772   0.000   2.640
 69        0.862   1.693   0.000   2.555
 70        0.868   1.773   0.000   2.640
 71        0.862   1.693   0.000   2.555
 72        0.868   1.773   0.000   2.640
 73        0.861   1.693   0.000   2.554
 74        0.868   1.771   0.000   2.639
 75        0.861   1.688   0.000   2.549
 76        0.868   1.772   0.000   2.639
 77        0.861   1.689   0.000   2.550
 78        0.868   1.772   0.000   2.640
 79        0.860   1.689   0.000   2.549
 80        0.868   1.770   0.000   2.639
 81        1.568   3.580   0.000   5.147
 82        1.566   3.604   0.000   5.171
 83        1.571   3.604   0.000   5.175
 84        1.567   3.576   0.000   5.143
 85        1.566   3.597   0.000   5.163
 86        1.571   3.595   0.000   5.166
 87        1.571   3.604   0.000   5.175
 88        1.568   3.579   0.000   5.147
 89        1.566   3.606   0.000   5.172
 90        1.571   3.595   0.000   5.165
 91        1.567   3.575   0.000   5.142
 92        1.566   3.597   0.000   5.164
 93        1.568   3.579   0.000   5.147
 94        1.566   3.605   0.000   5.171
 95        1.571   3.604   0.000   5.176
 96        1.567   3.575   0.000   5.142
 97        1.566   3.597   0.000   5.163
 98        1.571   3.595   0.000   5.166
 99        1.571   3.604   0.000   5.175
100        1.568   3.580   0.000   5.147
101        1.566   3.606   0.000   5.172
102        1.571   3.594   0.000   5.165
103        1.567   3.575   0.000   5.142
104        1.566   3.598   0.000   5.164
105        1.559   3.628   0.000   5.186
106        1.559   3.628   0.000   5.186
------------------------------------------------
tot      104.034 191.946   6.222 302.202
 


 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   0.001
  4        0.000   0.000   0.000   0.001
  5        0.014   0.012   1.802   1.828
  6        0.014   0.012   1.801   1.828
  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        0.006   0.000   0.000   0.006
 32        0.006   0.000   0.000   0.006
 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   0.001   0.000   0.001
 39        0.000   0.000   0.000   0.000
 40        0.000  -0.000   0.000  -0.000
 41        0.000  -0.000   0.000  -0.000
 42        0.000   0.001   0.000   0.001
 43       -0.000   0.000   0.000   0.000
 44        0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46        0.000  -0.000   0.000  -0.000
 47       -0.000   0.000   0.000   0.000
 48       -0.000   0.000   0.000   0.000
 49        0.000  -0.000   0.000  -0.000
 50        0.000   0.001   0.000   0.001
 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   0.001   0.000   0.001
 55       -0.000   0.000   0.000   0.000
 56        0.000  -0.000   0.000  -0.000
 57        0.002   0.006   0.000   0.008
 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   0.006   0.000   0.008
 62       -0.000  -0.001   0.000  -0.001
 63        0.002   0.007   0.000   0.009
 64       -0.000  -0.001   0.000  -0.001
 65        0.000  -0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.002   0.007   0.000   0.009
 68       -0.000  -0.001   0.000  -0.001
 69        0.002   0.006   0.000   0.008
 70       -0.000  -0.001   0.000  -0.001
 71        0.002   0.006   0.000   0.008
 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        0.002   0.007   0.000   0.009
 76       -0.000  -0.001   0.000  -0.001
 77        0.002   0.007   0.000   0.009
 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  -0.012   0.000  -0.012
 82        0.000  -0.000   0.000  -0.000
 83        0.000   0.001   0.000   0.001
 84        0.000  -0.016   0.000  -0.016
 85        0.000  -0.001   0.000  -0.001
 86        0.000   0.007   0.000   0.007
 87        0.000   0.001   0.000   0.001
 88        0.000  -0.012   0.000  -0.012
 89        0.000  -0.000   0.000  -0.000
 90        0.000   0.007   0.000   0.007
 91        0.000  -0.016   0.000  -0.016
 92        0.000  -0.001   0.000  -0.001
 93       -0.000  -0.012   0.000  -0.012
 94        0.000  -0.000   0.000  -0.000
 95        0.000   0.001   0.000   0.001
 96        0.000  -0.016   0.000  -0.016
 97        0.000  -0.001   0.000  -0.001
 98        0.000   0.007   0.000   0.007
 99        0.000   0.001   0.000   0.001
100       -0.000  -0.012   0.000  -0.012
101        0.000  -0.000   0.000  -0.000
102        0.000   0.007   0.000   0.008
103        0.000  -0.016   0.000  -0.016
104        0.000  -0.001   0.000  -0.001
105       -0.000   0.006   0.000   0.005
106       -0.000   0.006   0.000   0.005
------------------------------------------------
tot        0.055   0.002   3.605   3.661
 

 total amount of memory used by VASP on root node   191637. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      31995. 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):      190.286
                            User time (sec):      188.080
                          System time (sec):        2.205
                         Elapsed time (sec):      192.439
  
                   Maximum memory used (kb):      365904.
                   Average memory used (kb):           0.
  
                          Minor page faults:        97381
                          Major page faults:            8
                 Voluntary context switches:         7534
