 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.30  11:05:43
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 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: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: 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: Zn  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.132  0.306  0.723-  51 1.98  43 2.05  39 2.05  44 2.09  38 2.11   3 2.97   2 2.97
   2  0.826  0.417  0.694-  49 1.98  44 2.05  37 2.05  45 2.09  39 2.11   1 2.97   3 2.97
   3  0.409  0.277  0.583-  50 1.98  45 2.05  38 2.05  43 2.09  37 2.11   1 2.97   2 2.97
   4  0.826  0.694  0.417-  54 1.98  46 2.05  42 2.06  47 2.09  41 2.11   6 2.97   5 2.97
   5  0.409  0.583  0.277-  52 1.98  47 2.05  40 2.05  48 2.09  42 2.11   6 2.97   4 2.97
   6  0.132  0.723  0.306-  53 1.98  48 2.05  41 2.05  46 2.09  40 2.11   5 2.97   4 2.97
   7  0.730  0.481  0.481-  19 1.09
   8  0.249  0.000  0.519-  20 1.09
   9  0.249  0.519  0.000-  21 1.09
  10  0.102  0.580  0.580-  34 1.09
  11  0.521  1.000  0.420-  35 1.09
  12  0.521  0.420  1.000-  36 1.09
  13  0.504  0.468  0.562-  37 1.34  19 1.41  22 1.44
  14  0.037  0.095  0.532-  38 1.34  20 1.41  23 1.44
  15  0.942  0.438  0.905-  39 1.34  21 1.41  24 1.44
  16  0.037  0.532  0.095-  40 1.34  21 1.41  25 1.44
  17  0.942  0.905  0.438-  41 1.34  20 1.41  26 1.44
  18  0.504  0.562  0.468-  42 1.34  19 1.41  27 1.44
  19  0.593  0.504  0.504-   7 1.09  13 1.41  18 1.41
  20  0.089  0.000  0.496-   8 1.09  14 1.41  17 1.41
  21  0.089  0.496  1.000-   9 1.09  16 1.41  15 1.41
  22  0.322  0.497  0.591-  34 1.39  13 1.44  28 1.46
  23  0.825  0.094  0.503-  35 1.39  14 1.44  29 1.46
  24  0.731  0.409  0.906-  36 1.39  15 1.44  30 1.46
  25  0.825  0.503  0.094-  36 1.39  16 1.44  31 1.46
  26  0.731  0.906  0.409-  35 1.39  17 1.44  32 1.46
  27  0.322  0.591  0.497-  34 1.39  18 1.44  33 1.46
  28  0.203  0.460  0.645-  49 1.28  43 1.29  22 1.46
  29  0.743  0.185  0.540-  50 1.28  44 1.29  23 1.46
  30  0.558  0.356  0.815-  51 1.28  45 1.29  24 1.46
  31  0.743  0.540  0.185-  52 1.28  46 1.29  25 1.46
  32  0.558  0.815  0.356-  53 1.28  47 1.29  26 1.46
  33  0.203  0.645  0.460-  54 1.28  48 1.29  27 1.46
  34  0.241  0.559  0.559-  10 1.09  27 1.39  22 1.39
  35  0.682  1.000  0.441-  11 1.09  23 1.39  26 1.39
  36  0.682  0.441  1.000-  12 1.09  25 1.39  24 1.39
  37  0.587  0.404  0.585-  13 1.34   2 2.05   3 2.11
  38  0.183  0.181  0.596-  14 1.34   3 2.05   1 2.11
  39  0.001  0.415  0.819-  15 1.34   1 2.05   2 2.11
  40  0.183  0.596  0.181-  16 1.34   5 2.05   6 2.11
  41  0.001  0.819  0.415-  17 1.34   6 2.05   4 2.11
  42  0.587  0.585  0.404-  18 1.34   4 2.06   5 2.11
  43  0.246  0.385  0.655-  28 1.29   1 2.05   3 2.09
  44  0.861  0.270  0.615-  29 1.29   2 2.05   1 2.09
  45  0.591  0.345  0.730-  30 1.29   3 2.05   2 2.09
  46  0.861  0.615  0.270-  31 1.29   4 2.05   6 2.09
  47  0.591  0.730  0.345-  32 1.29   5 2.05   4 2.09
  48  0.246  0.655  0.385-  33 1.29   6 2.05   5 2.09
  49  0.056  0.499  0.676-  28 1.28   2 1.98
  50  0.557  0.177  0.501-  29 1.28   3 1.98
  51  0.380  0.324  0.822-  30 1.28   1 1.98
  52  0.557  0.501  0.177-  31 1.28   5 1.98
  53  0.380  0.822  0.324-  32 1.28   6 1.98
  54  0.056  0.676  0.499-  33 1.28   4 1.98
 

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      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.250000  0.250000      2.000000
  0.375000  0.250000  0.250000      2.000000
 -0.375000  0.250000  0.250000      2.000000
 -0.125000  0.250000  0.250000      2.000000
  0.125000 -0.250000  0.250000      2.000000
  0.375000 -0.250000  0.250000      2.000000
 -0.375000 -0.250000  0.250000      2.000000
 -0.125000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.021080  0.033502  0.016378      2.000000
  0.058292  0.043073  0.016347      2.000000
 -0.053343  0.014360  0.016440      2.000000
 -0.016131  0.023931  0.016409      2.000000
  0.021082 -0.004786  0.016377      2.000000
  0.058293  0.004785  0.016345      2.000000
 -0.053342 -0.023928  0.016439      2.000000
 -0.016130 -0.014357  0.016408      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    170
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 777600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  17522
   dimension x,y,z NGX =    54 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   108 NGYF=  240 NGZF=  240
   support grid    NGXF=   108 NGYF=  240 NGZF=  240
   ions per type =               6   6  24  18
 NGX,Y,Z   is equivalent  to a cutoff of  13.21, 13.08, 13.08 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.43, 26.17, 26.17 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    51 NGY =  113 NGZ =  113
 SYSTEM =  unknown system                          
 POSCAR =  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  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  12.63 28.35 28.35*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.105E-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 =  65.39  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     282.0000    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 =  0.15E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.77       167.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.974295  1.841151 12.915340  0.949251
  Thomas-Fermi vector in A             =   2.104743
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           29
 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 :     1337.83
      direct lattice vectors                 reciprocal lattice vectors
     6.717363735  0.000231406 -1.014328018     0.148847827  0.038284054 -0.000124363
    -3.364808162 13.059201495 -7.117952523    -0.000002100  0.076575763  0.000003565
     0.012923101 -0.000709641 15.248921234     0.009900082  0.038290921  0.065571801

  length of vectors
     6.793514328 15.248931955 15.248926727     0.153692420  0.076575763  0.076575893


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1337.83
      direct lattice vectors                 reciprocal lattice vectors
     6.717363735  0.000231406 -1.014328018     0.148847827  0.038284054 -0.000124363
    -3.364808162 13.059201495 -7.117952523    -0.000002100  0.076575763  0.000003565
     0.012923101 -0.000709641 15.248921234     0.009900082  0.038290921  0.065571801

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.02108047  0.03350218  0.01637830       0.125
   0.05829243  0.04307319  0.01634721       0.125
  -0.05334344  0.01436015  0.01644048       0.125
  -0.01613148  0.02393116  0.01640939       0.125
   0.02108152 -0.00478570  0.01637651       0.125
   0.05829348  0.00478531  0.01634542       0.125
  -0.05334239 -0.02392773  0.01643870       0.125
  -0.01613043 -0.01435672  0.01640760       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.25000000  0.25000000       0.125
   0.37500000  0.25000000  0.25000000       0.125
  -0.37500000  0.25000000  0.25000000       0.125
  -0.12500000  0.25000000  0.25000000       0.125
   0.12500000 -0.25000000  0.25000000       0.125
   0.37500000 -0.25000000  0.25000000       0.125
  -0.37500000 -0.25000000  0.25000000       0.125
  -0.12500000 -0.25000000  0.25000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.13244437  0.30628232  0.72306525
   0.82616656  0.41682496  0.69369918
   0.40932463  0.27691885  0.58317009
   0.82617604  0.69370127  0.41682596
   0.40933815  0.58316902  0.27692074
   0.13245421  0.72306386  0.30628044
   0.72973002  0.48110005  0.48110767
   0.24863159  0.00003068  0.51879357
   0.24862187  0.51879148  0.00002015
   0.10167383  0.58021681  0.58021392
   0.52139947  0.99999356  0.41991605
   0.52140345  0.41991687  0.99999746
   0.50448883  0.46761988  0.56226556
   0.03684790  0.09464738  0.53234398
   0.94219040  0.43770857  0.90533742
   0.03685452  0.53234485  0.09464394
   0.94220486  0.90534116  0.43770966
   0.50449236  0.56226141  0.46762133
   0.59284358  0.50394509  0.50394942
   0.08887592  0.00000623  0.49593762
   0.08886693  0.49593454  0.99999787
   0.32203963  0.49708742  0.59091777
   0.82489513  0.09383315  0.50297028
   0.73110713  0.40913557  0.90614476
   0.82490098  0.50297146  0.09383137
   0.73111453  0.90614661  0.40913507
   0.32204441  0.59091731  0.49708959
   0.20290727  0.45964912  0.64451675
   0.74320441  0.18488355  0.54037628
   0.55839055  0.35553776  0.81512468
   0.74321755  0.54037907  0.18488514
   0.55840283  0.81512511  0.35554223
   0.20291313  0.64451561  0.45964642
   0.24062789  0.55890790  0.55890810
   0.68164821  0.99998881  0.44119106
   0.68165139  0.44119404  0.99999181
   0.58659756  0.40392283  0.58528179
   0.18266447  0.18136719  0.59599657
   0.00133891  0.41467242  0.81862818
   0.18267726  0.59599635  0.18136223
   0.00135683  0.81863305  0.41467310
   0.58660958  0.58527552  0.40392352
   0.24590005  0.38491313  0.65531762
   0.86100519  0.27046502  0.61500999
   0.59056395  0.34470646  0.72956438
   0.86101660  0.61501484  0.27046567
   0.59057610  0.72956589  0.34471640
   0.24590134  0.65531313  0.38490935
   0.05627271  0.49892767  0.67643293
   0.55730249  0.17748992  0.50111560
   0.37985997  0.32362513  0.82247332
   0.55731583  0.50111234  0.17749156
   0.37986802  0.82247002  0.32362311
   0.05628420  0.67643654  0.49892931
 
 position of ions in cartesian coordinates  (Angst):
  -0.13156000  3.99932000  8.71152000
   4.15609000  5.44310000  6.77322000
   1.82534000  3.61602000  6.50643000
   3.22094000  9.05908000  0.58040000
   0.79100000  7.61562000 -0.34343000
  -1.53927000  9.44245000 -0.61064000
   3.28927000  6.28261000  3.17174000
   1.67675000  0.00009000  7.65863000
  -0.07555000  6.77506000 -3.94461000
  -1.26184000  7.57678000  4.61455000
   0.14307000 13.05894000 -1.24351000
   2.10244000  5.48319000 11.73106000
   1.82265000  6.10646000  4.73373000
  -0.06407000  1.23565000  7.40660000
   4.86793000  5.71570000  9.73414000
  -1.54245000  6.95194000 -2.38337000
   3.28849000 11.82294000 -0.72528000
   1.50300000  7.34247000  2.61685000
   2.29318000  6.58090000  3.49629000
   0.60340000 -0.00025000  7.47232000
  -1.05885000  6.47582000 11.62871000
   0.49829000  6.49122000  5.14596000
   5.23189000  1.22522000  6.16514000
   3.54616000  5.34251000 10.16394000
   3.84997000  6.56853000 -2.98602000
   1.86744000 11.83343000 -0.95263000
   0.18139000  7.71663000  3.04730000
  -0.17530000  6.00224000  6.35061000
   4.37726000  2.41422000  6.17031000
   2.56513000  4.64259000  9.33268000
   3.17658000  7.05696000 -1.78096000
   1.01285000 10.64476000 -0.94679000
  -0.79969000  8.41658000  2.21566000
  -0.25701000  7.29855000  4.30039000
   1.21981000 13.05890000 -1.08160000
   3.10729000  5.76109000 11.41698000
   2.58883000  5.27463000  5.45481000
   0.62446000  2.36813000  7.61206000
  -1.37572000  5.41471000  9.53022000
  -0.77596000  7.78315000 -1.66199000
  -2.74007000 10.69040000  0.49495000
   1.97635000  7.64308000  1.39842000
   0.36511000  5.02625000  7.00367000
   4.88157000  3.53182000  6.57974000
   2.81659000  4.50121000  8.07244000
   3.71785000  8.03161000 -1.12669000
   1.51672000  9.52744000 -0.53550000
  -0.54822000  8.55765000  0.95554000
  -1.29205000  6.51513000  6.70645000
   3.15286000  2.31765000  5.81282000
   1.47335000  4.22579000  9.85298000
   2.05984000  6.54413000 -1.42564000
  -0.21156000 10.74066000 -1.30471000
  -1.89155000  8.83338000  2.73620000
 


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


 k-point  1 :   0.1250 0.2500 0.2500  plane waves:   36037
 k-point  2 :   0.3750 0.2500 0.2500  plane waves:   36010
 k-point  3 :  -0.3750 0.2500 0.2500  plane waves:   36008
 k-point  4 :  -0.1250 0.2500 0.2500  plane waves:   36021
 k-point  5 :   0.1250-0.2500 0.2500  plane waves:   36048
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   35992
 k-point  7 :  -0.3750-0.2500 0.2500  plane waves:   35992
 k-point  8 :  -0.1250-0.2500 0.2500  plane waves:   36048

 maximum and minimum number of plane-waves per node :      3624     3565

 maximum number of plane-waves:     36048
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   28   IZMAX=   28
   IXMIN=  -13   IYMIN=  -28   IZMIN=  -28

 NGX is ok and might be reduce to  54
 NGY is ok and might be reduce to 114
 NGZ is ok and might be reduce to 114

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


 total amount of memory used by VASP on root node    91723. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19808. kBytes
   fftplans  :       5986. kBytes
   grid      :      11815. kBytes
   one-center:         93. kBytes
   wavefun   :      24021. kBytes
 
     INWAV:  cpu time    3.3810: real time    3.3940
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 57   NGZ = 57
  (NGX  =108   NGY  =240   NGZ  =240)
  gives a total of  81225 points

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


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


 Maximum index for augmentation-charges          727 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.161
 Maximum number of real-space cells 4x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0035: real time    0.0058


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


    POTLOK:  cpu time    0.1120: real time    0.1163
    SETDIJ:  cpu time    0.0287: real time    0.0321
    TRIAL :  cpu time    2.8827: real time    2.9404
    CORREC:  cpu time    0.9712: real time    0.9760
    CHARGE:  cpu time    0.1885: real time    0.1885
    --------------------------------------------
      LOOP:  cpu time    4.1932: real time    4.2639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3728550E+03  (-0.2415778E-09)
 number of electron     281.9999979 magnetization 
 augmentation part       62.9268549 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       361.65979453
  Ewald energy   TEWEN  =     16095.96806328
  -Hartree energ DENC   =    -35877.73378104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1203.66709466
  PAW double counting   =     28143.92727290   -29265.40132231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2916.87074909
  atomic energy  EATOM  =     21881.92858686
  ---------------------------------------------------
  free energy    TOTEN  =      -372.85504021 eV

  energy without entropy =     -372.85504021  energy(sigma->0) =     -372.85504021


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




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


    POTLOK:  cpu time    0.1080: real time    0.1080
    SETDIJ:  cpu time    0.0057: real time    0.0057
    TRIAL :  cpu time    3.0399: real time    3.0460
    CORREC:  cpu time    0.9649: real time    0.9653
    CHARGE:  cpu time    0.1916: real time    0.1917
    --------------------------------------------
      LOOP:  cpu time    4.3107: real time    4.3185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1160515E-08  (-0.1893555E-09)
 number of electron     281.9999979 magnetization 
 augmentation part       62.9268553 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       361.65979453
  Ewald energy   TEWEN  =     16095.96806328
  -Hartree energ DENC   =    -35877.73378298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1203.66709451
  PAW double counting   =     28143.92782532   -29265.40186731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2916.87075442
  atomic energy  EATOM  =     21881.92858686
  ---------------------------------------------------
  free energy    TOTEN  =      -372.85504021 eV

  energy without entropy =     -372.85504021  energy(sigma->0) =     -372.85504021


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


  average scaling for gradient   0.9755


 average (electrostatic) potential at core
  the test charge radii are     0.9521  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -40.6637       2 -40.6629       3 -40.6625       4 -40.6631       5 -40.6627
       6 -40.6638       7 -39.5379       8 -39.5362       9 -39.5360      10 -39.5182
      11 -39.5191      12 -39.5190      13 -58.0078      14 -58.0075      15 -58.0079
      16 -58.0075      17 -58.0080      18 -58.0078      19 -56.0921      20 -56.0918
      21 -56.0917      22 -56.5702      23 -56.5697      24 -56.5699      25 -56.5697
      26 -56.5700      27 -56.5703      28 -59.5149      29 -59.5144      30 -59.5140
      31 -59.5145      32 -59.5142      33 -59.5151      34 -56.5544      35 -56.5542
      36 -56.5542      37 -77.8926      38 -77.8931      39 -77.8925      40 -77.8932
      41 -77.8925      42 -77.8925      43 -78.5094      44 -78.5085      45 -78.5076
      46 -78.5089      47 -78.5080      48 -78.5097      49 -78.1317      50 -78.1320
      51 -78.1316      52 -78.1320      53 -78.1317      54 -78.1318
 
 
 
 E-fermi :  -2.9740     XC(G=0):  -4.7138     alpha+bet : -3.4370


 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9023      2.00000
      2     -24.9011      2.00000
      3     -24.7540      2.00000
      4     -24.7463      2.00000
      5     -24.7217      2.00000
      6     -24.7206      2.00000
      7     -22.9380      2.00000
      8     -22.9299      2.00000
      9     -22.9255      2.00000
     10     -22.8529      2.00000
     11     -22.8365      2.00000
     12     -22.8303      2.00000
     13     -22.4474      2.00000
     14     -22.4439      2.00000
     15     -22.4407      2.00000
     16     -22.4244      2.00000
     17     -22.4131      2.00000
     18     -22.4119      2.00000
     19     -18.6477      2.00000
     20     -18.6399      2.00000
     21     -18.6161      2.00000
     22     -16.3511      2.00000
     23     -16.3265      2.00000
     24     -16.2543      2.00000
     25     -16.0991      2.00000
     26     -16.0732      2.00000
     27     -16.0708      2.00000
     28     -13.4951      2.00000
     29     -13.4267      2.00000
     30     -13.2488      2.00000
     31     -13.2233      2.00000
     32     -13.1204      2.00000
     33     -13.1061      2.00000
     34     -12.2721      2.00000
     35     -12.2701      2.00000
     36     -12.2055      2.00000
     37     -11.8234      2.00000
     38     -11.7245      2.00000
     39     -11.5663      2.00000
     40     -11.2031      2.00000
     41     -11.0654      2.00000
     42     -11.0212      2.00000
     43     -10.5306      2.00000
     44     -10.4698      2.00000
     45     -10.4233      2.00000
     46     -10.2777      2.00000
     47     -10.2482      2.00000
     48     -10.2269      2.00000
     49     -10.0058      2.00000
     50      -9.9637      2.00000
     51      -9.8729      2.00000
     52      -9.6471      2.00000
     53      -9.6295      2.00000
     54      -9.5685      2.00000
     55      -9.4570      2.00000
     56      -9.3569      2.00000
     57      -9.3352      2.00000
     58      -9.0665      2.00000
     59      -9.0602      2.00000
     60      -9.0079      2.00000
     61      -8.8280      2.00000
     62      -8.6999      2.00000
     63      -8.6871      2.00000
     64      -8.6513      2.00000
     65      -8.5966      2.00000
     66      -8.5859      2.00000
     67      -8.5497      2.00000
     68      -8.5019      2.00000
     69      -8.4838      2.00000
     70      -8.3648      2.00000
     71      -8.3076      2.00000
     72      -8.3067      2.00000
     73      -8.2305      2.00000
     74      -8.2055      2.00000
     75      -8.2007      2.00000
     76      -8.1610      2.00000
     77      -8.1236      2.00000
     78      -8.1196      2.00000
     79      -8.0789      2.00000
     80      -8.0259      2.00000
     81      -8.0189      2.00000
     82      -7.9919      2.00000
     83      -7.9584      2.00000
     84      -7.9063      2.00000
     85      -7.8969      2.00000
     86      -7.8485      2.00000
     87      -7.8395      2.00000
     88      -7.8209      2.00000
     89      -7.7930      2.00000
     90      -7.7480      2.00000
     91      -7.7470      2.00000
     92      -7.6931      2.00000
     93      -7.6914      2.00000
     94      -7.5982      2.00000
     95      -7.5908      2.00000
     96      -7.5715      2.00000
     97      -7.3117      2.00000
     98      -7.2515      2.00000
     99      -7.1988      2.00000
    100      -7.0724      2.00000
    101      -7.0206      2.00000
    102      -7.0028      2.00000
    103      -6.6683      2.00000
    104      -6.6654      2.00000
    105      -6.6074      2.00000
    106      -6.5064      2.00000
    107      -6.4748      2.00000
    108      -6.4113      2.00000
    109      -5.9116      2.00000
    110      -5.9101      2.00000
    111      -5.7303      2.00000
    112      -5.5912      2.00000
    113      -5.5634      2.00000
    114      -5.4744      2.00000
    115      -5.4312      2.00000
    116      -5.3475      2.00000
    117      -5.1750      2.00000
    118      -5.0436      2.00000
    119      -4.9879      2.00000
    120      -4.9681      2.00000
    121      -4.8453      2.00000
    122      -4.7978      2.00000
    123      -4.7831      2.00000
    124      -4.7822      2.00000
    125      -4.6470      2.00000
    126      -4.6152      2.00000
    127      -4.5954      2.00000
    128      -4.4920      2.00000
    129      -4.4606      2.00000
    130      -3.9903      2.00000
    131      -3.8610      2.00000
    132      -3.8557      2.00000
    133      -3.6642      2.00000
    134      -3.6482      2.00000
    135      -3.6316      2.00000
    136      -3.2886      2.00000
    137      -3.2776      2.00000
    138      -3.2723      2.00000
    139      -3.1578      2.00000
    140      -3.1251      2.00000
    141      -3.1104      2.00000
    142       0.2057      0.00000
    143       0.2175      0.00000
    144       0.2198      0.00000
    145       0.3179      0.00000
    146       0.3203      0.00000
    147       0.3449      0.00000
    148       0.9380      0.00000
    149       0.9832      0.00000
    150       1.4431      0.00000
    151       1.7177      0.00000
    152       1.7500      0.00000
    153       1.7553      0.00000
    154       1.9938      0.00000
    155       2.0055      0.00000
    156       2.0422      0.00000
    157       2.6614      0.00000
    158       2.9704      0.00000
    159       3.0094      0.00000
    160       3.3219      0.00000
    161       3.3344      0.00000
    162       3.4149      0.00000
    163       3.4464      0.00000
    164       3.6292      0.00000
    165       3.7256      0.00000
    166       3.8401      0.00000
    167       4.0440      0.00000
    168       4.0592      0.00000
    169       4.2422      0.00000
    170       4.4048      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8596      2.00000
      2     -24.8586      2.00000
      3     -24.8027      2.00000
      4     -24.7954      2.00000
      5     -24.7089      2.00000
      6     -24.7075      2.00000
      7     -22.9737      2.00000
      8     -22.9526      2.00000
      9     -22.9445      2.00000
     10     -22.8949      2.00000
     11     -22.8412      2.00000
     12     -22.8307      2.00000
     13     -22.4395      2.00000
     14     -22.4332      2.00000
     15     -22.4293      2.00000
     16     -22.4158      2.00000
     17     -22.3782      2.00000
     18     -22.3767      2.00000
     19     -18.6302      2.00000
     20     -18.6276      2.00000
     21     -18.6170      2.00000
     22     -16.3121      2.00000
     23     -16.3006      2.00000
     24     -16.2746      2.00000
     25     -16.1219      2.00000
     26     -16.0918      2.00000
     27     -16.0889      2.00000
     28     -13.4410      2.00000
     29     -13.4126      2.00000
     30     -13.3130      2.00000
     31     -13.3115      2.00000
     32     -13.1192      2.00000
     33     -13.1169      2.00000
     34     -12.2609      2.00000
     35     -12.2605      2.00000
     36     -12.2459      2.00000
     37     -11.7382      2.00000
     38     -11.7184      2.00000
     39     -11.6415      2.00000
     40     -11.0998      2.00000
     41     -10.9793      2.00000
     42     -10.9510      2.00000
     43     -10.5676      2.00000
     44     -10.5287      2.00000
     45     -10.5211      2.00000
     46     -10.3358      2.00000
     47     -10.2343      2.00000
     48     -10.1582      2.00000
     49     -10.0180      2.00000
     50      -9.9879      2.00000
     51      -9.9612      2.00000
     52      -9.6043      2.00000
     53      -9.5952      2.00000
     54      -9.5927      2.00000
     55      -9.3337      2.00000
     56      -9.3248      2.00000
     57      -9.2471      2.00000
     58      -9.1758      2.00000
     59      -9.1596      2.00000
     60      -8.8819      2.00000
     61      -8.8717      2.00000
     62      -8.7537      2.00000
     63      -8.7451      2.00000
     64      -8.6802      2.00000
     65      -8.6619      2.00000
     66      -8.5697      2.00000
     67      -8.5571      2.00000
     68      -8.4315      2.00000
     69      -8.4155      2.00000
     70      -8.3427      2.00000
     71      -8.3356      2.00000
     72      -8.2986      2.00000
     73      -8.2697      2.00000
     74      -8.2613      2.00000
     75      -8.2133      2.00000
     76      -8.1461      2.00000
     77      -8.1372      2.00000
     78      -8.0945      2.00000
     79      -8.0771      2.00000
     80      -8.0693      2.00000
     81      -8.0010      2.00000
     82      -7.9982      2.00000
     83      -7.9684      2.00000
     84      -7.9215      2.00000
     85      -7.9131      2.00000
     86      -7.9002      2.00000
     87      -7.8509      2.00000
     88      -7.8352      2.00000
     89      -7.7604      2.00000
     90      -7.7474      2.00000
     91      -7.7433      2.00000
     92      -7.7210      2.00000
     93      -7.7077      2.00000
     94      -7.6088      2.00000
     95      -7.5864      2.00000
     96      -7.4969      2.00000
     97      -7.2478      2.00000
     98      -7.2076      2.00000
     99      -7.1203      2.00000
    100      -7.0065      2.00000
    101      -6.9610      2.00000
    102      -6.9521      2.00000
    103      -6.6609      2.00000
    104      -6.6579      2.00000
    105      -6.5559      2.00000
    106      -6.5181      2.00000
    107      -6.5021      2.00000
    108      -6.4647      2.00000
    109      -6.0018      2.00000
    110      -5.9167      2.00000
    111      -5.5755      2.00000
    112      -5.5607      2.00000
    113      -5.5606      2.00000
    114      -5.4467      2.00000
    115      -5.4331      2.00000
    116      -5.1474      2.00000
    117      -5.1149      2.00000
    118      -5.0632      2.00000
    119      -5.0514      2.00000
    120      -5.0243      2.00000
    121      -4.9926      2.00000
    122      -4.8880      2.00000
    123      -4.8871      2.00000
    124      -4.6469      2.00000
    125      -4.5901      2.00000
    126      -4.5326      2.00000
    127      -4.5128      2.00000
    128      -4.5052      2.00000
    129      -4.4980      2.00000
    130      -4.0871      2.00000
    131      -3.9419      2.00000
    132      -3.9286      2.00000
    133      -3.8042      2.00000
    134      -3.7028      2.00000
    135      -3.6749      2.00000
    136      -3.2823      2.00000
    137      -3.2657      2.00000
    138      -3.2605      2.00000
    139      -3.2418      2.00000
    140      -3.1858      2.00000
    141      -3.1667      2.00000
    142       0.2091      0.00000
    143       0.2395      0.00000
    144       0.2985      0.00000
    145       0.3647      0.00000
    146       0.3861      0.00000
    147       0.3901      0.00000
    148       1.1154      0.00000
    149       1.1453      0.00000
    150       1.2744      0.00000
    151       1.5493      0.00000
    152       1.8762      0.00000
    153       1.8999      0.00000
    154       2.1279      0.00000
    155       2.1290      0.00000
    156       2.1326      0.00000
    157       2.6694      0.00000
    158       2.9571      0.00000
    159       3.0337      0.00000
    160       3.3212      0.00000
    161       3.3425      0.00000
    162       3.3455      0.00000
    163       3.4877      0.00000
    164       3.5374      0.00000
    165       3.5901      0.00000
    166       3.6167      0.00000
    167       3.8265      0.00000
    168       3.9959      0.00000
    169       4.0319      0.00000
    170       4.4448      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8621      2.00000
      2     -24.8561      2.00000
      3     -24.8003      2.00000
      4     -24.7980      2.00000
      5     -24.7103      2.00000
      6     -24.7061      2.00000
      7     -22.9695      2.00000
      8     -22.9636      2.00000
      9     -22.9360      2.00000
     10     -22.8927      2.00000
     11     -22.8549      2.00000
     12     -22.8206      2.00000
     13     -22.4425      2.00000
     14     -22.4345      2.00000
     15     -22.4228      2.00000
     16     -22.4177      2.00000
     17     -22.3802      2.00000
     18     -22.3752      2.00000
     19     -18.6372      2.00000
     20     -18.6194      2.00000
     21     -18.6181      2.00000
     22     -16.3394      2.00000
     23     -16.2823      2.00000
     24     -16.2647      2.00000
     25     -16.1071      2.00000
     26     -16.1034      2.00000
     27     -16.0922      2.00000
     28     -13.5309      2.00000
     29     -13.4154      2.00000
     30     -13.2895      2.00000
     31     -13.1941      2.00000
     32     -13.1364      2.00000
     33     -13.1181      2.00000
     34     -12.2636      2.00000
     35     -12.2612      2.00000
     36     -12.2413      2.00000
     37     -11.9297      2.00000
     38     -11.7112      2.00000
     39     -11.5301      2.00000
     40     -11.0302      2.00000
     41     -10.9601      2.00000
     42     -10.8760      2.00000
     43     -10.6007      2.00000
     44     -10.5944      2.00000
     45     -10.4986      2.00000
     46     -10.4587      2.00000
     47     -10.2475      2.00000
     48     -10.0513      2.00000
     49     -10.0198      2.00000
     50      -9.9982      2.00000
     51      -9.9338      2.00000
     52      -9.6610      2.00000
     53      -9.6209      2.00000
     54      -9.5691      2.00000
     55      -9.3309      2.00000
     56      -9.3021      2.00000
     57      -9.2181      2.00000
     58      -9.1966      2.00000
     59      -9.1913      2.00000
     60      -8.8520      2.00000
     61      -8.8506      2.00000
     62      -8.7717      2.00000
     63      -8.7504      2.00000
     64      -8.6957      2.00000
     65      -8.6335      2.00000
     66      -8.5923      2.00000
     67      -8.5390      2.00000
     68      -8.4529      2.00000
     69      -8.4115      2.00000
     70      -8.3625      2.00000
     71      -8.3344      2.00000
     72      -8.2859      2.00000
     73      -8.2855      2.00000
     74      -8.2326      2.00000
     75      -8.2199      2.00000
     76      -8.1474      2.00000
     77      -8.1202      2.00000
     78      -8.0995      2.00000
     79      -8.0783      2.00000
     80      -8.0358      2.00000
     81      -8.0357      2.00000
     82      -7.9934      2.00000
     83      -7.9879      2.00000
     84      -7.9430      2.00000
     85      -7.9060      2.00000
     86      -7.8988      2.00000
     87      -7.8481      2.00000
     88      -7.8128      2.00000
     89      -7.7737      2.00000
     90      -7.7423      2.00000
     91      -7.7397      2.00000
     92      -7.6965      2.00000
     93      -7.6858      2.00000
     94      -7.6593      2.00000
     95      -7.5903      2.00000
     96      -7.4229      2.00000
     97      -7.3548      2.00000
     98      -7.2317      2.00000
     99      -7.0635      2.00000
    100      -7.0296      2.00000
    101      -6.9292      2.00000
    102      -6.8944      2.00000
    103      -6.6971      2.00000
    104      -6.6682      2.00000
    105      -6.5720      2.00000
    106      -6.5355      2.00000
    107      -6.4675      2.00000
    108      -6.4503      2.00000
    109      -6.1137      2.00000
    110      -5.8464      2.00000
    111      -5.6093      2.00000
    112      -5.5892      2.00000
    113      -5.5508      2.00000
    114      -5.3763      2.00000
    115      -5.3481      2.00000
    116      -5.1720      2.00000
    117      -5.1422      2.00000
    118      -5.0805      2.00000
    119      -5.0607      2.00000
    120      -5.0040      2.00000
    121      -4.9878      2.00000
    122      -4.9049      2.00000
    123      -4.8943      2.00000
    124      -4.6361      2.00000
    125      -4.6336      2.00000
    126      -4.5674      2.00000
    127      -4.5176      2.00000
    128      -4.5059      2.00000
    129      -4.4396      2.00000
    130      -4.0381      2.00000
    131      -3.9905      2.00000
    132      -3.9208      2.00000
    133      -3.8311      2.00000
    134      -3.7097      2.00000
    135      -3.6323      2.00000
    136      -3.3212      2.00000
    137      -3.2985      2.00000
    138      -3.2395      2.00000
    139      -3.2275      2.00000
    140      -3.1793      2.00000
    141      -3.1453      2.00000
    142       0.1645      0.00000
    143       0.2426      0.00000
    144       0.3035      0.00000
    145       0.3847      0.00000
    146       0.3957      0.00000
    147       0.4030      0.00000
    148       1.0409      0.00000
    149       1.2117      0.00000
    150       1.3719      0.00000
    151       1.4468      0.00000
    152       1.8469      0.00000
    153       1.9205      0.00000
    154       2.1356      0.00000
    155       2.1385      0.00000
    156       2.1411      0.00000
    157       2.7571      0.00000
    158       2.8396      0.00000
    159       3.0768      0.00000
    160       3.2916      0.00000
    161       3.3360      0.00000
    162       3.3600      0.00000
    163       3.3840      0.00000
    164       3.6002      0.00000
    165       3.7123      0.00000
    166       3.8995      0.00000
    167       3.9946      0.00000
    168       4.0741      0.00000
    169       4.2991      0.00000
    170       4.6073      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9037      2.00000
      2     -24.8998      2.00000
      3     -24.7514      2.00000
      4     -24.7490      2.00000
      5     -24.7244      2.00000
      6     -24.7178      2.00000
      7     -22.9405      2.00000
      8     -22.9366      2.00000
      9     -22.9096      2.00000
     10     -22.8607      2.00000
     11     -22.8494      2.00000
     12     -22.8160      2.00000
     13     -22.4521      2.00000
     14     -22.4448      2.00000
     15     -22.4292      2.00000
     16     -22.4290      2.00000
     17     -22.4170      2.00000
     18     -22.4095      2.00000
     19     -18.6549      2.00000
     20     -18.6292      2.00000
     21     -18.6195      2.00000
     22     -16.3761      2.00000
     23     -16.2965      2.00000
     24     -16.2580      2.00000
     25     -16.0882      2.00000
     26     -16.0838      2.00000
     27     -16.0715      2.00000
     28     -13.5749      2.00000
     29     -13.3792      2.00000
     30     -13.2205      2.00000
     31     -13.1693      2.00000
     32     -13.1574      2.00000
     33     -13.0893      2.00000
     34     -12.2750      2.00000
     35     -12.2700      2.00000
     36     -12.2056      2.00000
     37     -11.9671      2.00000
     38     -11.7011      2.00000
     39     -11.5140      2.00000
     40     -11.1439      2.00000
     41     -11.0856      2.00000
     42     -10.9287      2.00000
     43     -10.5687      2.00000
     44     -10.5562      2.00000
     45     -10.3992      2.00000
     46     -10.3356      2.00000
     47     -10.2559      2.00000
     48     -10.1341      2.00000
     49     -10.0226      2.00000
     50      -9.9821      2.00000
     51      -9.8268      2.00000
     52      -9.6918      2.00000
     53      -9.6410      2.00000
     54      -9.5747      2.00000
     55      -9.4073      2.00000
     56      -9.3891      2.00000
     57      -9.3042      2.00000
     58      -9.1191      2.00000
     59      -9.0457      2.00000
     60      -8.9333      2.00000
     61      -8.8898      2.00000
     62      -8.7467      2.00000
     63      -8.6859      2.00000
     64      -8.6751      2.00000
     65      -8.6147      2.00000
     66      -8.6057      2.00000
     67      -8.5219      2.00000
     68      -8.4148      2.00000
     69      -8.4030      2.00000
     70      -8.3632      2.00000
     71      -8.3609      2.00000
     72      -8.2770      2.00000
     73      -8.2706      2.00000
     74      -8.2241      2.00000
     75      -8.1678      2.00000
     76      -8.1360      2.00000
     77      -8.1349      2.00000
     78      -8.1149      2.00000
     79      -8.1079      2.00000
     80      -8.0363      2.00000
     81      -8.0162      2.00000
     82      -7.9727      2.00000
     83      -7.9691      2.00000
     84      -7.9270      2.00000
     85      -7.8905      2.00000
     86      -7.8742      2.00000
     87      -7.8428      2.00000
     88      -7.8077      2.00000
     89      -7.7940      2.00000
     90      -7.7523      2.00000
     91      -7.7163      2.00000
     92      -7.7151      2.00000
     93      -7.6794      2.00000
     94      -7.6538      2.00000
     95      -7.5339      2.00000
     96      -7.4717      2.00000
     97      -7.4655      2.00000
     98      -7.3194      2.00000
     99      -7.1512      2.00000
    100      -7.1032      2.00000
    101      -6.9516      2.00000
    102      -6.8445      2.00000
    103      -6.7422      2.00000
    104      -6.6963      2.00000
    105      -6.5993      2.00000
    106      -6.5812      2.00000
    107      -6.4239      2.00000
    108      -6.4160      2.00000
    109      -5.9475      2.00000
    110      -5.8903      2.00000
    111      -5.8118      2.00000
    112      -5.5800      2.00000
    113      -5.5293      2.00000
    114      -5.4793      2.00000
    115      -5.3447      2.00000
    116      -5.2762      2.00000
    117      -5.2137      2.00000
    118      -5.1124      2.00000
    119      -4.9651      2.00000
    120      -4.9149      2.00000
    121      -4.8839      2.00000
    122      -4.7976      2.00000
    123      -4.7959      2.00000
    124      -4.7384      2.00000
    125      -4.7197      2.00000
    126      -4.6612      2.00000
    127      -4.5533      2.00000
    128      -4.5255      2.00000
    129      -4.4316      2.00000
    130      -3.9449      2.00000
    131      -3.8950      2.00000
    132      -3.8459      2.00000
    133      -3.7063      2.00000
    134      -3.6517      2.00000
    135      -3.5919      2.00000
    136      -3.3122      2.00000
    137      -3.2860      2.00000
    138      -3.2423      2.00000
    139      -3.1561      2.00000
    140      -3.1393      2.00000
    141      -3.0941      2.00000
    142       0.1776      0.00000
    143       0.1934      0.00000
    144       0.2270      0.00000
    145       0.2696      0.00000
    146       0.3685      0.00000
    147       0.4046      0.00000
    148       0.8829      0.00000
    149       1.0228      0.00000
    150       1.5536      0.00000
    151       1.5952      0.00000
    152       1.6770      0.00000
    153       1.8245      0.00000
    154       1.9733      0.00000
    155       2.0326      0.00000
    156       2.0460      0.00000
    157       2.7999      0.00000
    158       2.8313      0.00000
    159       3.0027      0.00000
    160       3.2592      0.00000
    161       3.3452      0.00000
    162       3.4519      0.00000
    163       3.4834      0.00000
    164       3.6283      0.00000
    165       3.7185      0.00000
    166       4.0421      0.00000
    167       4.1499      0.00000
    168       4.2765      0.00000
    169       4.3615      0.00000
    170       4.4267      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9045      2.00000
      2     -24.8989      2.00000
      3     -24.7518      2.00000
      4     -24.7489      2.00000
      5     -24.7233      2.00000
      6     -24.7186      2.00000
      7     -22.9409      2.00000
      8     -22.9333      2.00000
      9     -22.9147      2.00000
     10     -22.8617      2.00000
     11     -22.8425      2.00000
     12     -22.8197      2.00000
     13     -22.4535      2.00000
     14     -22.4417      2.00000
     15     -22.4319      2.00000
     16     -22.4288      2.00000
     17     -22.4156      2.00000
     18     -22.4102      2.00000
     19     -18.6603      2.00000
     20     -18.6244      2.00000
     21     -18.6186      2.00000
     22     -16.3929      2.00000
     23     -16.2788      2.00000
     24     -16.2574      2.00000
     25     -16.0914      2.00000
     26     -16.0845      2.00000
     27     -16.0685      2.00000
     28     -13.6087      2.00000
     29     -13.3224      2.00000
     30     -13.2415      2.00000
     31     -13.1771      2.00000
     32     -13.1519      2.00000
     33     -13.0808      2.00000
     34     -12.2733      2.00000
     35     -12.2588      2.00000
     36     -12.2048      2.00000
     37     -12.0333      2.00000
     38     -11.6481      2.00000
     39     -11.5473      2.00000
     40     -11.1229      2.00000
     41     -11.0912      2.00000
     42     -10.8734      2.00000
     43     -10.5995      2.00000
     44     -10.5532      2.00000
     45     -10.3884      2.00000
     46     -10.3811      2.00000
     47     -10.2055      2.00000
     48     -10.1236      2.00000
     49     -10.0412      2.00000
     50      -9.9873      2.00000
     51      -9.8836      2.00000
     52      -9.7237      2.00000
     53      -9.6115      2.00000
     54      -9.5618      2.00000
     55      -9.4169      2.00000
     56      -9.3907      2.00000
     57      -9.2791      2.00000
     58      -9.1017      2.00000
     59      -9.0584      2.00000
     60      -8.9306      2.00000
     61      -8.8731      2.00000
     62      -8.7577      2.00000
     63      -8.6969      2.00000
     64      -8.6779      2.00000
     65      -8.6363      2.00000
     66      -8.5659      2.00000
     67      -8.4998      2.00000
     68      -8.4306      2.00000
     69      -8.4153      2.00000
     70      -8.3931      2.00000
     71      -8.3642      2.00000
     72      -8.2630      2.00000
     73      -8.2521      2.00000
     74      -8.2074      2.00000
     75      -8.1703      2.00000
     76      -8.1526      2.00000
     77      -8.1358      2.00000
     78      -8.1143      2.00000
     79      -8.1021      2.00000
     80      -8.0411      2.00000
     81      -8.0099      2.00000
     82      -7.9727      2.00000
     83      -7.9664      2.00000
     84      -7.9103      2.00000
     85      -7.8880      2.00000
     86      -7.8733      2.00000
     87      -7.8390      2.00000
     88      -7.8211      2.00000
     89      -7.7973      2.00000
     90      -7.7420      2.00000
     91      -7.7231      2.00000
     92      -7.7138      2.00000
     93      -7.6711      2.00000
     94      -7.6455      2.00000
     95      -7.5623      2.00000
     96      -7.4944      2.00000
     97      -7.4497      2.00000
     98      -7.3558      2.00000
     99      -7.1146      2.00000
    100      -7.0804      2.00000
    101      -6.9513      2.00000
    102      -6.8457      2.00000
    103      -6.7623      2.00000
    104      -6.7107      2.00000
    105      -6.6237      2.00000
    106      -6.5997      2.00000
    107      -6.3979      2.00000
    108      -6.3828      2.00000
    109      -5.9364      2.00000
    110      -5.8949      2.00000
    111      -5.7996      2.00000
    112      -5.5797      2.00000
    113      -5.5621      2.00000
    114      -5.5022      2.00000
    115      -5.3035      2.00000
    116      -5.2780      2.00000
    117      -5.2086      2.00000
    118      -5.1020      2.00000
    119      -5.0033      2.00000
    120      -4.9206      2.00000
    121      -4.8868      2.00000
    122      -4.7940      2.00000
    123      -4.7884      2.00000
    124      -4.7472      2.00000
    125      -4.7153      2.00000
    126      -4.6334      2.00000
    127      -4.5633      2.00000
    128      -4.5449      2.00000
    129      -4.4082      2.00000
    130      -3.9492      2.00000
    131      -3.8928      2.00000
    132      -3.8420      2.00000
    133      -3.7204      2.00000
    134      -3.6387      2.00000
    135      -3.5986      2.00000
    136      -3.3186      2.00000
    137      -3.2787      2.00000
    138      -3.2504      2.00000
    139      -3.1539      2.00000
    140      -3.1445      2.00000
    141      -3.0819      2.00000
    142       0.1693      0.00000
    143       0.1865      0.00000
    144       0.2261      0.00000
    145       0.2958      0.00000
    146       0.3564      0.00000
    147       0.4033      0.00000
    148       0.8606      0.00000
    149       1.0647      0.00000
    150       1.5243      0.00000
    151       1.5973      0.00000
    152       1.7033      0.00000
    153       1.8016      0.00000
    154       1.9552      0.00000
    155       2.0438      0.00000
    156       2.0571      0.00000
    157       2.7665      0.00000
    158       2.8579      0.00000
    159       3.0418      0.00000
    160       3.1921      0.00000
    161       3.2938      0.00000
    162       3.4439      0.00000
    163       3.4909      0.00000
    164       3.6033      0.00000
    165       3.6717      0.00000
    166       3.9314      0.00000
    167       4.0149      0.00000
    168       4.1157      0.00000
    169       4.2067      0.00000
    170       4.3725      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8613      2.00000
      2     -24.8570      2.00000
      3     -24.8004      2.00000
      4     -24.7976      2.00000
      5     -24.7112      2.00000
      6     -24.7052      2.00000
      7     -22.9706      2.00000
      8     -22.9669      2.00000
      9     -22.9259      2.00000
     10     -22.8933      2.00000
     11     -22.8657      2.00000
     12     -22.8147      2.00000
     13     -22.4420      2.00000
     14     -22.4372      2.00000
     15     -22.4204      2.00000
     16     -22.4175      2.00000
     17     -22.3817      2.00000
     18     -22.3742      2.00000
     19     -18.6347      2.00000
     20     -18.6220      2.00000
     21     -18.6180      2.00000
     22     -16.3338      2.00000
     23     -16.2939      2.00000
     24     -16.2629      2.00000
     25     -16.1084      2.00000
     26     -16.1012      2.00000
     27     -16.0879      2.00000
     28     -13.5440      2.00000
     29     -13.4666      2.00000
     30     -13.2410      2.00000
     31     -13.1722      2.00000
     32     -13.1339      2.00000
     33     -13.1063      2.00000
     34     -12.2752      2.00000
     35     -12.2720      2.00000
     36     -12.2403      2.00000
     37     -11.9183      2.00000
     38     -11.7712      2.00000
     39     -11.4732      2.00000
     40     -11.0526      2.00000
     41     -10.9576      2.00000
     42     -10.8657      2.00000
     43     -10.6010      2.00000
     44     -10.5794      2.00000
     45     -10.5027      2.00000
     46     -10.4485      2.00000
     47     -10.3217      2.00000
     48     -10.0498      2.00000
     49     -10.0152      2.00000
     50      -9.9928      2.00000
     51      -9.8673      2.00000
     52      -9.6643      2.00000
     53      -9.6186      2.00000
     54      -9.5663      2.00000
     55      -9.3327      2.00000
     56      -9.2896      2.00000
     57      -9.2316      2.00000
     58      -9.1944      2.00000
     59      -9.1755      2.00000
     60      -8.8834      2.00000
     61      -8.8763      2.00000
     62      -8.7884      2.00000
     63      -8.7405      2.00000
     64      -8.6957      2.00000
     65      -8.6179      2.00000
     66      -8.6091      2.00000
     67      -8.5511      2.00000
     68      -8.4379      2.00000
     69      -8.4078      2.00000
     70      -8.3564      2.00000
     71      -8.3216      2.00000
     72      -8.2909      2.00000
     73      -8.2787      2.00000
     74      -8.2354      2.00000
     75      -8.2181      2.00000
     76      -8.1578      2.00000
     77      -8.1164      2.00000
     78      -8.0981      2.00000
     79      -8.0846      2.00000
     80      -8.0366      2.00000
     81      -8.0259      2.00000
     82      -7.9942      2.00000
     83      -7.9860      2.00000
     84      -7.9354      2.00000
     85      -7.9178      2.00000
     86      -7.9041      2.00000
     87      -7.8434      2.00000
     88      -7.8165      2.00000
     89      -7.7718      2.00000
     90      -7.7475      2.00000
     91      -7.7418      2.00000
     92      -7.7071      2.00000
     93      -7.6849      2.00000
     94      -7.6643      2.00000
     95      -7.5522      2.00000
     96      -7.4368      2.00000
     97      -7.3696      2.00000
     98      -7.1914      2.00000
     99      -7.0927      2.00000
    100      -7.0431      2.00000
    101      -6.9031      2.00000
    102      -6.8589      2.00000
    103      -6.7072      2.00000
    104      -6.6685      2.00000
    105      -6.5954      2.00000
    106      -6.5327      2.00000
    107      -6.4716      2.00000
    108      -6.4502      2.00000
    109      -6.1733      2.00000
    110      -5.7807      2.00000
    111      -5.6093      2.00000
    112      -5.5819      2.00000
    113      -5.5426      2.00000
    114      -5.3852      2.00000
    115      -5.3568      2.00000
    116      -5.1716      2.00000
    117      -5.1307      2.00000
    118      -5.0873      2.00000
    119      -5.0514      2.00000
    120      -5.0218      2.00000
    121      -5.0013      2.00000
    122      -4.8992      2.00000
    123      -4.8918      2.00000
    124      -4.6454      2.00000
    125      -4.6371      2.00000
    126      -4.5417      2.00000
    127      -4.5177      2.00000
    128      -4.5026      2.00000
    129      -4.4553      2.00000
    130      -4.0501      2.00000
    131      -3.9980      2.00000
    132      -3.8923      2.00000
    133      -3.8238      2.00000
    134      -3.7404      2.00000
    135      -3.6217      2.00000
    136      -3.3222      2.00000
    137      -3.2947      2.00000
    138      -3.2523      2.00000
    139      -3.2206      2.00000
    140      -3.1825      2.00000
    141      -3.1360      2.00000
    142       0.1494      0.00000
    143       0.2606      0.00000
    144       0.2900      0.00000
    145       0.3815      0.00000
    146       0.4042      0.00000
    147       0.4111      0.00000
    148       1.0582      0.00000
    149       1.1749      0.00000
    150       1.3761      0.00000
    151       1.4665      0.00000
    152       1.8242      0.00000
    153       1.9311      0.00000
    154       2.1269      0.00000
    155       2.1400      0.00000
    156       2.1430      0.00000
    157       2.7608      0.00000
    158       2.8118      0.00000
    159       3.1164      0.00000
    160       3.2572      0.00000
    161       3.3290      0.00000
    162       3.3380      0.00000
    163       3.3769      0.00000
    164       3.5254      0.00000
    165       3.5807      0.00000
    166       3.7120      0.00000
    167       3.7615      0.00000
    168       3.9046      0.00000
    169       4.0490      0.00000
    170       4.3333      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8613      2.00000
      2     -24.8570      2.00000
      3     -24.8004      2.00000
      4     -24.7976      2.00000
      5     -24.7112      2.00000
      6     -24.7052      2.00000
      7     -22.9706      2.00000
      8     -22.9669      2.00000
      9     -22.9259      2.00000
     10     -22.8933      2.00000
     11     -22.8657      2.00000
     12     -22.8147      2.00000
     13     -22.4420      2.00000
     14     -22.4372      2.00000
     15     -22.4204      2.00000
     16     -22.4175      2.00000
     17     -22.3817      2.00000
     18     -22.3742      2.00000
     19     -18.6347      2.00000
     20     -18.6219      2.00000
     21     -18.6180      2.00000
     22     -16.3337      2.00000
     23     -16.2939      2.00000
     24     -16.2629      2.00000
     25     -16.1084      2.00000
     26     -16.1012      2.00000
     27     -16.0879      2.00000
     28     -13.5440      2.00000
     29     -13.4666      2.00000
     30     -13.2410      2.00000
     31     -13.1722      2.00000
     32     -13.1338      2.00000
     33     -13.1063      2.00000
     34     -12.2752      2.00000
     35     -12.2720      2.00000
     36     -12.2403      2.00000
     37     -11.9183      2.00000
     38     -11.7712      2.00000
     39     -11.4732      2.00000
     40     -11.0526      2.00000
     41     -10.9576      2.00000
     42     -10.8657      2.00000
     43     -10.6010      2.00000
     44     -10.5794      2.00000
     45     -10.5027      2.00000
     46     -10.4486      2.00000
     47     -10.3217      2.00000
     48     -10.0498      2.00000
     49     -10.0152      2.00000
     50      -9.9928      2.00000
     51      -9.8673      2.00000
     52      -9.6643      2.00000
     53      -9.6186      2.00000
     54      -9.5663      2.00000
     55      -9.3327      2.00000
     56      -9.2896      2.00000
     57      -9.2316      2.00000
     58      -9.1944      2.00000
     59      -9.1755      2.00000
     60      -8.8834      2.00000
     61      -8.8763      2.00000
     62      -8.7884      2.00000
     63      -8.7405      2.00000
     64      -8.6957      2.00000
     65      -8.6179      2.00000
     66      -8.6091      2.00000
     67      -8.5511      2.00000
     68      -8.4379      2.00000
     69      -8.4078      2.00000
     70      -8.3564      2.00000
     71      -8.3216      2.00000
     72      -8.2909      2.00000
     73      -8.2787      2.00000
     74      -8.2354      2.00000
     75      -8.2181      2.00000
     76      -8.1578      2.00000
     77      -8.1164      2.00000
     78      -8.0981      2.00000
     79      -8.0846      2.00000
     80      -8.0366      2.00000
     81      -8.0259      2.00000
     82      -7.9942      2.00000
     83      -7.9860      2.00000
     84      -7.9354      2.00000
     85      -7.9178      2.00000
     86      -7.9041      2.00000
     87      -7.8434      2.00000
     88      -7.8165      2.00000
     89      -7.7718      2.00000
     90      -7.7475      2.00000
     91      -7.7418      2.00000
     92      -7.7071      2.00000
     93      -7.6848      2.00000
     94      -7.6643      2.00000
     95      -7.5522      2.00000
     96      -7.4368      2.00000
     97      -7.3696      2.00000
     98      -7.1914      2.00000
     99      -7.0928      2.00000
    100      -7.0431      2.00000
    101      -6.9031      2.00000
    102      -6.8589      2.00000
    103      -6.7072      2.00000
    104      -6.6685      2.00000
    105      -6.5953      2.00000
    106      -6.5327      2.00000
    107      -6.4716      2.00000
    108      -6.4502      2.00000
    109      -6.1733      2.00000
    110      -5.7807      2.00000
    111      -5.6093      2.00000
    112      -5.5819      2.00000
    113      -5.5426      2.00000
    114      -5.3852      2.00000
    115      -5.3568      2.00000
    116      -5.1716      2.00000
    117      -5.1307      2.00000
    118      -5.0873      2.00000
    119      -5.0514      2.00000
    120      -5.0218      2.00000
    121      -5.0013      2.00000
    122      -4.8992      2.00000
    123      -4.8918      2.00000
    124      -4.6454      2.00000
    125      -4.6371      2.00000
    126      -4.5417      2.00000
    127      -4.5177      2.00000
    128      -4.5026      2.00000
    129      -4.4553      2.00000
    130      -4.0501      2.00000
    131      -3.9980      2.00000
    132      -3.8923      2.00000
    133      -3.8238      2.00000
    134      -3.7404      2.00000
    135      -3.6217      2.00000
    136      -3.3222      2.00000
    137      -3.2946      2.00000
    138      -3.2524      2.00000
    139      -3.2206      2.00000
    140      -3.1825      2.00000
    141      -3.1360      2.00000
    142       0.1495      0.00000
    143       0.2606      0.00000
    144       0.2900      0.00000
    145       0.3815      0.00000
    146       0.4042      0.00000
    147       0.4111      0.00000
    148       1.0582      0.00000
    149       1.1749      0.00000
    150       1.3763      0.00000
    151       1.4667      0.00000
    152       1.8244      0.00000
    153       1.9313      0.00000
    154       2.1282      0.00000
    155       2.1410      0.00000
    156       2.1447      0.00000
    157       2.7741      0.00000
    158       2.8245      0.00000
    159       3.1454      0.00000
    160       3.2874      0.00000
    161       3.3546      0.00000
    162       3.3732      0.00000
    163       3.3981      0.00000
    164       3.6366      0.00000
    165       3.7122      0.00000
    166       3.8744      0.00000
    167       3.9862      0.00000
    168       4.0490      0.00000
    169       4.4899      0.00000
    170       4.5445      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9045      2.00000
      2     -24.8989      2.00000
      3     -24.7518      2.00000
      4     -24.7489      2.00000
      5     -24.7233      2.00000
      6     -24.7186      2.00000
      7     -22.9409      2.00000
      8     -22.9333      2.00000
      9     -22.9147      2.00000
     10     -22.8617      2.00000
     11     -22.8426      2.00000
     12     -22.8197      2.00000
     13     -22.4535      2.00000
     14     -22.4416      2.00000
     15     -22.4319      2.00000
     16     -22.4288      2.00000
     17     -22.4156      2.00000
     18     -22.4102      2.00000
     19     -18.6603      2.00000
     20     -18.6244      2.00000
     21     -18.6186      2.00000
     22     -16.3929      2.00000
     23     -16.2788      2.00000
     24     -16.2574      2.00000
     25     -16.0914      2.00000
     26     -16.0844      2.00000
     27     -16.0685      2.00000
     28     -13.6087      2.00000
     29     -13.3224      2.00000
     30     -13.2415      2.00000
     31     -13.1771      2.00000
     32     -13.1519      2.00000
     33     -13.0808      2.00000
     34     -12.2733      2.00000
     35     -12.2588      2.00000
     36     -12.2047      2.00000
     37     -12.0333      2.00000
     38     -11.6481      2.00000
     39     -11.5473      2.00000
     40     -11.1229      2.00000
     41     -11.0912      2.00000
     42     -10.8734      2.00000
     43     -10.5995      2.00000
     44     -10.5532      2.00000
     45     -10.3884      2.00000
     46     -10.3811      2.00000
     47     -10.2055      2.00000
     48     -10.1236      2.00000
     49     -10.0412      2.00000
     50      -9.9873      2.00000
     51      -9.8836      2.00000
     52      -9.7237      2.00000
     53      -9.6115      2.00000
     54      -9.5618      2.00000
     55      -9.4169      2.00000
     56      -9.3907      2.00000
     57      -9.2791      2.00000
     58      -9.1017      2.00000
     59      -9.0584      2.00000
     60      -8.9306      2.00000
     61      -8.8730      2.00000
     62      -8.7577      2.00000
     63      -8.6969      2.00000
     64      -8.6778      2.00000
     65      -8.6363      2.00000
     66      -8.5659      2.00000
     67      -8.4998      2.00000
     68      -8.4306      2.00000
     69      -8.4153      2.00000
     70      -8.3932      2.00000
     71      -8.3642      2.00000
     72      -8.2630      2.00000
     73      -8.2521      2.00000
     74      -8.2074      2.00000
     75      -8.1703      2.00000
     76      -8.1526      2.00000
     77      -8.1358      2.00000
     78      -8.1144      2.00000
     79      -8.1021      2.00000
     80      -8.0411      2.00000
     81      -8.0099      2.00000
     82      -7.9727      2.00000
     83      -7.9664      2.00000
     84      -7.9103      2.00000
     85      -7.8880      2.00000
     86      -7.8733      2.00000
     87      -7.8390      2.00000
     88      -7.8211      2.00000
     89      -7.7973      2.00000
     90      -7.7420      2.00000
     91      -7.7232      2.00000
     92      -7.7138      2.00000
     93      -7.6711      2.00000
     94      -7.6455      2.00000
     95      -7.5623      2.00000
     96      -7.4943      2.00000
     97      -7.4497      2.00000
     98      -7.3558      2.00000
     99      -7.1146      2.00000
    100      -7.0804      2.00000
    101      -6.9513      2.00000
    102      -6.8457      2.00000
    103      -6.7623      2.00000
    104      -6.7107      2.00000
    105      -6.6237      2.00000
    106      -6.5997      2.00000
    107      -6.3979      2.00000
    108      -6.3827      2.00000
    109      -5.9364      2.00000
    110      -5.8949      2.00000
    111      -5.7997      2.00000
    112      -5.5797      2.00000
    113      -5.5621      2.00000
    114      -5.5022      2.00000
    115      -5.3035      2.00000
    116      -5.2780      2.00000
    117      -5.2086      2.00000
    118      -5.1020      2.00000
    119      -5.0033      2.00000
    120      -4.9206      2.00000
    121      -4.8868      2.00000
    122      -4.7940      2.00000
    123      -4.7885      2.00000
    124      -4.7472      2.00000
    125      -4.7153      2.00000
    126      -4.6334      2.00000
    127      -4.5633      2.00000
    128      -4.5449      2.00000
    129      -4.4082      2.00000
    130      -3.9493      2.00000
    131      -3.8928      2.00000
    132      -3.8420      2.00000
    133      -3.7204      2.00000
    134      -3.6387      2.00000
    135      -3.5986      2.00000
    136      -3.3186      2.00000
    137      -3.2787      2.00000
    138      -3.2504      2.00000
    139      -3.1539      2.00000
    140      -3.1445      2.00000
    141      -3.0819      2.00000
    142       0.1694      0.00000
    143       0.1865      0.00000
    144       0.2261      0.00000
    145       0.2958      0.00000
    146       0.3564      0.00000
    147       0.4033      0.00000
    148       0.8606      0.00000
    149       1.0647      0.00000
    150       1.5243      0.00000
    151       1.5973      0.00000
    152       1.7033      0.00000
    153       1.8016      0.00000
    154       1.9555      0.00000
    155       2.0441      0.00000
    156       2.0570      0.00000
    157       2.7694      0.00000
    158       2.8667      0.00000
    159       3.0532      0.00000
    160       3.1949      0.00000
    161       3.2966      0.00000
    162       3.4477      0.00000
    163       3.5142      0.00000
    164       3.6167      0.00000
    165       3.7145      0.00000
    166       4.0444      0.00000
    167       4.2068      0.00000
    168       4.3308      0.00000
    169       4.3679      0.00000
    170       4.4671      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-13.303   0.031   0.026   0.062   0.006 -13.475   0.030   0.025
  0.031 -13.315   0.026  -0.023  -0.056   0.030 -13.487   0.025
  0.026   0.026 -13.308   0.021  -0.018   0.025   0.025 -13.480
  0.062  -0.023   0.021 -13.285   0.045   0.058  -0.022   0.020
  0.006  -0.056  -0.018   0.045 -13.301   0.006  -0.053  -0.017
-13.475   0.030   0.025   0.058   0.006 -13.583   0.028   0.023
  0.030 -13.487   0.025  -0.022  -0.053   0.028 -13.593   0.024
  0.025   0.025 -13.480   0.020  -0.017   0.023   0.024 -13.587
  0.058  -0.022   0.020 -13.458   0.043   0.055  -0.021   0.019
  0.006  -0.053  -0.017   0.043 -13.474   0.005  -0.050  -0.016
  0.002  -0.005   0.000  -0.003  -0.002   0.002  -0.004   0.000
  0.003  -0.007   0.000  -0.004  -0.003   0.003  -0.006   0.000
 -0.009   0.014   0.005   0.001   0.009  -0.008   0.013   0.005
  0.001  -0.011   0.015  -0.010  -0.001   0.000  -0.010   0.014
 -0.010   0.001   0.005   0.012  -0.009  -0.009   0.000   0.004
 -0.010   0.016   0.006   0.000   0.011  -0.009   0.015   0.006
  0.000  -0.012   0.018  -0.012  -0.000   0.000  -0.011   0.016
 -0.012   0.000   0.005   0.015  -0.010  -0.011   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  4.005  -0.837   0.443   1.490   0.881  -1.967   0.799  -0.424  -1.407  -0.830   0.242  -0.079   0.017   0.164  -0.155  -0.015
 -0.837   4.490  -0.775  -0.126  -0.299   0.799  -2.425   0.741   0.104   0.264  -0.457   0.078   0.357  -0.324   0.182  -0.061
  0.443  -0.775   3.190  -0.111  -0.238  -0.425   0.741  -1.180   0.111   0.241  -0.028   0.033  -0.124   0.284  -0.119   0.017
  1.490  -0.126  -0.111   5.393   1.909  -1.408   0.104   0.111  -3.313  -1.828  -0.503   0.117   0.173  -0.268  -0.201  -0.034
  0.881  -0.299  -0.238   1.909   4.153  -0.830   0.264   0.241  -1.828  -2.106  -0.455   0.125   0.010  -0.290  -0.071   0.002
 -1.967   0.799  -0.425  -1.408  -0.830   1.932  -0.760   0.406   1.327   0.780  -0.228   0.087  -0.018  -0.152   0.151   0.012
  0.799  -2.425   0.741   0.104   0.264  -0.760   2.361  -0.707  -0.085  -0.231   0.432  -0.102  -0.335   0.306  -0.169   0.069
 -0.424   0.741  -1.180   0.111   0.241   0.406  -0.707   1.174  -0.111  -0.244   0.026  -0.033   0.115  -0.271   0.111  -0.019
 -1.407   0.104   0.111  -3.313  -1.828   1.327  -0.085  -0.111   3.237   1.748   0.480  -0.137  -0.160   0.257   0.196   0.037
 -0.830   0.264   0.241  -1.828  -2.106   0.780  -0.231  -0.244   1.748   2.064   0.440  -0.137  -0.005   0.275   0.078  -0.002
  0.242  -0.457  -0.028  -0.503  -0.455  -0.228   0.432   0.026   0.480   0.440   2.467  -0.736   0.102  -0.104   0.084  -0.038
 -0.079   0.078   0.033   0.117   0.125   0.087  -0.102  -0.033  -0.137  -0.137  -0.736   0.250  -0.044   0.046  -0.022   0.014
  0.017   0.357  -0.124   0.173   0.010  -0.018  -0.335   0.115  -0.160  -0.005   0.102  -0.044   0.304   0.060  -0.032  -0.070
  0.164  -0.324   0.284  -0.268  -0.290  -0.152   0.306  -0.271   0.257   0.275  -0.104   0.046   0.060   0.362   0.065  -0.016
 -0.155   0.182  -0.119  -0.201  -0.071   0.151  -0.169   0.111   0.196   0.078   0.084  -0.022  -0.032   0.065   0.410   0.010
 -0.015  -0.061   0.017  -0.034   0.002   0.012   0.069  -0.019   0.037  -0.002  -0.038   0.014  -0.070  -0.016   0.010   0.018
 -0.032   0.060  -0.054   0.061   0.047   0.036  -0.067   0.062  -0.068  -0.053   0.042  -0.016  -0.016  -0.090  -0.017   0.004
  0.036  -0.031   0.038   0.033   0.010  -0.039   0.035  -0.038  -0.037  -0.015  -0.024   0.007   0.010  -0.017  -0.101  -0.003


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.395   0.388   9.899  10.682
  2        0.395   0.388   9.899  10.682
  3        0.395   0.388   9.899  10.682
  4        0.395   0.388   9.899  10.682
  5        0.395   0.388   9.899  10.682
  6        0.395   0.388   9.899  10.682
  7        0.638   0.047   0.000   0.685
  8        0.638   0.046   0.000   0.684
  9        0.638   0.046   0.000   0.684
 10        0.637   0.049   0.000   0.687
 11        0.637   0.049   0.000   0.687
 12        0.637   0.049   0.000   0.687
 13        0.854   1.695   0.000   2.550
 14        0.854   1.695   0.000   2.550
 15        0.854   1.695   0.000   2.550
 16        0.854   1.695   0.000   2.550
 17        0.854   1.695   0.000   2.550
 18        0.854   1.695   0.000   2.550
 19        0.869   1.793   0.000   2.662
 20        0.869   1.793   0.000   2.662
 21        0.869   1.793   0.000   2.662
 22        0.859   1.806   0.000   2.665
 23        0.859   1.806   0.000   2.665
 24        0.859   1.806   0.000   2.665
 25        0.859   1.806   0.000   2.665
 26        0.859   1.806   0.000   2.665
 27        0.859   1.806   0.000   2.665
 28        0.862   1.691   0.000   2.552
 29        0.862   1.691   0.000   2.553
 30        0.862   1.691   0.000   2.552
 31        0.862   1.691   0.000   2.552
 32        0.862   1.691   0.000   2.552
 33        0.862   1.691   0.000   2.552
 34        0.879   1.767   0.000   2.647
 35        0.879   1.767   0.000   2.647
 36        0.879   1.767   0.000   2.647
 37        1.549   3.561   0.000   5.110
 38        1.549   3.561   0.000   5.110
 39        1.549   3.561   0.000   5.110
 40        1.549   3.561   0.000   5.110
 41        1.549   3.561   0.000   5.110
 42        1.549   3.561   0.000   5.110
 43        1.564   3.600   0.000   5.164
 44        1.564   3.600   0.000   5.164
 45        1.564   3.600   0.000   5.164
 46        1.564   3.600   0.000   5.164
 47        1.564   3.600   0.000   5.164
 48        1.564   3.600   0.000   5.164
 49        1.569   3.566   0.000   5.135
 50        1.569   3.567   0.000   5.135
 51        1.569   3.567   0.000   5.135
 52        1.569   3.567   0.000   5.135
 53        1.569   3.567   0.000   5.135
 54        1.569   3.566   0.000   5.135
------------------------------------------------
tot       54.981 108.818  59.395 223.193
 
    FORLOC:  cpu time    0.0192: real time    0.0192
    FORNL :  cpu time    2.2114: real time    2.2141
    STRESS:  cpu time    2.9901: real time    2.9951
    FORCOR:  cpu time    0.1139: real time    0.1156
    OFIELD:  cpu time    0.0005: real time    0.0012

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

         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)   -4.19945

 E6    (eV) :    -2.8541
 E8    (eV) :    -1.3453
 % E8        : 32.04
    FORVDW:  cpu time    0.1604: real time    0.1689

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   361.65979   361.65979   361.65979
  Ewald   25458.57560 -5030.68109 -4331.98137    -0.04531    -3.13021 -4603.75138
  Hartree 30249.30671  2496.14196  3132.28512     0.09829    -3.02383 -4190.49568
  E(xc)   -1351.37153 -1358.00860 -1357.85706    -0.00077     0.00008    -1.00279
  Local  -58596.40307  -456.83249 -1789.33636    -0.03714     6.15568  8778.72336
  n-local  -752.32788  -738.60913  -738.92683    -0.00531     0.00621     2.06784
  augment   342.87326   344.47024   344.43358     0.00001     0.00011     0.24101
  Kinetic  4291.33114  4384.46007  4382.35385    -0.00518    -0.01460    14.06458
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.62576    -2.54083    -2.56569    -0.00003     0.00013     0.16380
  -------------------------------------------------------------------------------------
  Total       0.01825     0.05994     0.06502     0.00457    -0.00642     0.01073
  in kB       0.02186     0.07178     0.07787     0.00547    -0.00769     0.01285
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1337.83
      direct lattice vectors                 reciprocal lattice vectors
     6.717363735  0.000231406 -1.014328018     0.148847827  0.038284054 -0.000124363
    -3.364808162 13.059201495 -7.117952523    -0.000002100  0.076575763  0.000003565
     0.012923101 -0.000709641 15.248921234     0.009900082  0.038290921  0.065571801

  length of vectors
     6.793514328 15.248931955 15.248926727     0.153692420  0.076575763  0.076575893


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.369E+02 0.289E+03 -.681E+03   0.390E+02 -.288E+03 0.679E+03   -.220E+01 -.112E+01 0.191E+01
   0.777E+02 -.732E+03 0.786E+02   -.753E+02 0.730E+03 -.791E+02   -.240E+01 0.192E+01 0.553E+00
   0.152E+03 0.443E+03 0.573E+03   -.150E+03 -.443E+03 -.572E+03   -.270E+01 -.798E+00 -.136E+01
   -.370E+02 -.289E+03 -.681E+03   0.392E+02 0.288E+03 0.679E+03   -.220E+01 0.112E+01 0.192E+01
   0.776E+02 0.732E+03 0.787E+02   -.752E+02 -.730E+03 -.792E+02   -.241E+01 -.191E+01 0.547E+00
   0.152E+03 -.443E+03 0.573E+03   -.150E+03 0.443E+03 -.572E+03   -.270E+01 0.792E+00 -.136E+01
   -.543E+02 0.366E+02 0.296E+02   0.596E+02 -.382E+02 -.313E+02   -.531E+01 0.159E+01 0.173E+01
   -.637E+02 0.675E-02 -.330E+02   0.694E+02 -.610E-02 0.340E+02   -.572E+01 -.216E-02 -.999E+00
   -.543E+02 -.365E+02 0.295E+02   0.596E+02 0.381E+02 -.312E+02   -.530E+01 -.160E+01 0.173E+01
   0.487E+02 -.500E+02 -.365E+02   -.542E+02 0.516E+02 0.383E+02   0.552E+01 -.157E+01 -.175E+01
   0.616E+02 0.130E-01 0.490E+02   -.675E+02 -.135E-01 -.499E+02   0.593E+01 -.550E-03 0.938E+00
   0.487E+02 0.499E+02 -.365E+02   -.542E+02 -.515E+02 0.382E+02   0.552E+01 0.157E+01 -.175E+01
   0.189E+02 -.112E+03 0.129E+03   -.217E+02 0.115E+03 -.133E+03   0.284E+01 -.357E+01 0.344E+01
   0.413E+01 0.169E+03 0.313E+02   -.660E+01 -.174E+03 -.322E+02   0.245E+01 0.510E+01 0.818E+00
   -.249E+02 -.571E+02 -.160E+03   0.233E+02 0.587E+02 0.165E+03   0.153E+01 -.153E+01 -.529E+01
   0.189E+02 0.112E+03 0.129E+03   -.218E+02 -.115E+03 -.133E+03   0.284E+01 0.357E+01 0.344E+01
   0.407E+01 -.169E+03 0.313E+02   -.652E+01 0.174E+03 -.321E+02   0.245E+01 -.510E+01 0.818E+00
   -.249E+02 0.572E+02 -.160E+03   0.233E+02 -.587E+02 0.166E+03   0.152E+01 0.153E+01 -.529E+01
   -.107E+03 0.372E+02 0.379E+02   0.109E+03 -.378E+02 -.386E+02   -.183E+01 0.580E+00 0.614E+00
   -.117E+03 0.739E-01 -.252E+02   0.119E+03 -.793E-01 0.256E+02   -.197E+01 -.510E-03 -.360E+00
   -.107E+03 -.367E+02 0.377E+02   0.109E+03 0.373E+02 -.383E+02   -.183E+01 -.563E+00 0.605E+00
   0.196E+02 -.148E+03 0.417E+02   -.189E+02 0.148E+03 -.422E+02   -.744E+00 -.688E+00 0.463E+00
   0.288E+02 0.112E+03 0.102E+03   -.281E+02 -.113E+03 -.103E+03   -.731E+00 0.642E+00 0.536E+00
   -.933E+01 0.354E+02 -.150E+03   0.102E+02 -.355E+02 0.151E+03   -.915E+00 0.455E-01 -.636E+00
   0.197E+02 0.147E+03 0.419E+02   -.189E+02 -.148E+03 -.423E+02   -.743E+00 0.687E+00 0.463E+00
   0.288E+02 -.112E+03 0.102E+03   -.281E+02 0.113E+03 -.103E+03   -.738E+00 -.641E+00 0.539E+00
   -.938E+01 -.356E+02 -.150E+03   0.103E+02 0.357E+02 0.151E+03   -.910E+00 -.441E-01 -.642E+00
   -.231E+02 -.239E+03 0.139E+03   0.255E+02 0.241E+03 -.144E+03   -.246E+01 -.271E+01 0.529E+01
   -.223E+02 0.235E+03 0.144E+03   0.255E+02 -.241E+03 -.145E+03   -.320E+01 0.556E+01 0.390E+00
   -.839E+02 0.320E+01 -.264E+03   0.878E+02 -.356E+00 0.268E+03   -.390E+01 -.285E+01 -.424E+01
   -.231E+02 0.238E+03 0.139E+03   0.255E+02 -.241E+03 -.144E+03   -.246E+01 0.270E+01 0.529E+01
   -.223E+02 -.235E+03 0.144E+03   0.255E+02 0.241E+03 -.145E+03   -.320E+01 -.557E+01 0.400E+00
   -.839E+02 -.335E+01 -.264E+03   0.878E+02 0.507E+00 0.268E+03   -.390E+01 0.285E+01 -.424E+01
   0.778E+02 -.125E+03 -.848E+02   -.799E+02 0.126E+03 0.856E+02   0.210E+01 -.801E+00 -.786E+00
   0.110E+03 0.415E-01 0.129E+03   -.112E+03 -.417E-01 -.130E+03   0.231E+01 0.978E-03 0.586E+00
   0.778E+02 0.125E+03 -.846E+02   -.799E+02 -.126E+03 0.854E+02   0.211E+01 0.801E+00 -.786E+00
   -.183E+02 -.100E+03 0.346E+03   0.387E+02 0.786E+02 -.336E+03   -.204E+02 0.217E+02 -.107E+02
   -.813E+02 0.344E+03 -.714E+02   0.102E+03 -.322E+03 0.805E+02   -.202E+02 -.226E+02 -.907E+01
   -.107E+03 -.244E+03 -.244E+03   0.122E+03 0.243E+03 0.215E+03   -.146E+02 0.906E+00 0.281E+02
   -.183E+02 0.101E+03 0.346E+03   0.387E+02 -.789E+02 -.336E+03   -.204E+02 -.217E+02 -.107E+02
   -.813E+02 -.344E+03 -.715E+02   0.101E+03 0.322E+03 0.806E+02   -.202E+02 0.226E+02 -.910E+01
   -.107E+03 0.244E+03 -.243E+03   0.122E+03 -.243E+03 0.215E+03   -.146E+02 -.908E+00 0.281E+02
   -.706E+01 -.190E+03 0.111E+03   0.234E+02 0.166E+03 -.937E+02   -.164E+02 0.244E+02 -.176E+02
   -.709E+01 0.189E+03 0.113E+03   0.222E+02 -.160E+03 -.104E+03   -.152E+02 -.294E+02 -.901E+01
   -.561E+02 0.580E+00 -.213E+03   0.649E+02 -.552E+01 0.180E+03   -.879E+01 0.496E+01 0.327E+02
   -.743E+01 0.191E+03 0.111E+03   0.239E+02 -.166E+03 -.932E+02   -.165E+02 -.244E+02 -.176E+02
   -.696E+01 -.189E+03 0.112E+03   0.220E+02 0.160E+03 -.103E+03   -.151E+02 0.294E+02 -.908E+01
   -.561E+02 -.713E+00 -.213E+03   0.648E+02 0.564E+01 0.180E+03   -.880E+01 -.495E+01 0.327E+02
   0.892E+02 -.588E+03 0.864E+02   -.123E+03 0.615E+03 -.821E+02   0.333E+02 -.274E+02 -.430E+01
   0.143E+03 0.380E+03 0.443E+03   -.180E+03 -.394E+03 -.461E+03   0.367E+02 0.144E+02 0.181E+02
   -.891E+01 0.208E+03 -.563E+03   -.207E+02 -.221E+03 0.592E+03   0.296E+02 0.131E+02 -.289E+02
   0.892E+02 0.588E+03 0.867E+02   -.123E+03 -.615E+03 -.824E+02   0.333E+02 0.274E+02 -.428E+01
   0.143E+03 -.379E+03 0.443E+03   -.180E+03 0.394E+03 -.461E+03   0.367E+02 -.143E+02 0.181E+02
   -.895E+01 -.208E+03 -.563E+03   -.206E+02 0.222E+03 0.592E+03   0.296E+02 -.131E+02 -.289E+02
 -----------------------------------------------------------------------------------------------
   0.149E+02 -.749E-01 -.229E+01   -.554E-12 -.341E-12 0.341E-12   -.149E+02 0.768E-01 0.229E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.13156      3.99932      8.71152        -0.005576      0.000634     -0.002502
      4.15609      5.44310      6.77322        -0.005618     -0.002165      0.003544
      1.82534      3.61602      6.50643        -0.004236      0.002471      0.002279
      3.22094      9.05908      0.58040        -0.006338      0.001207     -0.001972
      0.79100      7.61562     -0.34343        -0.004311      0.002451      0.001905
     -1.53927      9.44245     -0.61064        -0.004751     -0.002399      0.002770
      3.28927      6.28261      3.17174         0.018357      0.002221     -0.001598
      1.67675      0.00009      7.65863         0.014143     -0.001538     -0.008503
     -0.07555      6.77506     -3.94461         0.015056     -0.006452     -0.000503
     -1.26184      7.57678      4.61455         0.024875     -0.005879     -0.007040
      0.14307     13.05894     -1.24351         0.023609     -0.001157      0.003041
      2.10244      5.48319     11.73106         0.022188      0.005238     -0.007635
      1.82265      6.10646      4.73373        -0.011267     -0.000968      0.008269
     -0.06407      1.23565      7.40660        -0.018891      0.008438     -0.004857
      4.86793      5.71570      9.73414        -0.002828     -0.006269     -0.001402
     -1.54245      6.95194     -2.38337        -0.016343     -0.002874      0.013234
      3.28849     11.82294     -0.72528        -0.003652     -0.003697     -0.004239
      1.50300      7.34247      2.61685        -0.012199      0.005232     -0.002477
      2.29318      6.58090      3.49629         0.008393      0.013167      0.005904
      0.60340     -0.00025      7.47232         0.012872     -0.005832     -0.006288
     -1.05885      6.47582     11.62871         0.014210     -0.005174     -0.003369
      0.49829      6.49122      5.14596        -0.002388      0.000577      0.010317
      5.23189      1.22522      6.16514        -0.005609      0.003870     -0.004881
      3.54616      5.34251     10.16394        -0.013051     -0.005352      0.009814
      3.84997      6.56853     -2.98602        -0.002879     -0.001527      0.008360
      1.86744     11.83343     -0.95263        -0.014229      0.002663     -0.005699
      0.18139      7.71663      3.04730        -0.004217      0.008847     -0.005170
     -0.17530      6.00224      6.35061        -0.010676      0.000463      0.001369
      4.37726      2.41422      6.17031        -0.001401     -0.002132     -0.001199
      2.56513      4.64259      9.33268        -0.008842     -0.002767     -0.010624
      3.17658      7.05696     -1.78096        -0.002396     -0.003413     -0.001033
      1.01285     10.64476     -0.94679        -0.007754     -0.011803      0.003782
     -0.79969      8.41658      2.21566        -0.010605      0.000041      0.003850
     -0.25701      7.29855      4.30039        -0.003362      0.001687      0.001643
      1.21981     13.05890     -1.08160         0.007122      0.000813     -0.001919
      3.10729      5.76109     11.41698         0.006617     -0.001829     -0.002117
      2.58883      5.27463      5.45481         0.013444     -0.008125      0.005010
      0.62446      2.36813      7.61206         0.011951      0.013916      0.006010
     -1.37572      5.41471      9.53022         0.007607     -0.001541     -0.014968
     -0.77596      7.78315     -1.66199         0.011881      0.013485      0.006487
     -2.74007     10.69040      0.49495         0.010317     -0.012439      0.004003
      1.97635      7.64308      1.39842         0.010227      0.001894     -0.011546
      0.36511      5.02625      7.00367        -0.019357     -0.011833     -0.010421
      4.88157      3.53182      6.57974        -0.010678     -0.004694      0.024408
      2.81659      4.50121      8.07244        -0.015201      0.018633     -0.000566
      3.71785      8.03161     -1.12669        -0.016641      0.016936     -0.013186
      1.51672      9.52744     -0.53550        -0.012388      0.007254      0.019538
     -0.54822      8.55765      0.95554        -0.017697     -0.017458     -0.001411
     -1.29205      6.51513      6.70645         0.009557      0.000397     -0.014686
      3.15286      2.31765      5.81282         0.003367     -0.012205      0.002902
      1.47335      4.22579      9.85298         0.007164      0.009136      0.009091
      2.05984      6.54413     -1.42564         0.002222     -0.002068     -0.012687
     -0.21156     10.74066     -1.30471         0.007468      0.013192      0.002482
     -1.89155      8.83338      2.73620         0.012731     -0.011273      0.004487
 -----------------------------------------------------------------------------------
    total drift:                                0.008144      0.001836     -0.000165


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -377.05448826 eV

  energy  without entropy=     -377.05448826  energy(sigma->0) =     -377.05448826
 


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


    POTLOK:  cpu time    0.4088: real time    0.4109


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


 stress matrix after NEB project (eV)
      0.01825      0.00457      0.01073
      0.00457      0.05994     -0.00642
      0.01073     -0.00642      0.06502
  FORCES: max atom, RMS     0.027159    0.016058
  FORCE total and by dimension    0.118002    0.024875
  Stress total and by dimension    0.092240    0.065025
 writing wavefunctions
     LOOP+:  cpu time   26.8426: real time   27.0641
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.395   0.388   9.899  10.682
  2        0.395   0.388   9.899  10.682
  3        0.395   0.388   9.899  10.682
  4        0.395   0.388   9.899  10.682
  5        0.395   0.388   9.899  10.682
  6        0.395   0.388   9.899  10.682
  7        0.638   0.047   0.000   0.685
  8        0.638   0.046   0.000   0.684
  9        0.638   0.046   0.000   0.684
 10        0.637   0.049   0.000   0.687
 11        0.637   0.049   0.000   0.687
 12        0.637   0.049   0.000   0.687
 13        0.854   1.695   0.000   2.550
 14        0.854   1.695   0.000   2.550
 15        0.854   1.695   0.000   2.550
 16        0.854   1.695   0.000   2.550
 17        0.854   1.695   0.000   2.550
 18        0.854   1.695   0.000   2.550
 19        0.869   1.793   0.000   2.662
 20        0.869   1.793   0.000   2.662
 21        0.869   1.793   0.000   2.662
 22        0.859   1.806   0.000   2.665
 23        0.859   1.806   0.000   2.665
 24        0.859   1.806   0.000   2.665
 25        0.859   1.806   0.000   2.665
 26        0.859   1.806   0.000   2.665
 27        0.859   1.806   0.000   2.665
 28        0.862   1.691   0.000   2.552
 29        0.862   1.691   0.000   2.553
 30        0.862   1.691   0.000   2.552
 31        0.862   1.691   0.000   2.552
 32        0.862   1.691   0.000   2.552
 33        0.862   1.691   0.000   2.552
 34        0.879   1.767   0.000   2.647
 35        0.879   1.767   0.000   2.647
 36        0.879   1.767   0.000   2.647
 37        1.549   3.561   0.000   5.110
 38        1.549   3.561   0.000   5.110
 39        1.549   3.561   0.000   5.110
 40        1.549   3.561   0.000   5.110
 41        1.549   3.561   0.000   5.110
 42        1.549   3.561   0.000   5.110
 43        1.564   3.600   0.000   5.164
 44        1.564   3.600   0.000   5.164
 45        1.564   3.600   0.000   5.164
 46        1.564   3.600   0.000   5.164
 47        1.564   3.600   0.000   5.164
 48        1.564   3.600   0.000   5.164
 49        1.569   3.566   0.000   5.135
 50        1.569   3.567   0.000   5.135
 51        1.569   3.567   0.000   5.135
 52        1.569   3.567   0.000   5.135
 53        1.569   3.567   0.000   5.135
 54        1.569   3.566   0.000   5.135
------------------------------------------------
tot       54.981 108.818  59.395 223.193
 

 total amount of memory used by VASP on root node    91723. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19808. kBytes
   fftplans  :       5986. kBytes
   grid      :      11815. kBytes
   one-center:         93. kBytes
   wavefun   :      24021. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       61.891
                            User time (sec):       60.079
                          System time (sec):        1.811
                         Elapsed time (sec):       64.568
  
                   Maximum memory used (kb):      214500.
                   Average memory used (kb):           0.
  
                          Minor page faults:        60246
                          Major page faults:            9
                 Voluntary context switches:        24559
