 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2018 02:54:26) complex          
  
 executed on             LinuxIFC date 2018.09.01  01:37:43
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE V_sv 02Aug2007                
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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 Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE V_sv 02Aug2007                :
 energy of atom  1       EATOM=-1952.1149
 kinetic energy error for atom=    0.0065 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  2       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (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:  V Zn  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:  V Zn  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.110  0.299  0.292-  92 1.94  81 1.97  89 1.97  83 1.97
   2  0.892  0.712  0.684- 107 1.60  82 1.94 101 2.02  95 2.09 104 2.09
   3  0.292  0.120  0.292-  84 1.96  93 1.96  87 1.96  81 2.00
   4  0.294  0.293  0.120-  91 1.96  85 1.97  88 1.97  81 2.01
   5  0.292  0.297  0.292-  90 1.96  94 1.96  86 1.96  81 2.00
   6  0.706  0.884  0.701-  96 1.94  99 1.95 105 1.97  82 2.00
   7  0.706  0.709  0.701- 103 1.94 100 1.95  97 1.97  82 2.00
   8  0.715  0.708  0.869- 102 1.95  98 1.98 106 1.98  82 2.03
   9  0.932  0.166  0.445-  33 1.09
  10  0.161  0.929  0.473-  34 1.09
  11  0.455  0.452  0.929-  35 1.09
  12  0.454  0.453  0.163-  36 1.09
  13  0.454  0.931  0.163-  37 1.09
  14  0.455  0.163  0.929-  38 1.09
  15  0.932  0.457  0.445-  39 1.09
  16  0.161  0.438  0.473-  40 1.09
  17  0.175  0.450  0.926-  41 1.09
  18  0.931  0.460  0.150-  42 1.09
  19  0.450  0.934  0.449-  43 1.09
  20  0.450  0.167  0.449-  44 1.09
  21  0.059  0.839  0.582-  45 1.09
  22  0.831  0.077  0.552-  46 1.09
  23  0.550  0.550  0.834-  47 1.09
  24  0.550  0.549  0.067-  48 1.09
  25  0.544  0.070  0.548-  49 1.09
  26  0.544  0.838  0.548-  50 1.09
  27  0.086  0.546  0.823-  51 1.09
  28  0.843  0.555  0.047-  52 1.09
  29  0.831  0.540  0.552-  53 1.09
  30  0.059  0.520  0.582-  54 1.09
  31  0.550  0.066  0.834-  55 1.09
  32  0.550  0.834  0.067-  56 1.09
  33  0.960  0.095  0.475-   9 1.09  46 1.39  58 1.41
  34  0.088  0.961  0.492-  10 1.09  45 1.39  58 1.41
  35  0.476  0.474  0.959-  11 1.09  47 1.39  60 1.40
  36  0.476  0.474  0.091-  12 1.09  48 1.39  60 1.40
  37  0.475  0.960  0.091-  13 1.09  56 1.39  62 1.40
  38  0.476  0.091  0.959-  14 1.09  55 1.39  62 1.40
  39  0.960  0.471  0.475-  15 1.09  53 1.39  64 1.41
  40  0.089  0.460  0.491-  16 1.09  54 1.39  64 1.41
  41  0.102  0.473  0.952-  17 1.09  51 1.39  66 1.41
  42  0.965  0.479  0.078-  18 1.09  52 1.39  66 1.41
  43  0.471  0.963  0.471-  19 1.09  50 1.39  68 1.40
  44  0.471  0.095  0.471-  20 1.09  49 1.39  68 1.40
  45  0.032  0.911  0.553-  21 1.09  34 1.39  70 1.40
  46  0.903  0.045  0.535-  22 1.09  33 1.39  70 1.41
  47  0.529  0.528  0.906-  23 1.09  35 1.39  72 1.40
  48  0.529  0.528  0.037-  24 1.09  36 1.39  72 1.40
  49  0.523  0.041  0.526-  25 1.09  44 1.39  74 1.40
  50  0.523  0.910  0.526-  26 1.09  43 1.39  74 1.40
  51  0.053  0.527  0.894-  27 1.09  41 1.39  76 1.40
  52  0.915  0.532  0.021-  28 1.09  42 1.39  76 1.41
  53  0.904  0.517  0.535-  29 1.09  39 1.39  78 1.41
  54  0.032  0.505  0.552-  30 1.09  40 1.39  78 1.40
  55  0.529  0.037  0.906-  31 1.09  38 1.39  80 1.40
  56  0.529  0.906  0.037-  32 1.09  37 1.39  80 1.40
  57  0.114  0.106  0.386-  84 1.28  83 1.30  58 1.48
  58  0.053  0.054  0.452-  33 1.41  34 1.41  57 1.48
  59  0.391  0.389  0.109-  86 1.28  85 1.28  60 1.50
  60  0.449  0.447  0.052-  35 1.40  36 1.40  59 1.50
  61  0.391  0.111  0.109-  87 1.28  88 1.28  62 1.50
  62  0.449  0.053  0.052-  38 1.40  37 1.40  61 1.50
  63  0.114  0.394  0.386-  90 1.28  89 1.30  64 1.48
  64  0.053  0.442  0.452-  39 1.41  40 1.41  63 1.48
  65  0.113  0.392  0.104-  91 1.28  92 1.30  66 1.48
  66  0.059  0.449  0.045-  42 1.41  41 1.41  65 1.48
  67  0.389  0.113  0.384-  93 1.28  94 1.28  68 1.49
  68  0.445  0.056  0.444-  44 1.40  43 1.40  67 1.49
  69  0.877  0.900  0.634-  96 1.28  95 1.28  70 1.49
  70  0.939  0.952  0.575-  45 1.40  46 1.41  69 1.49
  71  0.612  0.614  0.886-  97 1.28  98 1.28  72 1.50
  72  0.556  0.555  0.945-  48 1.40  47 1.40  71 1.50
  73  0.607  0.891  0.611-  99 1.28 100 1.28  74 1.49
  74  0.549  0.949  0.553-  49 1.40  50 1.40  73 1.49
  75  0.904  0.614  0.868- 102 1.28 101 1.29  76 1.49
  76  0.959  0.557  0.928-  51 1.40  52 1.41  75 1.49
  77  0.877  0.590  0.634- 104 1.28 103 1.28  78 1.49
  78  0.939  0.535  0.574-  54 1.40  53 1.41  77 1.49
  79  0.612  0.887  0.886- 105 1.28 106 1.28  80 1.50
  80  0.556  0.944  0.945-  56 1.40  55 1.40  79 1.50
  81  0.242  0.253  0.253-   1 1.97   3 2.00   5 2.00   4 2.01
  82  0.762  0.752  0.734-   2 1.94   6 2.00   7 2.00   8 2.03
  83  0.079  0.190  0.348-  57 1.30   1 1.97
  84  0.198  0.066  0.371-  57 1.28   3 1.96
  85  0.370  0.365  0.071-  59 1.28   4 1.97
  86  0.366  0.369  0.193-  59 1.28   5 1.96
  87  0.366  0.071  0.193-  61 1.28   3 1.96
  88  0.370  0.195  0.071-  61 1.28   4 1.97
  89  0.079  0.383  0.348-  63 1.30   1 1.97
  90  0.198  0.366  0.370-  63 1.28   5 1.96
  91  0.198  0.367  0.069-  65 1.28   4 1.96
  92  0.071  0.370  0.189-  65 1.30   1 1.94
  93  0.368  0.074  0.361-  67 1.28   3 1.96
  94  0.368  0.197  0.361-  67 1.28   5 1.96
  95  0.904  0.819  0.684-  69 1.28   2 2.09
  96  0.797  0.941  0.630-  69 1.28   6 1.94
  97  0.629  0.640  0.803-  71 1.28   7 1.97
  98  0.639  0.634  0.923-  71 1.28   8 1.98
  99  0.629  0.931  0.633-  73 1.28   6 1.95
 100  0.629  0.807  0.633-  73 1.28   7 1.95
 101  0.944  0.636  0.784-  75 1.29   2 2.02
 102  0.819  0.637  0.907-  75 1.28   8 1.95
 103  0.797  0.632  0.630-  77 1.28   7 1.94
 104  0.904  0.594  0.683-  77 1.28   2 2.09
 105  0.629  0.928  0.803-  79 1.28   6 1.97
 106  0.639  0.803  0.923-  79 1.28   8 1.98
 107  0.937  0.742  0.578-   2 1.60
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.013623  0.007747  0.005494      2.000000
 -0.013623  0.023597  0.016733      2.000000
  0.013623 -0.023597  0.016481      2.000000
 -0.013623 -0.007747  0.027720      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    296
   number of dos      NEDOS =    301   number of ions     NIONS =    107
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21424
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               2   6  24  48  27
   NGX,Y,Z   is equivalent  to a cutoff of  12.68, 12.61, 12.61 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.37, 25.22, 25.22 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   V Zn  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.  34.12 34.31 34.31*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=  -0.770E-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 =  50.94 65.39  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  13.00 12.00  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 =     476.0000    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 =  0.84E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.19       277.93
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.779653  1.473331  8.270421  0.607859
  Thomas-Fermi vector in A             =   1.882802
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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), +10 PAW based schemes


 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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced 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           58
 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 :     4406.84
      direct lattice vectors                 reciprocal lattice vectors
    18.351000000  0.000000000  0.000000000     0.054492943 -0.031699100 -0.022478749
     9.279513328 15.952124480  0.000000000     0.000000000  0.062687575 -0.021974419
     9.279518728  5.276975263 15.053903691     0.000000000  0.000000000  0.066427953

  length of vectors
    18.351000000 18.454800000 18.454700000     0.066929873  0.066427458  0.066427953


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4406.84
      direct lattice vectors                 reciprocal lattice vectors
    18.351000000  0.000000000  0.000000000     0.054492943 -0.031699100 -0.022478749
     9.279513328 15.952124480  0.000000000     0.000000000  0.062687575 -0.021974419
     9.279518728  5.276975263 15.053903691     0.000000000  0.000000000  0.066427953

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01362324  0.00774712  0.00549370       0.250
  -0.01362324  0.02359667  0.01673307       0.250
   0.01362324 -0.02359667  0.01648091       0.250
  -0.01362324 -0.00774712  0.02772028       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.11025337  0.29890818  0.29213884
   0.89244039  0.71185735  0.68422585
   0.29174713  0.11976444  0.29155959
   0.29422932  0.29300957  0.11984798
   0.29181208  0.29697761  0.29156026
   0.70607365  0.88416724  0.70128322
   0.70615424  0.70860364  0.70126661
   0.71461323  0.70845910  0.86858135
   0.93207407  0.16641111  0.44465609
   0.16083052  0.92895924  0.47331975
   0.45518058  0.45247539  0.92930248
   0.45402491  0.45250170  0.16272324
   0.45380972  0.93078915  0.16279698
   0.45513073  0.16306523  0.92936824
   0.93222414  0.45678599  0.44481220
   0.16105696  0.43778796  0.47255517
   0.17483620  0.44980698  0.92582830
   0.93058173  0.45986845  0.15011654
   0.44962736  0.93407481  0.44936583
   0.44952880  0.16687322  0.44946348
   0.05922849  0.83935730  0.58242036
   0.83106096  0.07657568  0.55199901
   0.55018667  0.54993972  0.83366948
   0.55009005  0.54903678  0.06702647
   0.54394394  0.07031466  0.54813822
   0.54402121  0.83753037  0.54807179
   0.08615565  0.54576125  0.82268694
   0.84251498  0.55545292  0.04702235
   0.83124200  0.54024131  0.55221092
   0.05948944  0.51985559  0.58169098
   0.55006173  0.06621946  0.83375583
   0.54984637  0.83387679  0.06710352
   0.95960402  0.09487570  0.47508674
   0.08845346  0.96096155  0.49165321
   0.47606812  0.47405165  0.95893931
   0.47558456  0.47401414  0.09057983
   0.47540810  0.95985246  0.09065688
   0.47596863  0.09097013  0.95901969
   0.95978469  0.47053840  0.47506814
   0.08866481  0.45956649  0.49115035
   0.10197227  0.47327987  0.95178967
   0.96451056  0.47873158  0.07845673
   0.47073635  0.96305171  0.47141194
   0.47067558  0.09474258  0.47145844
   0.03191578  0.91108560  0.55261945
   0.90336877  0.04491927  0.53516684
   0.52894678  0.52810977  0.90580625
   0.52890826  0.52773098  0.03739827
   0.52282464  0.04136189  0.52607218
   0.52287381  0.90967224  0.52604096
   0.05264753  0.52664156  0.89442116
   0.91536839  0.53200513  0.02102113
   0.90356327  0.51663823  0.53516883
   0.03214566  0.50502496  0.55210397
   0.52879988  0.03717402  0.90588928
   0.52869325  0.90599290  0.03748330
   0.11370653  0.10609894  0.38635892
   0.05309290  0.05355343  0.45197845
   0.39084506  0.38927121  0.10934240
   0.44865512  0.44674896  0.05184502
   0.39074875  0.11057899  0.10940551
   0.44854061  0.05278081  0.05191876
   0.11389022  0.39414739  0.38614768
   0.05328892  0.44172712  0.45172735
   0.11273417  0.39158760  0.10438289
   0.05866956  0.44853635  0.04461501
   0.38934099  0.11318561  0.38421994
   0.44469285  0.05582086  0.44359856
   0.87652868  0.89988028  0.63420759
   0.93866509  0.95240979  0.57472136
   0.61249208  0.61411519  0.88611899
   0.55580117  0.55549281  0.94451448
   0.60659043  0.89128062  0.61088607
   0.54937643  0.94860436  0.55336344
   0.90389280  0.61398639  0.86837675
   0.95867262  0.55669965  0.92827949
   0.87676219  0.58972878  0.63399635
   0.93888559  0.53455178  0.57448886
   0.61227360  0.88735644  0.88618941
   0.55558909  0.94423763  0.94460814
   0.24192033  0.25251126  0.25311641
   0.76249213  0.75185734  0.73401293
   0.07899226  0.19040511  0.34788186
   0.19808584  0.06560735  0.37074902
   0.37019346  0.36468720  0.07051659
   0.36633682  0.36915913  0.19325419
   0.36606838  0.07128881  0.19330999
   0.37027379  0.19463753  0.07058169
   0.07915677  0.38293507  0.34777159
   0.19828516  0.36592132  0.37046936
   0.19804710  0.36671124  0.06871108
   0.07108515  0.36988286  0.18948972
   0.36806962  0.07375794  0.36104854
   0.36790842  0.19706108  0.36121395
   0.90375357  0.81935377  0.68351972
   0.79706538  0.94061579  0.63039330
   0.62947501  0.63996120  0.80272866
   0.63947084  0.63427263  0.92329673
   0.62880462  0.93073148  0.63306636
   0.62871842  0.80742174  0.63322977
   0.94385340  0.63632189  0.78381530
   0.81894943  0.63705952  0.90699066
   0.79728020  0.63226548  0.63020996
   0.90402607  0.59372800  0.68326397
   0.62913556  0.92793819  0.80281303
   0.63938760  0.80304414  0.92334522
   0.93743014  0.74243011  0.57819156
 
 position of ions in cartesian coordinates  (Angst):
   7.50789000  6.30983000  4.39783000
  29.33215000 14.96628000 10.30027000
   9.17074000  3.44905000  4.38911000
   9.23052000  5.30656000  1.80418000
  10.81639000  6.27598000  4.38912000
  27.66937000 17.80500000 10.55705000
  26.04155000 15.00430000 10.55680000
  27.74804000 15.88491000 13.07554000
  22.77490000  5.00105000  6.69381000
  15.96387000 17.31657000  7.12531000
  21.17525000 12.12185000 13.98963000
  14.04080000  8.07705000  2.44962000
  18.47581000 15.70714000  2.45073000
  18.48936000  7.50549000 13.99062000
  25.47364000  9.63397000  6.69616000
  11.40310000  9.47731000  7.11380000
  15.97365000 12.06095000 13.93733000
  22.73747000  8.12804000  2.25984000
  21.08877000 17.27177000  6.76471000
  13.96861000  5.03379000  6.76618000
  14.28031000 16.46295000  8.76770000
  21.08367000  4.13443000  8.30974000
  22.93570000 13.17196000 12.54998000
  15.81147000  9.11200000  1.00901000
  15.72086000  4.01418000  8.25162000
  22.84105000 16.25255000  8.25062000
  14.27958000 13.04735000 12.38465000
  21.05167000  9.10879000  0.70787000
  25.39155000 11.53200000  8.31293000
  11.31351000 11.36237000  8.75672000
  18.44552000  5.45605000 12.55128000
  18.45089000 13.65621000  1.01017000
  22.89867000  4.02049000  7.15191000
  15.10277000 17.92382000  7.40130000
  22.03379000 12.62243000 14.43578000
  13.96661000  8.03952000  1.36358000
  18.47243000 15.79008000  1.36474000
  18.47790000  6.51189000 14.43699000
  26.38778000 10.01301000  7.15163000
  10.44928000  9.92285000  7.39373000
  15.09525000 12.57239000 14.32815000
  22.87017000  8.05080000  1.18108000
  21.94961000 17.85035000  7.09659000
  13.89144000  3.99922000  7.09729000
  14.16816000 17.44991000  8.31908000
  21.96064000  3.54062000  8.05635000
  23.01275000 13.20439000 13.63592000
  14.95012000  8.61578000  0.56299000
  14.85987000  3.43588000  7.91944000
  22.91798000 17.28711000  7.91897000
  14.15291000 13.12089000 13.46453000
  21.92974000  8.59754000  0.31645000
  26.34155000 11.06555000  8.05638000
  10.39955000 10.96966000  8.31132000
  18.45518000  5.37336000 13.63717000
  18.45705000 14.65031000  0.56427000
   6.65640000  3.73131000  5.81621000
   5.66540000  3.23937000  6.80404000
  11.79929000  6.78670000  1.64603000
  12.85998000  7.40018000  0.78047000
   9.21198000  2.34130000  1.64698000
   9.20273000  1.11594000  0.78158000
   9.33076000  8.32518000  5.81303000
   9.26873000  9.43024000  6.80026000
   6.67115000  6.79748000  1.57137000
   5.65285000  7.39054000  0.67163000
  11.76048000  3.83307000  5.78401000
  12.79493000  3.23132000  6.67789000
  30.32077000 17.70170000  9.54730000
  31.39648000 18.22575000  8.65180000
  25.16129000 14.47247000 13.33955000
  24.11885000 13.84547000 14.21863000
  25.07092000 17.44145000  9.19622000
  24.01914000 18.05234000  8.33028000
  30.34295000 14.37679000 13.07246000
  31.37249000 13.77905000 13.97423000
  27.44504000 12.75301000  9.54412000
  27.52085000 11.55880000  8.64830000
  27.69348000 18.83162000 13.34061000
  27.72319000 20.04727000 14.22004000
   9.13146000  5.36378000  3.81039000
  27.78065000 15.86709000 11.04976000
   6.44463000  4.87313000  5.23698000
   7.68425000  3.00301000  5.58122000
  10.83190000  6.18965000  1.06155000
  11.94157000  6.90867000  2.90923000
   9.17307000  2.15730000  2.91007000
   9.25600000  3.47734000  1.06253000
   8.23321000  7.94381000  5.23532000
  10.47208000  7.79218000  5.57701000
   7.67487000  6.21241000  1.03437000
   6.49519000  6.90035000  2.85256000
  10.78924000  3.08184000  5.43519000
  11.93201000  5.04966000  5.43768000
  30.53072000 16.67735000 10.28964000
  29.20515000 18.33139000  9.48988000
  24.93896000 14.44472000 12.08420000
  26.18842000 14.99021000 13.89922000
  26.05048000 18.18782000  9.53012000
  24.90616000 16.22163000  9.53258000
  30.49884000 14.28686000 11.79948000
  29.35658000 14.94862000 13.65375000
  26.34605000 13.41158000  9.48712000
  28.43965000 13.07679000 10.28579000
  27.60580000 19.03901000 12.08547000
  27.75346000 17.68273000 13.89995000
  29.45751000 14.89444000  8.70404000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  118638
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  118699
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  118674
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  118674

 maximum and minimum number of plane-waves per node :      4986     4913

 maximum number of plane-waves:    118699
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34


 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 MPI-rank0   240846. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22794. kBytes
   fftplans  :      11435. kBytes
   grid      :      34043. kBytes
   one-center:        155. kBytes
   wavefun   :     142419. kBytes
 
     INWAV:  cpu time   10.6876: real time   10.8675
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

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


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


 Maximum index for augmentation-charges          684 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.108
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0035: real time    0.0036


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


    POTLOK:  cpu time    0.4742: real time    0.4814
    SETDIJ:  cpu time    0.0219: real time    0.0220
    TRIAL :  cpu time   16.6586: real time   16.6937
    CORREC:  cpu time    4.7429: real time    4.7533
    CHARGE:  cpu time    1.3560: real time    1.3590
    --------------------------------------------
      LOOP:  cpu time   23.3183: real time   23.4708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7436863E+03  (-0.3533643E-08)
 number of electron     476.0000028 magnetization       4.0000000
 augmentation part       80.5714911 magnetization       1.9212001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.11583626
  Ewald energy   TEWEN  =     33856.13743526
  -Hartree energ DENC   =    -63018.88634761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1973.57741341
  PAW double counting   =     47179.76262631   -48374.79683239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6079.30269075
  atomic energy  EATOM  =     33433.70623320
  ---------------------------------------------------
  free energy    TOTEN  =      -743.68632632 eV

  energy without entropy =     -743.68632632  energy(sigma->0) =     -743.68632632


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




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


    POTLOK:  cpu time    0.4668: real time    0.4678
    SETDIJ:  cpu time    0.0232: real time    0.0233
    TRIAL :  cpu time   16.5794: real time   16.6211
    CORREC:  cpu time    4.7640: real time    4.7753
    EDDIAG:  cpu time    5.1779: real time    5.1893
    CHARGE:  cpu time    1.4005: real time    1.4035
    --------------------------------------------
      LOOP:  cpu time   28.4132: real time   28.4969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1135049E-08  (-0.2528535E-08)
 number of electron     476.0000028 magnetization       4.0000000
 augmentation part       80.5714933 magnetization       1.9212014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.11583626
  Ewald energy   TEWEN  =     33856.13743526
  -Hartree energ DENC   =    -63018.88597110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1973.57741264
  PAW double counting   =     47179.76297194   -48374.79730037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6079.30294414
  atomic energy  EATOM  =     33433.70623320
  ---------------------------------------------------
  free energy    TOTEN  =      -743.68632632 eV

  energy without entropy =     -743.68632632  energy(sigma->0) =     -743.68632632


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


  average scaling for gradient   1.0246


 average (electrostatic) potential at core
  the test charge radii are     0.9956  0.9521  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -82.9589       2 -84.2607       3 -41.8594       4 -41.9660       5 -41.8604
       6 -41.7733       7 -41.7725       8 -42.0018       9 -40.8976      10 -40.7928
      11 -40.9595      12 -40.9473      13 -40.9475      14 -40.9597      15 -40.8978
      16 -40.7916      17 -40.8532      18 -40.9360      19 -40.8935      20 -40.8933
      21 -40.7870      22 -40.7816      23 -40.9357      24 -40.9665      25 -40.8848
      26 -40.8850      27 -40.8794      28 -40.8355      29 -40.7818      30 -40.7861
      31 -40.9362      32 -40.9668      33 -57.7117      34 -57.6859      35 -57.8537
      36 -57.8560      37 -57.8558      38 -57.8532      39 -57.7122      40 -57.6855
      41 -57.7417      42 -57.7732      43 -57.7776      44 -57.7772      45 -57.6948
      46 -57.6666      47 -57.8429      48 -57.8629      49 -57.7729      50 -57.7739
      51 -57.7608      52 -57.7293      53 -57.6667      54 -57.6940      55 -57.8420
      56 -57.8628      57 -60.6402      58 -58.0483      59 -60.8311      60 -58.1869
      61 -60.8311      62 -58.1867      63 -60.6405      64 -58.0480      65 -60.7124
      66 -58.1154      67 -60.7426      68 -58.0895      69 -60.5156      70 -57.9678
      71 -60.8034      72 -58.1859      73 -60.7217      74 -58.0826      75 -60.7311
      76 -58.0497      77 -60.5143      78 -57.9677      79 -60.8028      80 -58.1851
      81 -79.2307      82 -79.2596      83 -79.6758      84 -79.4474      85 -79.5701
      86 -79.5701      87 -79.5704      88 -79.5698      89 -79.6773      90 -79.4479
      91 -79.5097      92 -79.8490      93 -79.4832      94 -79.4833      95 -79.1271
      96 -79.3240      97 -79.5276      98 -79.5558      99 -79.4717     100 -79.4716
     101 -79.4952     102 -79.4544     103 -79.3218     104 -79.1265     105 -79.5273
     106 -79.5554     107 -78.6218
 
 
 
 E-fermi :  -2.0779     XC(G=0):  -3.0356     alpha+bet : -1.9692


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.4428      1.00000
      2     -67.8084      1.00000
      3     -42.5979      1.00000
      4     -42.2514      1.00000
      5     -42.1988      1.00000
      6     -41.8300      1.00000
      7     -41.6759      1.00000
      8     -41.6303      1.00000
      9     -26.0174      1.00000
     10     -25.9957      1.00000
     11     -25.9928      1.00000
     12     -25.9718      1.00000
     13     -25.9597      1.00000
     14     -25.9312      1.00000
     15     -25.9191      1.00000
     16     -25.8829      1.00000
     17     -25.8653      1.00000
     18     -25.8556      1.00000
     19     -25.6938      1.00000
     20     -25.6716      1.00000
     21     -23.7941      1.00000
     22     -23.7715      1.00000
     23     -23.7631      1.00000
     24     -23.7456      1.00000
     25     -23.7259      1.00000
     26     -23.7168      1.00000
     27     -23.7009      1.00000
     28     -23.6369      1.00000
     29     -23.6279      1.00000
     30     -23.5956      1.00000
     31     -23.4030      1.00000
     32     -23.3658      1.00000
     33     -22.1984      1.00000
     34     -22.1602      1.00000
     35     -20.4043      1.00000
     36     -20.3958      1.00000
     37     -20.3944      1.00000
     38     -20.3480      1.00000
     39     -20.2864      1.00000
     40     -20.2165      1.00000
     41     -20.2154      1.00000
     42     -18.0875      1.00000
     43     -18.0806      1.00000
     44     -18.0263      1.00000
     45     -18.0207      1.00000
     46     -17.9406      1.00000
     47     -17.9360      1.00000
     48     -17.4746      1.00000
     49     -17.4736      1.00000
     50     -17.4317      1.00000
     51     -17.3811      1.00000
     52     -17.3125      1.00000
     53     -17.3118      1.00000
     54     -15.4359      1.00000
     55     -15.3851      1.00000
     56     -15.3726      1.00000
     57     -15.3399      1.00000
     58     -15.2671      1.00000
     59     -15.2525      1.00000
     60     -13.9768      1.00000
     61     -13.9711      1.00000
     62     -13.9232      1.00000
     63     -13.8686      1.00000
     64     -13.7987      1.00000
     65     -13.7922      1.00000
     66     -13.5928      1.00000
     67     -13.4659      1.00000
     68     -13.4264      1.00000
     69     -13.3758      1.00000
     70     -13.2439      1.00000
     71     -13.2121      1.00000
     72     -12.7269      1.00000
     73     -12.6774      1.00000
     74     -12.6292      1.00000
     75     -12.6123      1.00000
     76     -12.4951      1.00000
     77     -12.4818      1.00000
     78     -11.8837      1.00000
     79     -11.8670      1.00000
     80     -11.8112      1.00000
     81     -11.7865      1.00000
     82     -11.7624      1.00000
     83     -11.7422      1.00000
     84     -11.6916      1.00000
     85     -11.6782      1.00000
     86     -11.6133      1.00000
     87     -11.5940      1.00000
     88     -11.5612      1.00000
     89     -11.5342      1.00000
     90     -11.4647      1.00000
     91     -11.4218      1.00000
     92     -11.3937      1.00000
     93     -11.3306      1.00000
     94     -11.0321      1.00000
     95     -10.9167      1.00000
     96     -10.8728      1.00000
     97     -10.8620      1.00000
     98     -10.8523      1.00000
     99     -10.8043      1.00000
    100     -10.6714      1.00000
    101     -10.6629      1.00000
    102     -10.2380      1.00000
    103     -10.2134      1.00000
    104     -10.2023      1.00000
    105     -10.1656      1.00000
    106     -10.1439      1.00000
    107     -10.1364      1.00000
    108     -10.1253      1.00000
    109     -10.0986      1.00000
    110     -10.0688      1.00000
    111     -10.0291      1.00000
    112      -9.9928      1.00000
    113      -9.9693      1.00000
    114      -9.9563      1.00000
    115      -9.9014      1.00000
    116      -9.8941      1.00000
    117      -9.8801      1.00000
    118      -9.8680      1.00000
    119      -9.8369      1.00000
    120      -9.8162      1.00000
    121      -9.8018      1.00000
    122      -9.7934      1.00000
    123      -9.7901      1.00000
    124      -9.7764      1.00000
    125      -9.7498      1.00000
    126      -9.7085      1.00000
    127      -9.6464      1.00000
    128      -9.6328      1.00000
    129      -9.6134      1.00000
    130      -9.5393      1.00000
    131      -9.5267      1.00000
    132      -9.4918      1.00000
    133      -9.4432      1.00000
    134      -9.3937      1.00000
    135      -9.3304      1.00000
    136      -9.3196      1.00000
    137      -9.2776      1.00000
    138      -9.2597      1.00000
    139      -9.2467      1.00000
    140      -9.2087      1.00000
    141      -9.1835      1.00000
    142      -9.1699      1.00000
    143      -9.1641      1.00000
    144      -9.1407      1.00000
    145      -9.1079      1.00000
    146      -9.0765      1.00000
    147      -9.0733      1.00000
    148      -9.0058      1.00000
    149      -9.0019      1.00000
    150      -8.9334      1.00000
    151      -8.9121      1.00000
    152      -8.8718      1.00000
    153      -8.8544      1.00000
    154      -8.8073      1.00000
    155      -8.7204      1.00000
    156      -8.6511      1.00000
    157      -8.5955      1.00000
    158      -8.5194      1.00000
    159      -8.4916      1.00000
    160      -8.4497      1.00000
    161      -8.4329      1.00000
    162      -8.4030      1.00000
    163      -8.3570      1.00000
    164      -8.2888      1.00000
    165      -8.2709      1.00000
    166      -8.2632      1.00000
    167      -8.2319      1.00000
    168      -8.0222      1.00000
    169      -7.9711      1.00000
    170      -7.9239      1.00000
    171      -7.8851      1.00000
    172      -7.8734      1.00000
    173      -7.8261      1.00000
    174      -7.8103      1.00000
    175      -7.7909      1.00000
    176      -7.7550      1.00000
    177      -7.7105      1.00000
    178      -7.6793      1.00000
    179      -7.6613      1.00000
    180      -7.1266      1.00000
    181      -7.1180      1.00000
    182      -7.1160      1.00000
    183      -7.0596      1.00000
    184      -7.0073      1.00000
    185      -6.9996      1.00000
    186      -6.9635      1.00000
    187      -6.9408      1.00000
    188      -6.9286      1.00000
    189      -6.8555      1.00000
    190      -6.7606      1.00000
    191      -6.7149      1.00000
    192      -6.6900      1.00000
    193      -6.6031      1.00000
    194      -6.6016      1.00000
    195      -6.5556      1.00000
    196      -6.4726      1.00000
    197      -6.4403      1.00000
    198      -6.3378      1.00000
    199      -6.3264      1.00000
    200      -6.2858      1.00000
    201      -6.2678      1.00000
    202      -6.2384      1.00000
    203      -6.2326      1.00000
    204      -6.1300      1.00000
    205      -5.9505      1.00000
    206      -5.9439      1.00000
    207      -5.9013      1.00000
    208      -5.8876      1.00000
    209      -5.8766      1.00000
    210      -5.8456      1.00000
    211      -5.8262      1.00000
    212      -5.7816      1.00000
    213      -5.7708      1.00000
    214      -5.7642      1.00000
    215      -5.7171      1.00000
    216      -5.7029      1.00000
    217      -5.6604      1.00000
    218      -5.6441      1.00000
    219      -5.6362      1.00000
    220      -5.6288      1.00000
    221      -5.5945      1.00000
    222      -5.5137      1.00000
    223      -5.4741      1.00000
    224      -5.4624      1.00000
    225      -5.4313      1.00000
    226      -5.4102      1.00000
    227      -5.4035      1.00000
    228      -5.3918      1.00000
    229      -5.3653      1.00000
    230      -5.3640      1.00000
    231      -5.3146      1.00000
    232      -5.2938      1.00000
    233      -5.2902      1.00000
    234      -5.2823      1.00000
    235      -5.1949      1.00000
    236      -5.1870      1.00000
    237      -2.9812      1.00000
    238      -2.7209      1.00000
    239      -2.6750      1.00000
    240      -2.3066      1.00000
    241      -1.8325      0.00000
    242      -1.7463      0.00000
    243      -1.7262      0.00000
    244      -1.6857      0.00000
    245      -1.6186      0.00000
    246      -1.5372      0.00000
    247      -1.4211      0.00000
    248      -1.3185      0.00000
    249      -1.2232      0.00000
    250      -1.0302      0.00000
    251      -0.6140      0.00000
    252      -0.2911      0.00000
    253      -0.2241      0.00000
    254      -0.2148      0.00000
    255      -0.2086      0.00000
    256      -0.1377      0.00000
    257      -0.1144      0.00000
    258      -0.0496      0.00000
    259      -0.0370      0.00000
    260      -0.0136      0.00000
    261       0.0426      0.00000
    262       0.0909      0.00000
    263       0.1284      0.00000
    264       0.1954      0.00000
    265       0.2836      0.00000
    266       0.7031      0.00000
    267       0.7866      0.00000
    268       0.8578      0.00000
    269       0.9081      0.00000
    270       0.9353      0.00000
    271       1.0365      0.00000
    272       1.1423      0.00000
    273       1.2122      0.00000
    274       1.3757      0.00000
    275       1.4040      0.00000
    276       1.4199      0.00000
    277       1.5094      0.00000
    278       1.5723      0.00000
    279       1.6125      0.00000
    280       1.6486      0.00000
    281       1.7002      0.00000
    282       1.7313      0.00000
    283       1.7771      0.00000
    284       1.8060      0.00000
    285       1.8544      0.00000
    286       1.8793      0.00000
    287       1.9002      0.00000
    288       1.9441      0.00000
    289       1.9782      0.00000
    290       1.9955      0.00000
    291       2.0401      0.00000
    292       2.0965      0.00000
    293       2.1571      0.00000
    294       2.2134      0.00000
    295       2.2433      0.00000
    296       2.3408      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.4428      1.00000
      2     -67.8084      1.00000
      3     -42.5979      1.00000
      4     -42.2514      1.00000
      5     -42.1988      1.00000
      6     -41.8300      1.00000
      7     -41.6759      1.00000
      8     -41.6303      1.00000
      9     -26.0174      1.00000
     10     -25.9957      1.00000
     11     -25.9928      1.00000
     12     -25.9719      1.00000
     13     -25.9597      1.00000
     14     -25.9312      1.00000
     15     -25.9191      1.00000
     16     -25.8829      1.00000
     17     -25.8653      1.00000
     18     -25.8556      1.00000
     19     -25.6938      1.00000
     20     -25.6716      1.00000
     21     -23.7941      1.00000
     22     -23.7715      1.00000
     23     -23.7631      1.00000
     24     -23.7456      1.00000
     25     -23.7259      1.00000
     26     -23.7169      1.00000
     27     -23.7009      1.00000
     28     -23.6369      1.00000
     29     -23.6279      1.00000
     30     -23.5956      1.00000
     31     -23.4030      1.00000
     32     -23.3658      1.00000
     33     -22.1984      1.00000
     34     -22.1602      1.00000
     35     -20.4043      1.00000
     36     -20.3958      1.00000
     37     -20.3944      1.00000
     38     -20.3480      1.00000
     39     -20.2864      1.00000
     40     -20.2165      1.00000
     41     -20.2154      1.00000
     42     -18.0870      1.00000
     43     -18.0805      1.00000
     44     -18.0261      1.00000
     45     -18.0210      1.00000
     46     -17.9411      1.00000
     47     -17.9361      1.00000
     48     -17.4746      1.00000
     49     -17.4736      1.00000
     50     -17.4317      1.00000
     51     -17.3811      1.00000
     52     -17.3125      1.00000
     53     -17.3118      1.00000
     54     -15.4201      1.00000
     55     -15.3930      1.00000
     56     -15.3709      1.00000
     57     -15.3404      1.00000
     58     -15.2751      1.00000
     59     -15.2558      1.00000
     60     -13.9774      1.00000
     61     -13.9713      1.00000
     62     -13.9234      1.00000
     63     -13.8695      1.00000
     64     -13.8001      1.00000
     65     -13.7929      1.00000
     66     -13.5525      1.00000
     67     -13.4704      1.00000
     68     -13.4211      1.00000
     69     -13.3889      1.00000
     70     -13.2679      1.00000
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    280       1.6991      0.00000
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    284       1.8199      0.00000
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    286       1.8857      0.00000
    287       1.8972      0.00000
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    293       2.1059      0.00000
    294       2.1342      0.00000
    295       2.1917      0.00000
    296       2.2210      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -67.8084      1.00000
      3     -42.5979      1.00000
      4     -42.2514      1.00000
      5     -42.1988      1.00000
      6     -41.8300      1.00000
      7     -41.6759      1.00000
      8     -41.6303      1.00000
      9     -26.0174      1.00000
     10     -25.9957      1.00000
     11     -25.9928      1.00000
     12     -25.9718      1.00000
     13     -25.9597      1.00000
     14     -25.9312      1.00000
     15     -25.9191      1.00000
     16     -25.8829      1.00000
     17     -25.8653      1.00000
     18     -25.8556      1.00000
     19     -25.6938      1.00000
     20     -25.6716      1.00000
     21     -23.7941      1.00000
     22     -23.7715      1.00000
     23     -23.7631      1.00000
     24     -23.7456      1.00000
     25     -23.7259      1.00000
     26     -23.7168      1.00000
     27     -23.7009      1.00000
     28     -23.6369      1.00000
     29     -23.6279      1.00000
     30     -23.5956      1.00000
     31     -23.4030      1.00000
     32     -23.3658      1.00000
     33     -22.1984      1.00000
     34     -22.1602      1.00000
     35     -20.4043      1.00000
     36     -20.3958      1.00000
     37     -20.3944      1.00000
     38     -20.3480      1.00000
     39     -20.2864      1.00000
     40     -20.2165      1.00000
     41     -20.2154      1.00000
     42     -18.0867      1.00000
     43     -18.0807      1.00000
     44     -18.0264      1.00000
     45     -18.0209      1.00000
     46     -17.9411      1.00000
     47     -17.9359      1.00000
     48     -17.4746      1.00000
     49     -17.4736      1.00000
     50     -17.4317      1.00000
     51     -17.3811      1.00000
     52     -17.3125      1.00000
     53     -17.3118      1.00000
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     57     -15.3435      1.00000
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     59     -15.2518      1.00000
     60     -13.9778      1.00000
     61     -13.9704      1.00000
     62     -13.9245      1.00000
     63     -13.8694      1.00000
     64     -13.7996      1.00000
     65     -13.7923      1.00000
     66     -13.5414      1.00000
     67     -13.4903      1.00000
     68     -13.4233      1.00000
     69     -13.3893      1.00000
     70     -13.2680      1.00000
     71     -13.2098      1.00000
     72     -12.7066      1.00000
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     74     -12.6294      1.00000
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     77     -12.4821      1.00000
     78     -11.8966      1.00000
     79     -11.8482      1.00000
     80     -11.8245      1.00000
     81     -11.7733      1.00000
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     83     -11.7393      1.00000
     84     -11.7054      1.00000
     85     -11.6908      1.00000
     86     -11.6080      1.00000
     87     -11.5761      1.00000
     88     -11.5661      1.00000
     89     -11.5002      1.00000
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     91     -11.4513      1.00000
     92     -11.3796      1.00000
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     95     -10.9166      1.00000
     96     -10.8722      1.00000
     97     -10.8621      1.00000
     98     -10.8482      1.00000
     99     -10.8018      1.00000
    100     -10.6733      1.00000
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    232      -5.2931      1.00000
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    237      -2.9825      1.00000
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    239      -2.6719      1.00000
    240      -2.3020      1.00000
    241      -1.8257      0.00000
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    243      -1.7321      0.00000
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    260       0.0049      0.00000
    261       0.0674      0.00000
    262       0.0958      0.00000
    263       0.1304      0.00000
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    265       0.2695      0.00000
    266       0.6973      0.00000
    267       0.7835      0.00000
    268       0.8158      0.00000
    269       0.8511      0.00000
    270       0.9304      0.00000
    271       1.0875      0.00000
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    274       1.3344      0.00000
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    276       1.5093      0.00000
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    278       1.5898      0.00000
    279       1.6211      0.00000
    280       1.6837      0.00000
    281       1.7558      0.00000
    282       1.7723      0.00000
    283       1.7933      0.00000
    284       1.8456      0.00000
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    290       1.9733      0.00000
    291       2.0088      0.00000
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    293       2.0693      0.00000
    294       2.1281      0.00000
    295       2.2345      0.00000
    296       2.3148      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.4428      1.00000
      2     -67.8084      1.00000
      3     -42.5979      1.00000
      4     -42.2514      1.00000
      5     -42.1988      1.00000
      6     -41.8300      1.00000
      7     -41.6759      1.00000
      8     -41.6303      1.00000
      9     -26.0174      1.00000
     10     -25.9957      1.00000
     11     -25.9928      1.00000
     12     -25.9718      1.00000
     13     -25.9597      1.00000
     14     -25.9312      1.00000
     15     -25.9191      1.00000
     16     -25.8829      1.00000
     17     -25.8653      1.00000
     18     -25.8556      1.00000
     19     -25.6938      1.00000
     20     -25.6716      1.00000
     21     -23.7941      1.00000
     22     -23.7715      1.00000
     23     -23.7631      1.00000
     24     -23.7456      1.00000
     25     -23.7259      1.00000
     26     -23.7168      1.00000
     27     -23.7009      1.00000
     28     -23.6369      1.00000
     29     -23.6279      1.00000
     30     -23.5956      1.00000
     31     -23.4030      1.00000
     32     -23.3658      1.00000
     33     -22.1984      1.00000
     34     -22.1602      1.00000
     35     -20.4043      1.00000
     36     -20.3958      1.00000
     37     -20.3944      1.00000
     38     -20.3480      1.00000
     39     -20.2864      1.00000
     40     -20.2165      1.00000
     41     -20.2154      1.00000
     42     -18.0869      1.00000
     43     -18.0804      1.00000
     44     -18.0267      1.00000
     45     -18.0206      1.00000
     46     -17.9409      1.00000
     47     -17.9361      1.00000
     48     -17.4746      1.00000
     49     -17.4736      1.00000
     50     -17.4317      1.00000
     51     -17.3811      1.00000
     52     -17.3125      1.00000
     53     -17.3118      1.00000
     54     -15.4257      1.00000
     55     -15.3798      1.00000
     56     -15.3726      1.00000
     57     -15.3509      1.00000
     58     -15.2696      1.00000
     59     -15.2564      1.00000
     60     -13.9777      1.00000
     61     -13.9707      1.00000
     62     -13.9241      1.00000
     63     -13.8687      1.00000
     64     -13.7997      1.00000
     65     -13.7927      1.00000
     66     -13.5599      1.00000
     67     -13.4619      1.00000
     68     -13.4234      1.00000
     69     -13.3996      1.00000
     70     -13.2516      1.00000
     71     -13.2261      1.00000
     72     -12.7123      1.00000
     73     -12.6729      1.00000
     74     -12.6337      1.00000
     75     -12.6143      1.00000
     76     -12.4970      1.00000
     77     -12.4831      1.00000
     78     -11.8972      1.00000
     79     -11.8524      1.00000
     80     -11.8213      1.00000
     81     -11.7758      1.00000
     82     -11.7606      1.00000
     83     -11.7367      1.00000
     84     -11.7056      1.00000
     85     -11.6706      1.00000
     86     -11.6309      1.00000
     87     -11.5791      1.00000
     88     -11.5558      1.00000
     89     -11.5070      1.00000
     90     -11.4909      1.00000
     91     -11.4492      1.00000
     92     -11.3800      1.00000
     93     -11.3154      1.00000
     94     -11.0410      1.00000
     95     -10.9161      1.00000
     96     -10.8717      1.00000
     97     -10.8631      1.00000
     98     -10.8477      1.00000
     99     -10.8037      1.00000
    100     -10.6733      1.00000
    101     -10.6651      1.00000
    102     -10.2332      1.00000
    103     -10.2172      1.00000
    104     -10.2048      1.00000
    105     -10.1658      1.00000
    106     -10.1485      1.00000
    107     -10.1352      1.00000
    108     -10.1238      1.00000
    109     -10.0995      1.00000
    110     -10.0767      1.00000
    111     -10.0239      1.00000
    112      -9.9934      1.00000
    113      -9.9626      1.00000
    114      -9.9404      1.00000
    115      -9.9046      1.00000
    116      -9.8925      1.00000
    117      -9.8879      1.00000
    118      -9.8676      1.00000
    119      -9.8439      1.00000
    120      -9.8178      1.00000
    121      -9.8054      1.00000
    122      -9.7926      1.00000
    123      -9.7839      1.00000
    124      -9.7735      1.00000
    125      -9.7443      1.00000
    126      -9.7060      1.00000
    127      -9.6536      1.00000
    128      -9.6293      1.00000
    129      -9.6197      1.00000
    130      -9.5520      1.00000
    131      -9.5212      1.00000
    132      -9.4899      1.00000
    133      -9.4548      1.00000
    134      -9.3884      1.00000
    135      -9.3288      1.00000
    136      -9.3157      1.00000
    137      -9.2977      1.00000
    138      -9.2633      1.00000
    139      -9.2394      1.00000
    140      -9.2059      1.00000
    141      -9.1739      1.00000
    142      -9.1673      1.00000
    143      -9.1550      1.00000
    144      -9.1383      1.00000
    145      -9.1119      1.00000
    146      -9.0794      1.00000
    147      -9.0688      1.00000
    148      -9.0079      1.00000
    149      -9.0020      1.00000
    150      -8.9174      1.00000
    151      -8.8981      1.00000
    152      -8.8841      1.00000
    153      -8.8517      1.00000
    154      -8.8211      1.00000
    155      -8.7208      1.00000
    156      -8.6553      1.00000
    157      -8.5908      1.00000
    158      -8.5175      1.00000
    159      -8.4718      1.00000
    160      -8.4526      1.00000
    161      -8.4147      1.00000
    162      -8.4060      1.00000
    163      -8.3615      1.00000
    164      -8.3385      1.00000
    165      -8.3148      1.00000
    166      -8.2561      1.00000
    167      -8.2320      1.00000
    168      -7.9836      1.00000
    169      -7.9338      1.00000
    170      -7.9025      1.00000
    171      -7.8876      1.00000
    172      -7.8629      1.00000
    173      -7.8412      1.00000
    174      -7.8166      1.00000
    175      -7.7948      1.00000
    176      -7.7765      1.00000
    177      -7.7185      1.00000
    178      -7.6927      1.00000
    179      -7.6498      1.00000
    180      -7.1264      1.00000
    181      -7.1184      1.00000
    182      -7.1144      1.00000
    183      -7.0611      1.00000
    184      -7.0048      1.00000
    185      -7.0003      1.00000
    186      -6.9665      1.00000
    187      -6.9393      1.00000
    188      -6.9261      1.00000
    189      -6.8556      1.00000
    190      -6.7639      1.00000
    191      -6.7138      1.00000
    192      -6.6908      1.00000
    193      -6.6028      1.00000
    194      -6.6009      1.00000
    195      -6.5550      1.00000
    196      -6.4724      1.00000
    197      -6.4404      1.00000
    198      -6.3378      1.00000
    199      -6.3264      1.00000
    200      -6.2859      1.00000
    201      -6.2663      1.00000
    202      -6.2399      1.00000
    203      -6.2334      1.00000
    204      -6.1299      1.00000
    205      -5.9465      1.00000
    206      -5.9370      1.00000
    207      -5.9049      1.00000
    208      -5.8902      1.00000
    209      -5.8809      1.00000
    210      -5.8353      1.00000
    211      -5.8309      1.00000
    212      -5.7889      1.00000
    213      -5.7666      1.00000
    214      -5.7497      1.00000
    215      -5.7179      1.00000
    216      -5.6956      1.00000
    217      -5.6781      1.00000
    218      -5.6646      1.00000
    219      -5.6342      1.00000
    220      -5.6255      1.00000
    221      -5.5932      1.00000
    222      -5.5131      1.00000
    223      -5.4722      1.00000
    224      -5.4615      1.00000
    225      -5.4348      1.00000
    226      -5.4108      1.00000
    227      -5.4005      1.00000
    228      -5.3903      1.00000
    229      -5.3652      1.00000
    230      -5.3629      1.00000
    231      -5.3145      1.00000
    232      -5.2929      1.00000
    233      -5.2876      1.00000
    234      -5.2839      1.00000
    235      -5.1943      1.00000
    236      -5.1864      1.00000
    237      -2.9824      1.00000
    238      -2.7209      1.00000
    239      -2.6719      1.00000
    240      -2.3011      1.00000
    241      -1.8221      0.00000
    242      -1.7898      0.00000
    243      -1.7392      0.00000
    244      -1.6875      0.00000
    245      -1.6256      0.00000
    246      -1.4727      0.00000
    247      -1.3939      0.00000
    248      -1.3170      0.00000
    249      -1.2757      0.00000
    250      -1.0296      0.00000
    251      -0.6132      0.00000
    252      -0.2884      0.00000
    253      -0.2203      0.00000
    254      -0.2143      0.00000
    255      -0.2079      0.00000
    256      -0.1380      0.00000
    257      -0.1148      0.00000
    258      -0.0481      0.00000
    259      -0.0393      0.00000
    260       0.0076      0.00000
    261       0.0419      0.00000
    262       0.0950      0.00000
    263       0.1507      0.00000
    264       0.1907      0.00000
    265       0.2456      0.00000
    266       0.6840      0.00000
    267       0.7729      0.00000
    268       0.8300      0.00000
    269       0.8702      0.00000
    270       0.9261      0.00000
    271       1.1102      0.00000
    272       1.1780      0.00000
    273       1.2509      0.00000
    274       1.3063      0.00000
    275       1.3541      0.00000
    276       1.5101      0.00000
    277       1.5437      0.00000
    278       1.6022      0.00000
    279       1.6145      0.00000
    280       1.7084      0.00000
    281       1.7451      0.00000
    282       1.7603      0.00000
    283       1.7892      0.00000
    284       1.8342      0.00000
    285       1.8615      0.00000
    286       1.8938      0.00000
    287       1.9086      0.00000
    288       1.9381      0.00000
    289       1.9643      0.00000
    290       1.9844      0.00000
    291       2.0145      0.00000
    292       2.0523      0.00000
    293       2.0946      0.00000
    294       2.1105      0.00000
    295       2.1766      0.00000
    296       2.3059      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -67.4387      1.00000
      2     -65.5695      1.00000
      3     -42.1519      1.00000
      4     -40.9966      1.00000
      5     -40.9341      1.00000
      6     -39.7970      1.00000
      7     -39.4915      1.00000
      8     -39.2562      1.00000
      9     -26.0149      1.00000
     10     -25.9950      1.00000
     11     -25.9919      1.00000
     12     -25.9713      1.00000
     13     -25.9286      1.00000
     14     -25.9276      1.00000
     15     -25.9189      1.00000
     16     -25.8460      1.00000
     17     -25.8418      1.00000
     18     -25.8244      1.00000
     19     -25.6791      1.00000
     20     -25.6561      1.00000
     21     -23.7929      1.00000
     22     -23.7704      1.00000
     23     -23.7624      1.00000
     24     -23.7451      1.00000
     25     -23.7163      1.00000
     26     -23.7153      1.00000
     27     -23.7007      1.00000
     28     -23.6296      1.00000
     29     -23.6101      1.00000
     30     -23.5760      1.00000
     31     -23.3892      1.00000
     32     -23.3508      1.00000
     33     -22.1825      1.00000
     34     -22.1236      1.00000
     35     -20.5325      1.00000
     36     -20.3956      1.00000
     37     -20.3942      1.00000
     38     -20.3479      1.00000
     39     -20.2744      1.00000
     40     -20.2053      1.00000
     41     -20.2042      1.00000
     42     -18.0870      1.00000
     43     -18.0802      1.00000
     44     -18.0260      1.00000
     45     -18.0000      1.00000
     46     -17.9216      1.00000
     47     -17.9170      1.00000
     48     -17.4744      1.00000
     49     -17.4735      1.00000
     50     -17.4316      1.00000
     51     -17.3668      1.00000
     52     -17.3005      1.00000
     53     -17.2998      1.00000
     54     -15.4275      1.00000
     55     -15.3797      1.00000
     56     -15.3481      1.00000
     57     -15.3323      1.00000
     58     -15.2316      1.00000
     59     -15.2166      1.00000
     60     -13.9767      1.00000
     61     -13.9709      1.00000
     62     -13.9230      1.00000
     63     -13.8616      1.00000
     64     -13.7923      1.00000
     65     -13.7862      1.00000
     66     -13.5831      1.00000
     67     -13.4567      1.00000
     68     -13.4091      1.00000
     69     -13.3577      1.00000
     70     -13.2041      1.00000
     71     -13.1722      1.00000
     72     -12.7246      1.00000
     73     -12.6765      1.00000
     74     -12.6249      1.00000
     75     -12.5976      1.00000
     76     -12.4792      1.00000
     77     -12.4669      1.00000
     78     -11.8790      1.00000
     79     -11.8616      1.00000
     80     -11.8053      1.00000
     81     -11.7791      1.00000
     82     -11.7601      1.00000
     83     -11.7266      1.00000
     84     -11.6890      1.00000
     85     -11.6535      1.00000
     86     -11.5865      1.00000
     87     -11.5779      1.00000
     88     -11.5421      1.00000
     89     -11.5069      1.00000
     90     -11.4381      1.00000
     91     -11.4149      1.00000
     92     -11.3599      1.00000
     93     -11.2938      1.00000
     94     -10.9996      1.00000
     95     -10.8915      1.00000
     96     -10.8720      1.00000
     97     -10.8602      1.00000
     98     -10.8298      1.00000
     99     -10.8025      1.00000
    100     -10.6360      1.00000
    101     -10.6307      1.00000
    102     -10.2343      1.00000
    103     -10.2055      1.00000
    104     -10.1671      1.00000
    105     -10.1275      1.00000
    106     -10.1234      1.00000
    107     -10.1059      1.00000
    108     -10.0994      1.00000
    109     -10.0755      1.00000
    110     -10.0462      1.00000
    111     -10.0043      1.00000
    112      -9.9510      1.00000
    113      -9.9385      1.00000
    114      -9.9166      1.00000
    115      -9.8879      1.00000
    116      -9.8724      1.00000
    117      -9.8511      1.00000
    118      -9.8380      1.00000
    119      -9.8194      1.00000
    120      -9.8040      1.00000
    121      -9.7957      1.00000
    122      -9.7805      1.00000
    123      -9.7769      1.00000
    124      -9.7640      1.00000
    125      -9.7378      1.00000
    126      -9.6949      1.00000
    127      -9.6380      1.00000
    128      -9.6235      1.00000
    129      -9.5985      1.00000
    130      -9.5273      1.00000
    131      -9.5134      1.00000
    132      -9.4727      1.00000
    133      -9.4261      1.00000
    134      -9.3825      1.00000
    135      -9.3233      1.00000
    136      -9.3117      1.00000
    137      -9.2630      1.00000
    138      -9.2522      1.00000
    139      -9.2418      1.00000
    140      -9.1968      1.00000
    141      -9.1791      1.00000
    142      -9.1679      1.00000
    143      -9.1630      1.00000
    144      -9.1384      1.00000
    145      -9.1046      1.00000
    146      -9.0724      1.00000
    147      -9.0659      1.00000
    148      -9.0015      1.00000
    149      -8.9977      1.00000
    150      -8.9288      1.00000
    151      -8.9032      1.00000
    152      -8.8672      1.00000
    153      -8.8456      1.00000
    154      -8.8006      1.00000
    155      -8.7140      1.00000
    156      -8.6436      1.00000
    157      -8.5847      1.00000
    158      -8.5073      1.00000
    159      -8.4671      1.00000
    160      -8.4411      1.00000
    161      -8.4138      1.00000
    162      -8.3875      1.00000
    163      -8.3529      1.00000
    164      -8.2781      1.00000
    165      -8.2644      1.00000
    166      -8.2462      1.00000
    167      -8.2275      1.00000
    168      -7.9952      1.00000
    169      -7.9479      1.00000
    170      -7.9049      1.00000
    171      -7.8701      1.00000
    172      -7.8466      1.00000
    173      -7.7956      1.00000
    174      -7.7893      1.00000
    175      -7.7568      1.00000
    176      -7.7189      1.00000
    177      -7.6731      1.00000
    178      -7.6551      1.00000
    179      -7.6300      1.00000
    180      -7.1251      1.00000
    181      -7.1146      1.00000
    182      -7.0752      1.00000
    183      -7.0582      1.00000
    184      -6.9851      1.00000
    185      -6.9763      1.00000
    186      -6.9542      1.00000
    187      -6.9161      1.00000
    188      -6.8709      1.00000
    189      -6.7556      1.00000
    190      -6.7219      1.00000
    191      -6.6862      1.00000
    192      -6.6732      1.00000
    193      -6.5518      1.00000
    194      -6.5496      1.00000
    195      -6.5112      1.00000
    196      -6.4596      1.00000
    197      -6.4185      1.00000
    198      -6.3079      1.00000
    199      -6.3023      1.00000
    200      -6.2611      1.00000
    201      -6.2543      1.00000
    202      -6.2283      1.00000
    203      -6.1574      1.00000
    204      -6.0929      1.00000
    205      -5.9400      1.00000
    206      -5.9173      1.00000
    207      -5.8814      1.00000
    208      -5.8737      1.00000
    209      -5.8665      1.00000
    210      -5.8374      1.00000
    211      -5.7999      1.00000
    212      -5.7730      1.00000
    213      -5.7527      1.00000
    214      -5.7383      1.00000
    215      -5.6918      1.00000
    216      -5.6638      1.00000
    217      -5.6515      1.00000
    218      -5.6399      1.00000
    219      -5.6171      1.00000
    220      -5.6047      1.00000
    221      -5.5744      1.00000
    222      -5.4886      1.00000
    223      -5.4701      1.00000
    224      -5.4600      1.00000
    225      -5.3989      1.00000
    226      -5.3935      1.00000
    227      -5.3889      1.00000
    228      -5.3811      1.00000
    229      -5.3646      1.00000
    230      -5.3627      1.00000
    231      -5.3133      1.00000
    232      -5.2665      1.00000
    233      -5.2548      1.00000
    234      -5.2463      1.00000
    235      -5.1592      1.00000
    236      -5.1550      1.00000
    237      -1.8940      0.00000
    238      -1.7611      0.00000
    239      -1.7284      0.00000
    240      -1.6912      0.00000
    241      -1.6557      0.00000
    242      -1.6044      0.00000
    243      -1.0969      0.00000
    244      -0.9955      0.00000
    245      -0.9748      0.00000
    246      -0.5152      0.00000
    247      -0.4105      0.00000
    248      -0.3402      0.00000
    249      -0.3067      0.00000
    250      -0.2754      0.00000
    251      -0.2147      0.00000
    252      -0.2083      0.00000
    253      -0.1376      0.00000
    254      -0.1105      0.00000
    255      -0.0817      0.00000
    256      -0.0372      0.00000
    257      -0.0312      0.00000
    258      -0.0188      0.00000
    259       0.0725      0.00000
    260       0.1484      0.00000
    261       0.2114      0.00000
    262       0.2328      0.00000
    263       0.3141      0.00000
    264       0.4031      0.00000
    265       0.6683      0.00000
    266       0.7439      0.00000
    267       0.8790      0.00000
    268       0.9235      0.00000
    269       0.9781      0.00000
    270       1.0456      0.00000
    271       1.1303      0.00000
    272       1.1687      0.00000
    273       1.2411      0.00000
    274       1.3948      0.00000
    275       1.4173      0.00000
    276       1.4399      0.00000
    277       1.5267      0.00000
    278       1.5862      0.00000
    279       1.6227      0.00000
    280       1.6652      0.00000
    281       1.7143      0.00000
    282       1.7452      0.00000
    283       1.7901      0.00000
    284       1.8225      0.00000
    285       1.8758      0.00000
    286       1.8974      0.00000
    287       1.9456      0.00000
    288       1.9999      0.00000
    289       2.0250      0.00000
    290       2.0630      0.00000
    291       2.1109      0.00000
    292       2.1519      0.00000
    293       2.2369      0.00000
    294       2.2463      0.00000
    295       2.2972      0.00000
    296       2.3646      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -67.4387      1.00000
      2     -65.5695      1.00000
      3     -42.1519      1.00000
      4     -40.9966      1.00000
      5     -40.9341      1.00000
      6     -39.7970      1.00000
      7     -39.4915      1.00000
      8     -39.2562      1.00000
      9     -26.0149      1.00000
     10     -25.9950      1.00000
     11     -25.9919      1.00000
     12     -25.9713      1.00000
     13     -25.9286      1.00000
     14     -25.9277      1.00000
     15     -25.9190      1.00000
     16     -25.8460      1.00000
     17     -25.8418      1.00000
     18     -25.8244      1.00000
     19     -25.6791      1.00000
     20     -25.6562      1.00000
     21     -23.7929      1.00000
     22     -23.7704      1.00000
     23     -23.7624      1.00000
     24     -23.7451      1.00000
     25     -23.7163      1.00000
     26     -23.7153      1.00000
     27     -23.7007      1.00000
     28     -23.6296      1.00000
     29     -23.6101      1.00000
     30     -23.5760      1.00000
     31     -23.3892      1.00000
     32     -23.3508      1.00000
     33     -22.1825      1.00000
     34     -22.1236      1.00000
     35     -20.5325      1.00000
     36     -20.3956      1.00000
     37     -20.3942      1.00000
     38     -20.3479      1.00000
     39     -20.2744      1.00000
     40     -20.2053      1.00000
     41     -20.2042      1.00000
     42     -18.0866      1.00000
     43     -18.0801      1.00000
     44     -18.0258      1.00000
     45     -18.0003      1.00000
     46     -17.9219      1.00000
     47     -17.9171      1.00000
     48     -17.4745      1.00000
     49     -17.4735      1.00000
     50     -17.4316      1.00000
     51     -17.3668      1.00000
     52     -17.3005      1.00000
     53     -17.2998      1.00000
     54     -15.4169      1.00000
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     58     -15.2379      1.00000
     59     -15.2194      1.00000
     60     -13.9772      1.00000
     61     -13.9711      1.00000
     62     -13.9232      1.00000
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     66     -13.5487      1.00000
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     70     -13.2261      1.00000
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     76     -12.4819      1.00000
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     78     -11.8820      1.00000
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     80     -11.8020      1.00000
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     84     -11.6901      1.00000
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     88     -11.5320      1.00000
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     98     -10.8306      1.00000
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    276       1.5350      0.00000
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    280       1.7129      0.00000
    281       1.7379      0.00000
    282       1.7747      0.00000
    283       1.8245      0.00000
    284       1.8425      0.00000
    285       1.8720      0.00000
    286       1.8975      0.00000
    287       1.9291      0.00000
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    290       2.0413      0.00000
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    293       2.1280      0.00000
    294       2.1781      0.00000
    295       2.2061      0.00000
    296       2.2716      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -65.5695      1.00000
      3     -42.1519      1.00000
      4     -40.9966      1.00000
      5     -40.9341      1.00000
      6     -39.7970      1.00000
      7     -39.4915      1.00000
      8     -39.2562      1.00000
      9     -26.0149      1.00000
     10     -25.9950      1.00000
     11     -25.9919      1.00000
     12     -25.9713      1.00000
     13     -25.9286      1.00000
     14     -25.9277      1.00000
     15     -25.9190      1.00000
     16     -25.8460      1.00000
     17     -25.8418      1.00000
     18     -25.8244      1.00000
     19     -25.6791      1.00000
     20     -25.6562      1.00000
     21     -23.7929      1.00000
     22     -23.7704      1.00000
     23     -23.7624      1.00000
     24     -23.7451      1.00000
     25     -23.7163      1.00000
     26     -23.7153      1.00000
     27     -23.7007      1.00000
     28     -23.6296      1.00000
     29     -23.6101      1.00000
     30     -23.5760      1.00000
     31     -23.3892      1.00000
     32     -23.3508      1.00000
     33     -22.1825      1.00000
     34     -22.1236      1.00000
     35     -20.5325      1.00000
     36     -20.3956      1.00000
     37     -20.3942      1.00000
     38     -20.3479      1.00000
     39     -20.2744      1.00000
     40     -20.2053      1.00000
     41     -20.2042      1.00000
     42     -18.0863      1.00000
     43     -18.0803      1.00000
     44     -18.0261      1.00000
     45     -18.0001      1.00000
     46     -17.9220      1.00000
     47     -17.9169      1.00000
     48     -17.4744      1.00000
     49     -17.4735      1.00000
     50     -17.4316      1.00000
     51     -17.3668      1.00000
     52     -17.3005      1.00000
     53     -17.2998      1.00000
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     55     -15.3857      1.00000
     56     -15.3455      1.00000
     57     -15.3412      1.00000
     58     -15.2373      1.00000
     59     -15.2160      1.00000
     60     -13.9776      1.00000
     61     -13.9702      1.00000
     62     -13.9243      1.00000
     63     -13.8623      1.00000
     64     -13.7931      1.00000
     65     -13.7863      1.00000
     66     -13.5358      1.00000
     67     -13.4784      1.00000
     68     -13.3992      1.00000
     69     -13.3801      1.00000
     70     -13.2254      1.00000
     71     -13.1698      1.00000
     72     -12.7052      1.00000
     73     -12.6812      1.00000
     74     -12.6243      1.00000
     75     -12.5998      1.00000
     76     -12.4821      1.00000
     77     -12.4674      1.00000
     78     -11.8928      1.00000
     79     -11.8431      1.00000
     80     -11.8190      1.00000
     81     -11.7599      1.00000
     82     -11.7556      1.00000
     83     -11.7287      1.00000
     84     -11.7043      1.00000
     85     -11.6700      1.00000
     86     -11.5752      1.00000
     87     -11.5572      1.00000
     88     -11.5343      1.00000
     89     -11.4891      1.00000
     90     -11.4665      1.00000
     91     -11.4453      1.00000
     92     -11.3438      1.00000
     93     -11.2824      1.00000
     94     -11.0095      1.00000
     95     -10.8909      1.00000
     96     -10.8713      1.00000
     97     -10.8602      1.00000
     98     -10.8264      1.00000
     99     -10.7992      1.00000
    100     -10.6413      1.00000
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    225      -5.4002      1.00000
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    229      -5.3643      1.00000
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    232      -5.2661      1.00000
    233      -5.2542      1.00000
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    236      -5.1546      1.00000
    237      -1.8851      0.00000
    238      -1.7558      0.00000
    239      -1.7164      0.00000
    240      -1.7051      0.00000
    241      -1.6635      0.00000
    242      -1.6157      0.00000
    243      -1.1181      0.00000
    244      -0.9834      0.00000
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    246      -0.5080      0.00000
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    251      -0.2148      0.00000
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    253      -0.1379      0.00000
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    255      -0.0813      0.00000
    256      -0.0372      0.00000
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    258      -0.0108      0.00000
    259       0.0765      0.00000
    260       0.1507      0.00000
    261       0.1821      0.00000
    262       0.2381      0.00000
    263       0.3131      0.00000
    264       0.4069      0.00000
    265       0.6654      0.00000
    266       0.7324      0.00000
    267       0.8431      0.00000
    268       0.8886      0.00000
    269       0.9332      0.00000
    270       1.0918      0.00000
    271       1.1620      0.00000
    272       1.2240      0.00000
    273       1.2822      0.00000
    274       1.3584      0.00000
    275       1.3698      0.00000
    276       1.5267      0.00000
    277       1.5770      0.00000
    278       1.6054      0.00000
    279       1.6332      0.00000
    280       1.7012      0.00000
    281       1.7660      0.00000
    282       1.7831      0.00000
    283       1.8076      0.00000
    284       1.8520      0.00000
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    286       1.8775      0.00000
    287       1.9345      0.00000
    288       1.9699      0.00000
    289       1.9842      0.00000
    290       2.0135      0.00000
    291       2.0697      0.00000
    292       2.1122      0.00000
    293       2.1394      0.00000
    294       2.2149      0.00000
    295       2.2722      0.00000
    296       2.3172      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -67.4387      1.00000
      2     -65.5695      1.00000
      3     -42.1519      1.00000
      4     -40.9966      1.00000
      5     -40.9341      1.00000
      6     -39.7970      1.00000
      7     -39.4915      1.00000
      8     -39.2562      1.00000
      9     -26.0149      1.00000
     10     -25.9950      1.00000
     11     -25.9919      1.00000
     12     -25.9713      1.00000
     13     -25.9286      1.00000
     14     -25.9276      1.00000
     15     -25.9190      1.00000
     16     -25.8460      1.00000
     17     -25.8418      1.00000
     18     -25.8244      1.00000
     19     -25.6791      1.00000
     20     -25.6561      1.00000
     21     -23.7929      1.00000
     22     -23.7704      1.00000
     23     -23.7624      1.00000
     24     -23.7451      1.00000
     25     -23.7163      1.00000
     26     -23.7153      1.00000
     27     -23.7007      1.00000
     28     -23.6296      1.00000
     29     -23.6101      1.00000
     30     -23.5760      1.00000
     31     -23.3892      1.00000
     32     -23.3508      1.00000
     33     -22.1825      1.00000
     34     -22.1236      1.00000
     35     -20.5325      1.00000
     36     -20.3956      1.00000
     37     -20.3942      1.00000
     38     -20.3479      1.00000
     39     -20.2744      1.00000
     40     -20.2053      1.00000
     41     -20.2042      1.00000
     42     -18.0864      1.00000
     43     -18.0801      1.00000
     44     -18.0263      1.00000
     45     -17.9999      1.00000
     46     -17.9218      1.00000
     47     -17.9171      1.00000
     48     -17.4745      1.00000
     49     -17.4735      1.00000
     50     -17.4316      1.00000
     51     -17.3668      1.00000
     52     -17.3005      1.00000
     53     -17.2998      1.00000
     54     -15.4165      1.00000
     55     -15.3788      1.00000
     56     -15.3501      1.00000
     57     -15.3380      1.00000
     58     -15.2344      1.00000
     59     -15.2199      1.00000
     60     -13.9775      1.00000
     61     -13.9705      1.00000
     62     -13.9240      1.00000
     63     -13.8616      1.00000
     64     -13.7932      1.00000
     65     -13.7867      1.00000
     66     -13.5494      1.00000
     67     -13.4584      1.00000
     68     -13.4119      1.00000
     69     -13.3721      1.00000
     70     -13.2117      1.00000
     71     -13.1856      1.00000
     72     -12.7099      1.00000
     73     -12.6719      1.00000
     74     -12.6311      1.00000
     75     -12.5978      1.00000
     76     -12.4810      1.00000
     77     -12.4682      1.00000
     78     -11.8919      1.00000
     79     -11.8487      1.00000
     80     -11.8162      1.00000
     81     -11.7622      1.00000
     82     -11.7539      1.00000
     83     -11.7328      1.00000
     84     -11.7045      1.00000
     85     -11.6393      1.00000
     86     -11.6078      1.00000
     87     -11.5523      1.00000
     88     -11.5317      1.00000
     89     -11.4911      1.00000
     90     -11.4680      1.00000
     91     -11.4428      1.00000
     92     -11.3439      1.00000
     93     -11.2789      1.00000
     94     -11.0101      1.00000
     95     -10.8900      1.00000
     96     -10.8706      1.00000
     97     -10.8617      1.00000
     98     -10.8255      1.00000
     99     -10.8013      1.00000
    100     -10.6415      1.00000
    101     -10.6294      1.00000
    102     -10.2302      1.00000
    103     -10.2116      1.00000
    104     -10.1680      1.00000
    105     -10.1304      1.00000
    106     -10.1227      1.00000
    107     -10.1049      1.00000
    108     -10.0895      1.00000
    109     -10.0809      1.00000
    110     -10.0548      1.00000
    111     -10.0063      1.00000
    112      -9.9472      1.00000
    113      -9.9253      1.00000
    114      -9.9098      1.00000
    115      -9.8863      1.00000
    116      -9.8730      1.00000
    117      -9.8527      1.00000
    118      -9.8454      1.00000
    119      -9.8283      1.00000
    120      -9.8127      1.00000
    121      -9.7923      1.00000
    122      -9.7806      1.00000
    123      -9.7684      1.00000
    124      -9.7589      1.00000
    125      -9.7329      1.00000
    126      -9.6904      1.00000
    127      -9.6458      1.00000
    128      -9.6197      1.00000
    129      -9.6061      1.00000
    130      -9.5409      1.00000
    131      -9.5098      1.00000
    132      -9.4707      1.00000
    133      -9.4377      1.00000
    134      -9.3756      1.00000
    135      -9.3202      1.00000
    136      -9.3101      1.00000
    137      -9.2879      1.00000
    138      -9.2508      1.00000
    139      -9.2320      1.00000
    140      -9.1958      1.00000
    141      -9.1731      1.00000
    142      -9.1655      1.00000
    143      -9.1500      1.00000
    144      -9.1355      1.00000
    145      -9.1083      1.00000
    146      -9.0747      1.00000
    147      -9.0621      1.00000
    148      -9.0034      1.00000
    149      -8.9977      1.00000
    150      -8.9131      1.00000
    151      -8.8944      1.00000
    152      -8.8758      1.00000
    153      -8.8400      1.00000
    154      -8.8161      1.00000
    155      -8.7151      1.00000
    156      -8.6471      1.00000
    157      -8.5800      1.00000
    158      -8.5053      1.00000
    159      -8.4559      1.00000
    160      -8.4366      1.00000
    161      -8.4017      1.00000
    162      -8.3826      1.00000
    163      -8.3496      1.00000
    164      -8.3332      1.00000
    165      -8.3005      1.00000
    166      -8.2480      1.00000
    167      -8.2259      1.00000
    168      -7.9558      1.00000
    169      -7.9171      1.00000
    170      -7.8949      1.00000
    171      -7.8633      1.00000
    172      -7.8402      1.00000
    173      -7.8136      1.00000
    174      -7.7824      1.00000
    175      -7.7587      1.00000
    176      -7.7479      1.00000
    177      -7.6835      1.00000
    178      -7.6616      1.00000
    179      -7.6197      1.00000
    180      -7.1248      1.00000
    181      -7.1130      1.00000
    182      -7.0757      1.00000
    183      -7.0595      1.00000
    184      -6.9839      1.00000
    185      -6.9765      1.00000
    186      -6.9549      1.00000
    187      -6.9164      1.00000
    188      -6.8697      1.00000
    189      -6.7566      1.00000
    190      -6.7223      1.00000
    191      -6.6857      1.00000
    192      -6.6734      1.00000
    193      -6.5540      1.00000
    194      -6.5467      1.00000
    195      -6.5111      1.00000
    196      -6.4595      1.00000
    197      -6.4186      1.00000
    198      -6.3073      1.00000
    199      -6.3031      1.00000
    200      -6.2583      1.00000
    201      -6.2558      1.00000
    202      -6.2304      1.00000
    203      -6.1576      1.00000
    204      -6.0929      1.00000
    205      -5.9365      1.00000
    206      -5.9096      1.00000
    207      -5.8851      1.00000
    208      -5.8781      1.00000
    209      -5.8692      1.00000
    210      -5.8268      1.00000
    211      -5.8040      1.00000
    212      -5.7837      1.00000
    213      -5.7345      1.00000
    214      -5.7133      1.00000
    215      -5.7026      1.00000
    216      -5.6886      1.00000
    217      -5.6575      1.00000
    218      -5.6545      1.00000
    219      -5.6091      1.00000
    220      -5.6046      1.00000
    221      -5.5733      1.00000
    222      -5.4862      1.00000
    223      -5.4689      1.00000
    224      -5.4590      1.00000
    225      -5.4014      1.00000
    226      -5.3944      1.00000
    227      -5.3880      1.00000
    228      -5.3797      1.00000
    229      -5.3640      1.00000
    230      -5.3609      1.00000
    231      -5.3132      1.00000
    232      -5.2658      1.00000
    233      -5.2532      1.00000
    234      -5.2471      1.00000
    235      -5.1586      1.00000
    236      -5.1545      1.00000
    237      -1.8850      0.00000
    238      -1.7443      0.00000
    239      -1.7321      0.00000
    240      -1.6965      0.00000
    241      -1.6656      0.00000
    242      -1.6177      0.00000
    243      -1.1188      0.00000
    244      -0.9845      0.00000
    245      -0.9570      0.00000
    246      -0.5120      0.00000
    247      -0.4111      0.00000
    248      -0.3339      0.00000
    249      -0.3110      0.00000
    250      -0.2818      0.00000
    251      -0.2147      0.00000
    252      -0.2078      0.00000
    253      -0.1380      0.00000
    254      -0.1078      0.00000
    255      -0.0811      0.00000
    256      -0.0370      0.00000
    257      -0.0211      0.00000
    258       0.0048      0.00000
    259       0.0791      0.00000
    260       0.1235      0.00000
    261       0.1809      0.00000
    262       0.2472      0.00000
    263       0.3192      0.00000
    264       0.4000      0.00000
    265       0.6643      0.00000
    266       0.7377      0.00000
    267       0.8322      0.00000
    268       0.9065      0.00000
    269       0.9309      0.00000
    270       1.0841      0.00000
    271       1.1753      0.00000
    272       1.2165      0.00000
    273       1.2757      0.00000
    274       1.3240      0.00000
    275       1.3741      0.00000
    276       1.5268      0.00000
    277       1.5605      0.00000
    278       1.6201      0.00000
    279       1.6298      0.00000
    280       1.7225      0.00000
    281       1.7536      0.00000
    282       1.7762      0.00000
    283       1.8044      0.00000
    284       1.8547      0.00000
    285       1.8745      0.00000
    286       1.9121      0.00000
    287       1.9257      0.00000
    288       1.9691      0.00000
    289       2.0266      0.00000
    290       2.0348      0.00000
    291       2.0622      0.00000
    292       2.0904      0.00000
    293       2.1372      0.00000
    294       2.2169      0.00000
    295       2.2369      0.00000
    296       2.3203      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
-18.503  13.816  -0.005   0.012   0.008   0.004   0.001  -0.006
 13.816   3.234   0.003   0.005  -0.005   0.001   0.006  -0.002
 -0.005   0.003 -34.505   0.031   0.009  12.015  -0.018  -0.005
  0.012   0.005   0.031 -34.531  -0.053  -0.018  12.027   0.032
  0.008  -0.005   0.009  -0.053 -34.515  -0.005   0.032  12.021
  0.004   0.001  12.015  -0.018  -0.005   3.856   0.008   0.001
  0.001   0.006  -0.018  12.027   0.032   0.008   3.852  -0.014
 -0.006  -0.002  -0.005   0.032  12.021   0.001  -0.014   3.854
  0.011  -0.003   0.009  -0.007  -0.004  -0.002   0.005  -0.000
  0.031  -0.008  -0.010  -0.008  -0.007   0.004   0.002   0.005
 -0.013   0.002   0.002   0.004  -0.003   0.000  -0.007  -0.000
 -0.053   0.014  -0.007   0.013  -0.002   0.005  -0.004  -0.001
 -0.006   0.002   0.006   0.004   0.009  -0.002  -0.003  -0.002
  0.012  -0.003   0.010  -0.008  -0.004  -0.002   0.006  -0.000
  0.036  -0.009  -0.012  -0.009  -0.008   0.005   0.003   0.006
 -0.015   0.002   0.002   0.005  -0.003   0.000  -0.008  -0.001
 -0.062   0.016  -0.008   0.015  -0.002   0.006  -0.004  -0.002
 -0.007   0.002   0.007   0.005   0.010  -0.002  -0.003  -0.002
 pseudopotential strength for first ion, spin component:           2
-18.786  13.315  -0.008   0.031   0.013   0.006  -0.016  -0.011
 13.315   3.253   0.004  -0.004  -0.007   0.000   0.009  -0.001
 -0.008   0.004 -33.368   0.072   0.004  11.322  -0.045  -0.003
  0.031  -0.004   0.072 -33.399  -0.124  -0.045  11.337   0.077
  0.013  -0.007   0.004  -0.124 -33.373  -0.003   0.077  11.324
  0.006   0.000  11.322  -0.045  -0.003   4.207   0.019  -0.000
 -0.016   0.009  -0.045  11.337   0.077   0.019   4.199  -0.033
 -0.011  -0.001  -0.003   0.077  11.324  -0.000  -0.033   4.207
  0.006  -0.002   0.012   0.002  -0.007  -0.004  -0.002   0.003
  0.078  -0.022   0.025  -0.012   0.002  -0.018   0.004  -0.002
 -0.017   0.003   0.001   0.000  -0.003  -0.000  -0.005   0.001
 -0.133   0.037   0.002   0.020   0.022  -0.002  -0.007  -0.016
 -0.003   0.001   0.007  -0.001   0.012  -0.002   0.001  -0.004
  0.007  -0.002   0.014   0.002  -0.008  -0.005  -0.002   0.003
  0.090  -0.025   0.029  -0.013   0.002  -0.020   0.005  -0.002
 -0.019   0.004   0.002   0.001  -0.003  -0.000  -0.006   0.000
 -0.155   0.042   0.002   0.023   0.026  -0.002  -0.009  -0.018
 -0.003   0.001   0.008  -0.001   0.014  -0.003   0.001  -0.005
 total augmentation occupancy for first ion, spin component:           1
  1.997  -0.045   0.000   0.001  -0.001   0.001   0.004  -0.001  -0.006   0.022   0.000  -0.038   0.003   0.004  -0.022   0.002
 -0.045   0.991   0.004   0.015  -0.007  -0.023  -0.043   0.040   0.127  -0.148  -0.176   0.254  -0.073  -0.093   0.143   0.218
  0.000   0.004   1.992   0.000  -0.000  -0.042   0.001  -0.003  -0.010   0.000  -0.011  -0.030   0.008   0.005  -0.003   0.006
  0.001   0.015   0.000   1.992  -0.000   0.001  -0.037  -0.002  -0.030  -0.007   0.040   0.012   0.017   0.016   0.004  -0.029
 -0.001  -0.007  -0.000  -0.000   1.993  -0.003  -0.002  -0.038   0.020  -0.030   0.020   0.035  -0.010  -0.011   0.018  -0.010
  0.001  -0.023  -0.042   0.001  -0.003   0.104  -0.004   0.013   0.103   0.257   0.150   0.405  -0.114  -0.070  -0.238  -0.112
  0.004  -0.043   0.001  -0.037  -0.002  -0.004   0.082   0.008   0.394   0.132  -0.252  -0.227  -0.223  -0.293  -0.095   0.199
 -0.001   0.040  -0.003  -0.002  -0.038   0.013   0.008   0.090  -0.231   0.405  -0.258  -0.202   0.099   0.175  -0.326   0.192
 -0.006   0.127  -0.010  -0.030   0.020   0.103   0.394  -0.231   7.224  -0.247  -0.635  -0.030  -2.597  -5.277   0.191   0.474
  0.022  -0.148   0.000  -0.007  -0.030   0.257   0.132   0.405  -0.247   5.764  -1.235  -0.169  -0.322   0.192  -4.177   0.945
  0.000  -0.176  -0.011   0.040   0.020   0.150  -0.252  -0.258  -0.635  -1.235   4.145   2.113   0.361   0.511   0.946  -2.834
 -0.038   0.254  -0.030   0.012   0.035   0.405  -0.227  -0.202  -0.030  -0.169   2.113   5.952  -0.253   0.104   0.131  -1.617
  0.003  -0.073   0.008   0.017  -0.010  -0.114  -0.223   0.099  -2.597  -0.322   0.361  -0.253   4.118   1.957   0.361  -0.269
  0.004  -0.093   0.005   0.016  -0.011  -0.070  -0.293   0.175  -5.277   0.192   0.511   0.104   1.957   4.094  -0.140  -0.293
 -0.022   0.143  -0.003   0.004   0.018  -0.238  -0.095  -0.326   0.191  -4.177   0.946   0.131   0.361  -0.140   3.443  -0.559
  0.002   0.218   0.006  -0.029  -0.010  -0.112   0.199   0.192   0.474   0.945  -2.834  -1.617  -0.269  -0.293  -0.559   2.413
  0.038  -0.244   0.018  -0.006  -0.023  -0.326   0.163   0.131   0.133   0.131  -1.619  -4.323   0.198  -0.221  -0.013   0.957
 -0.002   0.054  -0.006  -0.009   0.004   0.096   0.166  -0.066   1.957   0.332  -0.290   0.198  -2.936  -1.154  -0.390   0.167
 total augmentation occupancy for first ion, spin component:           2
 -0.001  -0.003   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.003  -0.007   0.006   0.011  -0.001  -0.002   0.008  -0.004
 -0.003   0.088   0.000  -0.002  -0.000  -0.003  -0.001   0.004  -0.002   0.012   0.026  -0.021   0.001   0.014   0.017   0.056
  0.000   0.000  -0.000   0.000   0.000  -0.002   0.000   0.000   0.000  -0.015   0.002  -0.000  -0.001   0.000   0.017  -0.001
 -0.000  -0.002   0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.003  -0.001  -0.006   0.000   0.001  -0.003  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.000  -0.004  -0.014   0.000   0.001   0.002   0.003
  0.000  -0.003  -0.002   0.000   0.000   0.011  -0.000   0.004  -0.005  -0.006  -0.002  -0.003  -0.005   0.006  -0.037   0.000
 -0.001  -0.001   0.000  -0.001  -0.000  -0.000   0.005   0.000  -0.003   0.001   0.003  -0.001   0.002   0.008   0.006   0.010
 -0.000   0.004   0.000  -0.000  -0.002   0.004   0.000   0.006   0.000  -0.003   0.003  -0.002  -0.005   0.000  -0.016   0.000
  0.003  -0.002   0.000  -0.000  -0.001  -0.005  -0.003   0.000  -0.166   0.012   0.001  -0.031   0.120   0.224   0.001  -0.028
 -0.007   0.012  -0.015   0.003  -0.000  -0.006   0.001  -0.003   0.012  -0.079   0.058   0.005  -0.017   0.003   0.190  -0.020
  0.006   0.026   0.002  -0.001  -0.004  -0.002   0.003   0.003   0.001   0.058  -0.012  -0.100  -0.001   0.016  -0.015   0.193
  0.011  -0.021  -0.000  -0.006  -0.014  -0.003  -0.001  -0.002  -0.031   0.005  -0.100  -0.084   0.012   0.029   0.000   0.035
 -0.001   0.001  -0.001   0.000   0.000  -0.005   0.002  -0.005   0.120  -0.017  -0.001   0.012  -0.023  -0.083   0.065   0.016
 -0.002   0.014   0.000   0.001   0.001   0.006   0.008   0.000   0.224   0.003   0.016   0.029  -0.083  -0.020   0.000   0.096
  0.008   0.017   0.017  -0.003   0.002  -0.037   0.006  -0.016   0.001   0.190  -0.015   0.000   0.065   0.000   0.166   0.163
 -0.004   0.056  -0.001  -0.000   0.003   0.000   0.010   0.000  -0.028  -0.020   0.193   0.035   0.016   0.096   0.163   0.199
 -0.013  -0.028   0.002   0.006   0.014  -0.016  -0.010  -0.019   0.063   0.000   0.026   0.190   0.003  -0.115   0.087  -0.278
  0.001  -0.008   0.001  -0.000   0.000   0.008  -0.005   0.006  -0.083   0.033  -0.009   0.004   0.124   0.387  -0.116  -0.055


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.197   6.163   3.083  11.443
    2        2.266   6.291   3.162  11.720
    3        0.426   0.462   9.896  10.783
    4        0.419   0.449   9.894  10.762
    5        0.425   0.462   9.896  10.783
    6        0.428   0.468   9.898  10.795
    7        0.429   0.468   9.898  10.795
    8        0.417   0.444   9.891  10.752
    9        0.643   0.047   0.000   0.690
   10        0.642   0.047   0.000   0.689
   11        0.641   0.047   0.000   0.688
   12        0.641   0.047   0.000   0.688
   13        0.641   0.047   0.000   0.689
   14        0.641   0.047   0.000   0.688
   15        0.643   0.047   0.000   0.690
   16        0.642   0.047   0.000   0.689
   17        0.642   0.047   0.000   0.689
   18        0.643   0.047   0.000   0.689
   19        0.641   0.047   0.000   0.689
   20        0.642   0.047   0.000   0.689
   21        0.641   0.047   0.000   0.688
   22        0.642   0.047   0.000   0.689
   23        0.641   0.047   0.000   0.689
   24        0.641   0.047   0.000   0.688
   25        0.641   0.047   0.000   0.689
   26        0.641   0.047   0.000   0.688
   27        0.642   0.047   0.000   0.688
   28        0.642   0.047   0.000   0.689
   29        0.642   0.047   0.000   0.689
   30        0.641   0.047   0.000   0.688
   31        0.641   0.047   0.000   0.689
   32        0.641   0.047   0.000   0.688
   33        0.870   1.769   0.000   2.639
   34        0.869   1.764   0.000   2.633
   35        0.871   1.768   0.000   2.639
   36        0.871   1.766   0.000   2.637
   37        0.871   1.767   0.000   2.638
   38        0.871   1.768   0.000   2.640
   39        0.870   1.769   0.000   2.639
   40        0.869   1.764   0.000   2.633
   41        0.870   1.766   0.000   2.636
   42        0.870   1.768   0.000   2.638
   43        0.872   1.771   0.000   2.642
   44        0.872   1.771   0.000   2.643
   45        0.870   1.764   0.000   2.634
   46        0.871   1.767   0.000   2.638
   47        0.871   1.767   0.000   2.639
   48        0.871   1.767   0.000   2.638
   49        0.872   1.771   0.000   2.643
   50        0.872   1.771   0.000   2.643
   51        0.870   1.767   0.000   2.637
   52        0.871   1.767   0.000   2.638
   53        0.871   1.767   0.000   2.638
   54        0.870   1.764   0.000   2.635
   55        0.871   1.768   0.000   2.639
   56        0.871   1.767   0.000   2.638
   57        0.857   1.685   0.000   2.542
   58        0.863   1.770   0.000   2.634
   59        0.862   1.688   0.000   2.550
   60        0.865   1.767   0.000   2.632
   61        0.862   1.688   0.000   2.550
   62        0.865   1.767   0.000   2.632
   63        0.857   1.685   0.000   2.542
   64        0.863   1.770   0.000   2.634
   65        0.856   1.688   0.000   2.543
   66        0.864   1.770   0.000   2.633
   67        0.863   1.693   0.000   2.556
   68        0.867   1.773   0.000   2.640
   69        0.862   1.684   0.000   2.546
   70        0.864   1.767   0.000   2.631
   71        0.862   1.689   0.000   2.551
   72        0.865   1.766   0.000   2.632
   73        0.863   1.694   0.000   2.557
   74        0.868   1.773   0.000   2.641
   75        0.858   1.682   0.000   2.539
   76        0.864   1.768   0.000   2.632
   77        0.862   1.684   0.000   2.546
   78        0.864   1.767   0.000   2.631
   79        0.862   1.689   0.000   2.551
   80        0.866   1.766   0.000   2.632
   81        1.549   3.465   0.000   5.014
   82        1.551   3.469   0.000   5.020
   83        1.565   3.574   0.000   5.139
   84        1.567   3.568   0.000   5.135
   85        1.567   3.571   0.000   5.138
   86        1.567   3.574   0.000   5.141
   87        1.567   3.574   0.000   5.141
   88        1.567   3.571   0.000   5.137
   89        1.565   3.574   0.000   5.139
   90        1.567   3.568   0.000   5.135
   91        1.565   3.575   0.000   5.140
   92        1.566   3.574   0.000   5.140
   93        1.566   3.578   0.000   5.144
   94        1.566   3.578   0.000   5.144
   95        1.570   3.565   0.000   5.135
   96        1.570   3.568   0.000   5.137
   97        1.568   3.576   0.000   5.144
   98        1.567   3.567   0.000   5.134
   99        1.566   3.579   0.000   5.145
  100        1.566   3.579   0.000   5.145
  101        1.567   3.578   0.000   5.146
  102        1.564   3.583   0.000   5.146
  103        1.570   3.568   0.000   5.137
  104        1.570   3.565   0.000   5.135
  105        1.568   3.576   0.000   5.144
  106        1.567   3.567   0.000   5.134
  107        1.609   3.354   0.000   4.963
--------------------------------------------------
tot        106.328 196.267  65.619 368.214
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.018   0.017   2.184   2.219
    2        0.005   0.004   0.978   0.987
    3        0.002   0.002   0.002   0.005
    4        0.001   0.000   0.002   0.003
    5        0.002   0.002   0.002   0.005
    6        0.001   0.001   0.001   0.003
    7        0.001   0.001   0.001   0.003
    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        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.001   0.009   0.000   0.010
   34        0.001   0.011   0.000   0.012
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.001   0.009   0.000   0.010
   40        0.001   0.011   0.000   0.012
   41        0.001   0.011   0.000   0.011
   42        0.001   0.010   0.000   0.010
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.004   0.000  -0.004
   46       -0.000  -0.002   0.000  -0.002
   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  -0.000   0.000  -0.000
   51       -0.000  -0.002   0.000  -0.002
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.002   0.000  -0.002
   54       -0.000  -0.004   0.000  -0.004
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.005   0.046   0.000   0.050
   58       -0.001  -0.003   0.000  -0.004
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.005   0.046   0.000   0.050
   64       -0.001  -0.003   0.000  -0.004
   65        0.005   0.049   0.000   0.054
   66       -0.001  -0.002   0.000  -0.003
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.001   0.006   0.000   0.007
   70        0.001   0.014   0.000   0.015
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.001   0.014   0.000   0.015
   76        0.001   0.013   0.000   0.014
   77        0.001   0.006   0.000   0.007
   78        0.001   0.014   0.000   0.015
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.001   0.006   0.000   0.005
   82       -0.000   0.003   0.000   0.003
   83        0.000  -0.021   0.000  -0.021
   84        0.001   0.026   0.000   0.027
   85        0.000   0.000   0.000   0.001
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.001
   89        0.000  -0.021   0.000  -0.021
   90        0.001   0.026   0.000   0.027
   91        0.000   0.025   0.000   0.025
   92       -0.002  -0.032   0.000  -0.033
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.001   0.007   0.000   0.008
   96        0.000   0.007   0.000   0.007
   97        0.000   0.001   0.000   0.001
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.001  -0.007   0.000  -0.008
  102        0.000   0.011   0.000   0.011
  103        0.000   0.007   0.000   0.007
  104        0.001   0.007   0.000   0.008
  105        0.000   0.001   0.000   0.001
  106        0.000   0.000   0.000   0.000
  107       -0.001  -0.093   0.000  -0.094
--------------------------------------------------
tot          0.045   0.235   3.170   3.450
 
    FORLOC:  cpu time    0.0996: real time    0.0998
    FORNL :  cpu time   11.9806: real time   12.0079
    STRESS:  cpu time   18.2854: real time   18.3261
    FORCOR:  cpu time    0.5494: real time    0.5507
    OFIELD:  cpu time    0.0023: real time    0.0023

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

         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)   -5.58117

 E6    (eV) :    -3.7780
 E8    (eV) :    -1.8032
 % E8        : 32.31
    FORVDW:  cpu time    0.6300: real time    0.6387

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   286.11584   286.11584   286.11584
  Ewald   11241.10660 11226.56964 11388.36287    -8.41869  -323.67824   547.06841
  Hartree 21017.64700 21140.27757 20860.96121   110.35637  -170.90948   286.87993
  E(xc)   -2183.75241 -2184.48860 -2181.54765    -0.63561    -0.82885     1.41388
  Local  -37320.68305-37447.59382-37280.52964  -118.27168   474.82438  -800.17975
  n-local -1162.62221 -1159.44733 -1161.61256     2.75127     3.01208    -5.17803
  augment   548.48721   548.71550   543.12893     0.20539     1.01010    -1.72247
  Kinetic  7572.90551  7586.24668  7540.98978    11.53335    15.99463   -27.27492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.17944    -3.19710    -3.20199    -0.01600     0.00382    -0.00660
  -------------------------------------------------------------------------------------
  Total      -3.97496    -6.80162    -7.33323    -2.49559    -0.57156     1.00044
  in kB      -1.44516    -2.47284    -2.66611    -0.90731    -0.20780     0.36373
  external pressure =       -2.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4406.84
      direct lattice vectors                 reciprocal lattice vectors
    18.351000000  0.000000000  0.000000000     0.054492943 -0.031699100 -0.022478749
     9.279513328 15.952124480  0.000000000     0.000000000  0.062687575 -0.021974419
     9.279518728  5.276975263 15.053903691     0.000000000  0.000000000  0.066427953

  length of vectors
    18.351000000 18.454800000 18.454700000     0.066929873  0.066427458  0.066427953


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.691E+03 -.402E+03 -.339E+03   -.688E+03 0.400E+03 0.335E+03   -.263E+01 0.153E+01 0.412E+01
   -.629E+03 0.366E+03 0.249E+03   0.628E+03 -.365E+03 -.248E+03   0.185E+01 -.108E+01 -.100E+01
   0.632E+01 0.663E+03 -.216E+03   -.648E+01 -.662E+03 0.216E+03   0.155E+00 -.877E+00 -.398E+00
   -.237E+02 0.143E+02 0.697E+03   0.232E+02 -.140E+02 -.696E+03   0.500E+00 -.298E+00 -.798E+00
   -.573E+03 -.332E+03 -.216E+03   0.572E+03 0.332E+03 0.217E+03   0.836E+00 0.289E+00 -.397E+00
   0.805E+02 -.707E+03 0.230E+03   -.794E+02 0.706E+03 -.231E+03   -.110E+01 0.353E+00 0.681E+00
   0.653E+03 0.280E+03 0.230E+03   -.653E+03 -.281E+03 -.231E+03   -.847E+00 0.781E+00 0.692E+00
   0.157E+02 -.885E+01 -.751E+03   -.150E+02 0.846E+01 0.751E+03   -.672E+00 0.391E+00 0.343E+00
   0.502E+02 -.770E+02 0.988E+01   -.508E+02 0.823E+02 -.124E+02   0.634E+00 -.526E+01 0.250E+01
   -.507E+02 0.780E+02 -.567E+01   0.553E+02 -.813E+02 0.415E+01   -.468E+01 0.324E+01 0.153E+01
   0.456E+02 0.268E+02 0.747E+02   -.503E+02 -.296E+02 -.771E+02   0.467E+01 0.273E+01 0.235E+01
   -.473E+02 -.265E+02 -.749E+02   0.477E+02 0.267E+02 0.808E+02   -.339E+00 -.172E+00 -.589E+01
   -.258E+00 0.542E+02 -.749E+02   0.272E+00 -.546E+02 0.809E+02   -.146E-01 0.379E+00 -.590E+01
   -.818E+00 -.529E+02 0.747E+02   0.881E+00 0.583E+02 -.771E+02   -.652E-01 -.541E+01 0.236E+01
   0.918E+02 -.540E+01 0.961E+01   -.967E+02 0.335E+01 -.121E+02   0.489E+01 0.206E+01 0.248E+01
   -.929E+02 0.515E+01 -.526E+01   0.981E+02 -.760E+01 0.372E+01   -.513E+01 0.245E+01 0.155E+01
   -.480E+02 0.279E+02 0.733E+02   0.527E+02 -.307E+02 -.754E+02   -.478E+01 0.278E+01 0.205E+01
   0.480E+02 -.280E+02 -.751E+02   -.487E+02 0.284E+02 0.809E+02   0.679E+00 -.395E+00 -.581E+01
   0.450E+02 0.807E+02 -.186E+00   -.497E+02 -.838E+02 -.165E+01   0.469E+01 0.308E+01 0.184E+01
   -.479E+02 -.790E+02 -.261E+00   0.483E+02 0.846E+02 -.157E+01   -.357E+00 -.560E+01 0.183E+01
   -.585E+02 0.702E+02 -.105E+02   0.591E+02 -.755E+02 0.130E+02   -.552E+00 0.532E+01 -.245E+01
   0.460E+02 -.844E+02 0.576E+01   -.508E+02 0.876E+02 -.436E+01   0.479E+01 -.315E+01 -.139E+01
   0.494E+02 0.272E+02 0.723E+02   -.498E+02 -.273E+02 -.782E+02   0.357E+00 0.133E+00 0.590E+01
   -.461E+02 -.267E+02 -.767E+02   0.508E+02 0.294E+02 0.791E+02   -.468E+01 -.269E+01 -.235E+01
   -.443E+02 -.814E+02 0.306E+00   0.490E+02 0.845E+02 0.153E+01   -.470E+01 -.308E+01 -.184E+01
   0.488E+02 0.788E+02 0.332E+00   -.491E+02 -.844E+02 0.150E+01   0.352E+00 0.560E+01 -.183E+01
   -.512E+02 0.297E+02 0.738E+02   0.518E+02 -.301E+02 -.796E+02   -.631E+00 0.366E+00 0.583E+01
   0.438E+02 -.255E+02 -.773E+02   -.486E+02 0.283E+02 0.793E+02   0.479E+01 -.279E+01 -.205E+01
   0.961E+02 0.193E+01 0.543E+01   -.101E+03 0.671E+00 -.402E+01   0.511E+01 -.260E+01 -.141E+01
   -.900E+02 0.158E+02 -.102E+02   0.949E+02 -.137E+02 0.126E+02   -.490E+01 -.216E+01 -.243E+01
   0.799E+00 -.564E+02 0.723E+02   -.860E+00 0.568E+02 -.782E+02   0.597E-01 -.374E+00 0.590E+01
   0.541E+00 0.533E+02 -.767E+02   -.571E+00 -.587E+02 0.791E+02   0.299E-01 0.540E+01 -.235E+01
   0.115E+03 -.169E+03 0.939E+01   -.116E+03 0.170E+03 -.993E+01   0.554E+00 -.150E+01 0.530E+00
   -.107E+03 0.169E+03 -.264E+02   0.108E+03 -.170E+03 0.262E+02   -.140E+01 0.131E+01 0.216E+00
   0.883E+02 0.519E+02 0.171E+03   -.897E+02 -.528E+02 -.172E+03   0.139E+01 0.833E+00 0.108E+01
   -.116E+03 -.653E+02 -.156E+03   0.117E+03 0.655E+02 0.158E+03   -.382E+00 -.237E+00 -.192E+01
   -.586E+00 0.133E+03 -.156E+03   0.566E+00 -.134E+03 0.158E+03   0.184E-01 0.451E+00 -.192E+01
   -.149E+01 -.102E+03 0.171E+03   0.153E+01 0.104E+03 -.172E+03   -.414E-01 -.162E+01 0.108E+01
   0.204E+03 -.162E+02 0.879E+01   -.205E+03 0.159E+02 -.933E+01   0.158E+01 0.263E+00 0.529E+00
   -.200E+03 0.855E+01 -.256E+02   0.202E+03 -.913E+01 0.254E+02   -.183E+01 0.563E+00 0.213E+00
   -.948E+02 0.552E+02 0.168E+03   0.963E+02 -.560E+02 -.169E+03   -.143E+01 0.836E+00 0.101E+01
   0.113E+03 -.662E+02 -.157E+03   -.114E+03 0.665E+02 0.159E+03   0.549E+00 -.325E+00 -.163E+01
   0.873E+02 0.184E+03 -.112E+02   -.887E+02 -.186E+03 0.108E+02   0.145E+01 0.130E+01 0.427E+00
   -.117E+03 -.167E+03 -.114E+02   0.117E+03 0.169E+03 0.109E+02   -.412E+00 -.190E+01 0.425E+00
   -.150E+03 0.138E+03 -.161E+02   0.151E+03 -.140E+03 0.168E+02   -.501E+00 0.167E+01 -.715E+00
   0.785E+02 -.199E+03 0.217E+02   -.801E+02 0.200E+03 -.216E+02   0.159E+01 -.103E+01 -.165E+00
   0.121E+03 0.670E+02 0.143E+03   -.121E+03 -.672E+02 -.145E+03   0.406E+00 0.169E+00 0.195E+01
   -.879E+02 -.507E+02 -.183E+03   0.894E+02 0.515E+02 0.184E+03   -.141E+01 -.751E+00 -.107E+01
   -.838E+02 -.187E+03 0.108E+02   0.852E+02 0.188E+03 -.103E+02   -.147E+01 -.130E+01 -.444E+00
   0.121E+03 0.165E+03 0.108E+02   -.121E+03 -.167E+03 -.104E+02   0.401E+00 0.191E+01 -.445E+00
   -.129E+03 0.750E+02 0.148E+03   0.130E+03 -.753E+02 -.149E+03   -.476E+00 0.275E+00 0.174E+01
   0.785E+02 -.458E+02 -.180E+03   -.800E+02 0.467E+02 0.181E+03   0.150E+01 -.871E+00 -.889E+00
   0.211E+03 0.304E+02 0.211E+02   -.213E+03 -.295E+02 -.209E+02   0.168E+01 -.864E+00 -.166E+00
   -.194E+03 0.615E+02 -.152E+02   0.196E+03 -.611E+02 0.159E+02   -.170E+01 -.398E+00 -.707E+00
   0.145E+01 -.138E+03 0.143E+03   -.151E+01 0.138E+03 -.145E+03   0.542E-01 -.437E+00 0.196E+01
   0.983E+00 0.102E+03 -.183E+03   -.939E+00 -.103E+03 0.184E+03   -.460E-01 0.160E+01 -.107E+01
   0.195E+03 0.109E+03 -.150E+03   -.199E+03 -.111E+03 0.154E+03   0.413E+01 0.241E+01 -.396E+01
   0.572E+02 0.322E+02 -.503E+02   -.579E+02 -.326E+02 0.511E+02   0.687E+00 0.396E+00 -.816E+00
   -.195E+03 -.108E+03 0.158E+03   0.199E+03 0.111E+03 -.162E+03   -.404E+01 -.232E+01 0.336E+01
   -.632E+02 -.341E+02 0.484E+02   0.638E+02 0.345E+02 -.489E+02   -.618E+00 -.359E+00 0.507E+00
   -.189E+01 0.223E+03 0.158E+03   0.187E+01 -.227E+03 -.162E+03   0.192E-01 0.466E+01 0.336E+01
   -.152E+01 0.718E+02 0.483E+02   0.151E+01 -.725E+02 -.488E+02   0.567E-02 0.716E+00 0.506E+00
   0.126E+01 -.224E+03 -.149E+03   -.120E+01 0.228E+03 0.153E+03   -.643E-01 -.478E+01 -.396E+01
   0.139E+00 -.659E+02 -.502E+02   -.134E+00 0.667E+02 0.510E+02   -.657E-02 -.794E+00 -.815E+00
   0.191E+03 -.111E+03 0.157E+03   -.195E+03 0.114E+03 -.161E+03   0.416E+01 -.242E+01 0.404E+01
   0.624E+02 -.364E+02 0.480E+02   -.632E+02 0.369E+02 -.488E+02   0.800E+00 -.465E+00 0.707E+00
   -.194E+03 0.113E+03 -.151E+03   0.198E+03 -.115E+03 0.154E+03   -.396E+01 0.231E+01 -.349E+01
   -.654E+02 0.381E+02 -.507E+02   0.659E+02 -.384E+02 0.512E+02   -.601E+00 0.350E+00 -.512E+00
   -.233E+03 -.168E+03 0.117E+03   0.238E+03 0.169E+03 -.120E+03   -.437E+01 -.142E+01 0.329E+01
   -.960E+02 -.694E+02 0.316E+02   0.966E+02 0.696E+02 -.320E+02   -.600E+00 -.230E+00 0.372E+00
   0.198E+03 0.105E+03 -.180E+03   -.201E+03 -.107E+03 0.183E+03   0.386E+01 0.240E+01 -.346E+01
   0.645E+02 0.343E+02 -.645E+02   -.650E+02 -.346E+02 0.650E+02   0.590E+00 0.358E+00 -.518E+00
   0.204E+03 -.118E+03 0.153E+03   -.208E+03 0.121E+03 -.156E+03   0.403E+01 -.234E+01 0.335E+01
   0.707E+02 -.409E+02 0.504E+02   -.713E+02 0.413E+02 -.509E+02   0.592E+00 -.341E+00 0.487E+00
   -.211E+03 0.123E+03 -.167E+03   0.215E+03 -.125E+03 0.170E+03   -.429E+01 0.249E+01 -.352E+01
   -.791E+02 0.459E+02 -.572E+02   0.797E+02 -.462E+02 0.577E+02   -.613E+00 0.354E+00 -.491E+00
   0.305E+02 0.286E+03 0.117E+03   -.296E+02 -.290E+03 -.121E+03   -.919E+00 0.450E+01 0.329E+01
   0.127E+02 0.118E+03 0.316E+02   -.126E+02 -.118E+03 -.320E+02   -.959E-01 0.636E+00 0.368E+00
   0.719E+01 -.223E+03 -.180E+03   -.702E+01 0.228E+03 0.183E+03   -.174E+00 -.454E+01 -.346E+01
   0.245E+01 -.729E+02 -.647E+02   -.243E+01 0.736E+02 0.652E+02   -.179E-01 -.691E+00 -.522E+00
   0.820E+00 -.346E+00 -.214E+02   -.711E+00 0.291E+00 0.221E+02   -.102E+00 0.566E-01 -.758E+00
   0.333E+02 -.192E+02 0.960E+01   -.336E+02 0.194E+02 -.959E+01   0.225E+00 -.124E+00 -.148E-01
   0.477E+03 -.432E+02 -.123E+03   -.494E+03 0.734E+02 0.109E+03   0.168E+02 -.302E+02 0.143E+02
   0.843E+02 0.441E+03 -.251E+03   -.574E+02 -.474E+03 0.252E+03   -.269E+02 0.322E+02 -.140E+01
   -.121E+03 -.449E+02 0.481E+03   0.970E+02 0.290E+02 -.511E+03   0.244E+02 0.159E+02 0.297E+02
   -.430E+03 -.257E+03 -.383E+02   0.445E+03 0.267E+03 0.754E+02   -.157E+02 -.105E+02 -.371E+02
   0.126E+02 0.500E+03 -.385E+02   -.141E+02 -.519E+03 0.756E+02   0.150E+01 0.188E+02 -.371E+02
   -.219E+02 0.128E+03 0.481E+03   0.238E+02 -.987E+02 -.511E+03   -.188E+01 -.290E+02 0.297E+02
   0.273E+03 -.393E+03 -.123E+03   -.307E+03 0.393E+03 0.109E+03   0.345E+02 0.389E+00 0.142E+02
   -.343E+03 -.292E+03 -.250E+03   0.384E+03 0.285E+03 0.251E+03   -.413E+02 0.738E+01 -.134E+01
   0.100E+03 -.581E+02 0.482E+03   -.746E+02 0.431E+02 -.510E+03   -.256E+02 0.149E+02 0.284E+02
   0.448E+03 -.261E+03 -.591E+01   -.463E+03 0.270E+03 0.388E+02   0.156E+02 -.909E+01 -.329E+02
   -.125E+03 0.437E+03 -.201E+03   0.101E+03 -.470E+03 0.197E+03   0.244E+02 0.331E+02 0.434E+01
   -.441E+03 -.107E+03 -.202E+03   0.457E+03 0.145E+03 0.198E+03   -.167E+02 -.376E+02 0.422E+01
   -.536E+03 -.822E+02 -.838E+02   0.553E+03 0.531E+02 0.110E+03   -.170E+02 0.292E+02 -.258E+02
   -.602E+02 -.475E+03 0.308E+03   0.312E+02 0.504E+03 -.319E+03   0.289E+02 -.284E+02 0.116E+02
   0.471E+03 0.204E+03 0.118E+02   -.489E+03 -.210E+03 -.487E+02   0.184E+02 0.629E+01 0.369E+02
   0.978E+02 0.709E+02 -.512E+03   -.708E+02 -.583E+02 0.541E+03   -.270E+02 -.126E+02 -.292E+02
   0.137E+03 -.449E+03 0.212E+03   -.112E+03 0.483E+03 -.208E+03   -.246E+02 -.332E+02 -.384E+01
   0.459E+03 0.103E+03 0.211E+03   -.476E+03 -.141E+03 -.207E+03   0.167E+02 0.377E+02 -.394E+01
   -.477E+03 0.278E+03 0.222E+02   0.492E+03 -.286E+03 -.584E+02   -.149E+02 0.863E+01 0.362E+02
   -.129E+03 0.760E+02 -.492E+03   0.105E+03 -.621E+02 0.520E+03   0.240E+02 -.139E+02 -.288E+02
   0.382E+03 0.287E+03 0.308E+03   -.421E+03 -.276E+03 -.320E+03   0.389E+02 -.111E+02 0.116E+02
   -.195E+03 0.506E+03 -.828E+02   0.228E+03 -.507E+03 0.109E+03   -.338E+02 0.338E+00 -.257E+02
   0.578E+02 -.510E+03 0.117E+02   -.615E+02 0.529E+03 -.485E+02   0.376E+01 -.191E+02 0.369E+02
   -.133E+02 -.120E+03 -.512E+03   0.158E+02 0.901E+02 0.542E+03   -.245E+01 0.297E+02 -.292E+02
   -.239E+03 0.139E+03 0.789E+03   0.242E+03 -.140E+03 -.817E+03   -.235E+01 0.135E+01 0.272E+02
 -----------------------------------------------------------------------------------------------
   0.512E+01 -.295E+01 -.298E+02   -.171E-12 -.682E-12 0.227E-12   -.512E+01 0.295E+01 0.298E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.50789      6.30983      4.39783         0.002617     -0.004559      0.013214
     29.33215     14.96628     10.30027        -0.005411     -0.002391     -0.017844
      9.17074      3.44905      4.38911        -0.004319     -0.006684      0.004246
      9.23052      5.30656      1.80418         0.003559     -0.003110     -0.003113
     10.81639      6.27598      4.38912         0.000280      0.003356      0.000028
     27.66937     17.80500     10.55705        -0.002101      0.004028      0.000618
     26.04155     15.00430     10.55680        -0.000093     -0.001356      0.000816
     27.74804     15.88491     13.07554         0.000689      0.000570      0.000104
     22.77490      5.00105      6.69381        -0.009619      0.000558     -0.002708
     15.96387     17.31657      7.12531         0.004630      0.006326      0.003409
     21.17525     12.12185     13.98963        -0.001126      0.002819      0.003406
     14.04080      8.07705      2.44962         0.000622      0.001950     -0.000045
     18.47581     15.70714      2.45073        -0.000596     -0.001548      0.002030
     18.48936      7.50549     13.99062        -0.002594      0.001858      0.004332
     25.47364      9.63397      6.69616        -0.003691      0.007870     -0.001424
     11.40310      9.47731      7.11380        -0.005295     -0.006443      0.007385
     15.97365     12.06095     13.93733         0.000617     -0.000143     -0.001954
     22.73747      8.12804      2.25984         0.010123     -0.004717     -0.006802
     21.08877     17.27177      6.76471         0.001144     -0.001711     -0.002845
     13.96861      5.03379      6.76618         0.000686     -0.000073     -0.003666
     14.28031     16.46295      8.76770         0.008977      0.008907      0.010955
     21.08367      4.13443      8.30974        -0.000167     -0.004830      0.001462
     22.93570     13.17196     12.54998         0.000412      0.001453      0.004295
     15.81147      9.11200      1.00901        -0.000958     -0.000918     -0.000772
     15.72086      4.01418      8.25162        -0.001029     -0.001229     -0.003292
     22.84105     16.25255      8.25062         0.001822      0.003668     -0.003095
     14.27958     13.04735     12.38465         0.003974     -0.003374      0.000945
     21.05167      9.10879      0.70787         0.001283     -0.001801     -0.005765
     25.39155     11.53200      8.31293         0.003443      0.002742      0.000545
     11.31351     11.36237      8.75672        -0.003434     -0.011371      0.011150
     18.44552      5.45605     12.55128        -0.001169      0.000171      0.002209
     18.45089     13.65621      1.01017         0.000062      0.001702     -0.000754
     22.89867      4.02049      7.15191        -0.000816      0.008598     -0.005138
     15.10277     17.92382      7.40130         0.009119      0.006356      0.006306
     22.03379     12.62243     14.43578        -0.008632     -0.005409      0.004140
     13.96661      8.03952      1.36358        -0.006756     -0.003036      0.009684
     18.47243     15.79008      1.36474        -0.002100      0.010026      0.011704
     18.47790      6.51189     14.43699         0.000641      0.013223      0.001252
     26.38778     10.01301      7.15163        -0.005805     -0.001256     -0.002455
     10.44928      9.92285      7.39373         0.001861     -0.012999     -0.000074
     15.09525     12.57239     14.32815         0.014397     -0.006888      0.004195
     22.87017      8.05080      1.18108         0.005935     -0.006076      0.005203
     21.94961     17.85035      7.09659        -0.007126      0.006144     -0.013018
     13.89144      3.99922      7.09729        -0.006940      0.004440     -0.012883
     14.16816     17.44991      8.31908        -0.004230      0.001875      0.009748
     21.96064      3.54062      8.05635        -0.008269      0.002853      0.012792
     23.01275     13.20439     13.63592         0.007769      0.007654     -0.005868
     14.95012      8.61578      0.56299         0.008981      0.007498     -0.006553
     14.85987      3.43588      7.91944         0.008019     -0.001911      0.005396
     22.91798     17.28711      7.91897         0.005736     -0.008238      0.005441
     14.15291     13.12089     13.46453        -0.010791      0.005878     -0.022410
     21.92974      8.59754      0.31645        -0.002141      0.003086     -0.005248
     26.34155     11.06555      8.05638        -0.005272      0.004762      0.012351
     10.39955     10.96966      8.31132         0.000470      0.000879      0.013080
     18.45518      5.37336     13.63717        -0.003256     -0.011359     -0.003887
     18.45705     14.65031      0.56427        -0.001334     -0.011896     -0.005792
      6.65640      3.73131      5.81621        -0.002542      0.003667     -0.001483
      5.66540      3.23937      6.80404         0.004473      0.003558      0.005288
     11.79929      6.78670      1.64603         0.000516      0.001067      0.002432
     12.85998      7.40018      0.78047         0.003989      0.000723      0.002124
      9.21198      2.34130      1.64698        -0.001502      0.000702      0.001612
      9.20273      1.11594      0.78158         0.000495     -0.002033      0.003375
      9.33076      8.32518      5.81303        -0.000307      0.000236     -0.001705
      9.26873      9.43024      6.80026        -0.003514     -0.001843      0.007024
      6.67115      6.79748      1.57137         0.006355     -0.003752      0.003772
      5.65285      7.39054      0.67163        -0.003495      0.001662     -0.005852
     11.76048      3.83307      5.78401         0.002649      0.000013     -0.005936
     12.79493      3.23132      6.67789        -0.006242      0.002977     -0.006605
     30.32077     17.70170      9.54730        -0.003137      0.003477      0.002060
     31.39648     18.22575      8.65180        -0.002971      0.001550      0.000946
     25.16129     14.47247     13.33955         0.004881      0.003622     -0.006212
     24.11885     13.84547     14.21863         0.003740      0.003681     -0.003362
     25.07092     17.44145      9.19622        -0.002517     -0.003149      0.001681
     24.01914     18.05234      8.33028         0.003718      0.000989      0.000380
     30.34295     14.37679     13.07246         0.009346     -0.005001     -0.000190
     31.37249     13.77905     13.97423        -0.000302     -0.000621      0.000896
     27.44504     12.75301      9.54412        -0.009696      0.002912     -0.001390
     27.52085     11.55880      8.64830        -0.005496      0.004806      0.000936
     27.69348     18.83162     13.34061         0.000650     -0.010850     -0.004728
     27.72319     20.04727     14.22004        -0.000286     -0.007494     -0.008499
      9.13146      5.36378      3.81039         0.007494      0.000914     -0.005192
     27.78065     15.86709     11.04976        -0.013717      0.006746     -0.000320
      6.44463      4.87313      5.23698        -0.001054     -0.008160     -0.008327
      7.68425      3.00301      5.58122         0.009117     -0.001627     -0.001420
     10.83190      6.18965      1.06155         0.004816      0.002454      0.003841
     11.94157      6.90867      2.90923        -0.001886      0.001303      0.002299
      9.17307      2.15730      2.91007        -0.001881      0.002991      0.003723
      9.25600      3.47734      1.06253        -0.000573     -0.006735      0.005993
      8.23321      7.94381      5.23532         0.003023      0.005284     -0.008644
     10.47208      7.79218      5.57701         0.001427     -0.004884      0.001123
      7.67487      6.21241      1.03437         0.002687     -0.002117     -0.004050
      6.49519      6.90035      2.85256         0.001372     -0.001020      0.000294
     10.78924      3.08184      5.43519        -0.000964      0.003964     -0.003437
     11.93201      5.04966      5.43768        -0.003026     -0.002287     -0.002712
     30.53072     16.67735     10.28964        -0.004166      0.010464      0.005154
     29.20515     18.33139      9.48988        -0.007579      0.002135     -0.004813
     24.93896     14.44472     12.08420         0.000923      0.006028      0.003348
     26.18842     14.99021     13.89922         0.003312     -0.000889     -0.003493
     26.05048     18.18782      9.53012         0.001724     -0.004728      0.005629
     24.90616     16.22163      9.53258         0.003525      0.003886      0.003752
     30.49884     14.28686     11.79948         0.001706      0.000206      0.000393
     29.35658     14.94862     13.65375         0.003033     -0.000435     -0.002348
     26.34605     13.41158      9.48712        -0.001286     -0.002630     -0.006363
     28.43965     13.07679     10.28579        -0.011401     -0.000223      0.006795
     27.60580     19.03901     12.08547        -0.004665     -0.007109      0.000589
     27.75346     17.68273     13.89995         0.002252     -0.003861     -0.006637
     29.45751     14.89444      8.70404         0.014182     -0.006498     -0.006773
 -----------------------------------------------------------------------------------
    total drift:                               -0.002145     -0.000947      0.000526


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -749.26750047 eV

  energy  without entropy=     -749.26750047  energy(sigma->0) =     -749.26750047
 


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


    POTLOK:  cpu time    0.4878: real time    0.4887


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


 stress matrix after NEB project (eV)
     -3.97496     -2.49559      1.00044
     -2.49559     -6.80162     -0.57156
      1.00044     -0.57156     -7.33323
  FORCES: max atom, RMS     0.025557    0.009474
  FORCE total and by dimension    0.097997    0.022410
  Stress total and by dimension   11.443319    7.333226
 writing wavefunctions
     LOOP+:  cpu time  171.3379: real time  178.0465
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        2.197   6.163   3.083  11.443
    2        2.266   6.291   3.162  11.720
    3        0.426   0.462   9.896  10.783
    4        0.419   0.449   9.894  10.762
    5        0.425   0.462   9.896  10.783
    6        0.428   0.468   9.898  10.795
    7        0.429   0.468   9.898  10.795
    8        0.417   0.444   9.891  10.752
    9        0.643   0.047   0.000   0.690
   10        0.642   0.047   0.000   0.689
   11        0.641   0.047   0.000   0.688
   12        0.641   0.047   0.000   0.688
   13        0.641   0.047   0.000   0.689
   14        0.641   0.047   0.000   0.688
   15        0.643   0.047   0.000   0.690
   16        0.642   0.047   0.000   0.689
   17        0.642   0.047   0.000   0.689
   18        0.643   0.047   0.000   0.689
   19        0.641   0.047   0.000   0.689
   20        0.642   0.047   0.000   0.689
   21        0.641   0.047   0.000   0.688
   22        0.642   0.047   0.000   0.689
   23        0.641   0.047   0.000   0.689
   24        0.641   0.047   0.000   0.688
   25        0.641   0.047   0.000   0.689
   26        0.641   0.047   0.000   0.688
   27        0.642   0.047   0.000   0.688
   28        0.642   0.047   0.000   0.689
   29        0.642   0.047   0.000   0.689
   30        0.641   0.047   0.000   0.688
   31        0.641   0.047   0.000   0.689
   32        0.641   0.047   0.000   0.688
   33        0.870   1.769   0.000   2.639
   34        0.869   1.764   0.000   2.633
   35        0.871   1.768   0.000   2.639
   36        0.871   1.766   0.000   2.637
   37        0.871   1.767   0.000   2.638
   38        0.871   1.768   0.000   2.640
   39        0.870   1.769   0.000   2.639
   40        0.869   1.764   0.000   2.633
   41        0.870   1.766   0.000   2.636
   42        0.870   1.768   0.000   2.638
   43        0.872   1.771   0.000   2.642
   44        0.872   1.771   0.000   2.643
   45        0.870   1.764   0.000   2.634
   46        0.871   1.767   0.000   2.638
   47        0.871   1.767   0.000   2.639
   48        0.871   1.767   0.000   2.638
   49        0.872   1.771   0.000   2.643
   50        0.872   1.771   0.000   2.643
   51        0.870   1.767   0.000   2.637
   52        0.871   1.767   0.000   2.638
   53        0.871   1.767   0.000   2.638
   54        0.870   1.764   0.000   2.635
   55        0.871   1.768   0.000   2.639
   56        0.871   1.767   0.000   2.638
   57        0.857   1.685   0.000   2.542
   58        0.863   1.770   0.000   2.634
   59        0.862   1.688   0.000   2.550
   60        0.865   1.767   0.000   2.632
   61        0.862   1.688   0.000   2.550
   62        0.865   1.767   0.000   2.632
   63        0.857   1.685   0.000   2.542
   64        0.863   1.770   0.000   2.634
   65        0.856   1.688   0.000   2.543
   66        0.864   1.770   0.000   2.633
   67        0.863   1.693   0.000   2.556
   68        0.867   1.773   0.000   2.640
   69        0.862   1.684   0.000   2.546
   70        0.864   1.767   0.000   2.631
   71        0.862   1.689   0.000   2.551
   72        0.865   1.766   0.000   2.632
   73        0.863   1.694   0.000   2.557
   74        0.868   1.773   0.000   2.641
   75        0.858   1.682   0.000   2.539
   76        0.864   1.768   0.000   2.632
   77        0.862   1.684   0.000   2.546
   78        0.864   1.767   0.000   2.631
   79        0.862   1.689   0.000   2.551
   80        0.866   1.766   0.000   2.632
   81        1.549   3.465   0.000   5.014
   82        1.551   3.469   0.000   5.020
   83        1.565   3.574   0.000   5.139
   84        1.567   3.568   0.000   5.135
   85        1.567   3.571   0.000   5.138
   86        1.567   3.574   0.000   5.141
   87        1.567   3.574   0.000   5.141
   88        1.567   3.571   0.000   5.137
   89        1.565   3.574   0.000   5.139
   90        1.567   3.568   0.000   5.135
   91        1.565   3.575   0.000   5.140
   92        1.566   3.574   0.000   5.140
   93        1.566   3.578   0.000   5.144
   94        1.566   3.578   0.000   5.144
   95        1.570   3.565   0.000   5.135
   96        1.570   3.568   0.000   5.137
   97        1.568   3.576   0.000   5.144
   98        1.567   3.567   0.000   5.134
   99        1.566   3.579   0.000   5.145
  100        1.566   3.579   0.000   5.145
  101        1.567   3.578   0.000   5.146
  102        1.564   3.583   0.000   5.146
  103        1.570   3.568   0.000   5.137
  104        1.570   3.565   0.000   5.135
  105        1.568   3.576   0.000   5.144
  106        1.567   3.567   0.000   5.134
  107        1.609   3.354   0.000   4.963
--------------------------------------------------
tot        106.328 196.267  65.619 368.214
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.018   0.017   2.184   2.219
    2        0.005   0.004   0.978   0.987
    3        0.002   0.002   0.002   0.005
    4        0.001   0.000   0.002   0.003
    5        0.002   0.002   0.002   0.005
    6        0.001   0.001   0.001   0.003
    7        0.001   0.001   0.001   0.003
    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        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.001   0.009   0.000   0.010
   34        0.001   0.011   0.000   0.012
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.001   0.009   0.000   0.010
   40        0.001   0.011   0.000   0.012
   41        0.001   0.011   0.000   0.011
   42        0.001   0.010   0.000   0.010
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.004   0.000  -0.004
   46       -0.000  -0.002   0.000  -0.002
   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  -0.000   0.000  -0.000
   51       -0.000  -0.002   0.000  -0.002
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.002   0.000  -0.002
   54       -0.000  -0.004   0.000  -0.004
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.005   0.046   0.000   0.050
   58       -0.001  -0.003   0.000  -0.004
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.005   0.046   0.000   0.050
   64       -0.001  -0.003   0.000  -0.004
   65        0.005   0.049   0.000   0.054
   66       -0.001  -0.002   0.000  -0.003
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.001   0.006   0.000   0.007
   70        0.001   0.014   0.000   0.015
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75        0.001   0.014   0.000   0.015
   76        0.001   0.013   0.000   0.014
   77        0.001   0.006   0.000   0.007
   78        0.001   0.014   0.000   0.015
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.001   0.006   0.000   0.005
   82       -0.000   0.003   0.000   0.003
   83        0.000  -0.021   0.000  -0.021
   84        0.001   0.026   0.000   0.027
   85        0.000   0.000   0.000   0.001
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.001
   89        0.000  -0.021   0.000  -0.021
   90        0.001   0.026   0.000   0.027
   91        0.000   0.025   0.000   0.025
   92       -0.002  -0.032   0.000  -0.033
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.001   0.007   0.000   0.008
   96        0.000   0.007   0.000   0.007
   97        0.000   0.001   0.000   0.001
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.001  -0.007   0.000  -0.008
  102        0.000   0.011   0.000   0.011
  103        0.000   0.007   0.000   0.007
  104        0.001   0.007   0.000   0.008
  105        0.000   0.001   0.000   0.001
  106        0.000   0.000   0.000   0.000
  107       -0.001  -0.093   0.000  -0.094
--------------------------------------------------
tot          0.045   0.235   3.170   3.450
 

 total amount of memory used by VASP MPI-rank0   240846. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22794. kBytes
   fftplans  :      11435. kBytes
   grid      :      34043. kBytes
   one-center:        155. kBytes
   wavefun   :     142419. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      460.215
                            User time (sec):      242.543
                          System time (sec):      217.673
                         Elapsed time (sec):      476.472
  
                   Maximum memory used (kb):      432976.
                   Average memory used (kb):           0.
  
                          Minor page faults:        88926
                          Major page faults:            0
                 Voluntary context switches:        11856
