 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:45:23
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 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 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 N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      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
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  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
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.676-  18 1.09  39 1.16
   2  0.000  0.000  0.585-  23 1.09  47 1.16
   3  0.500  0.500  0.631-  31 1.09  34 1.16
   4  0.500  0.500  0.540-  19 1.09  37 1.16
   5  0.000  0.000  0.494-  20 1.09  40 1.16
   6  0.500  0.500  0.494-  24 1.09  36 1.16
   7  0.000  0.000  0.449-  25 1.09  42 1.16
   8  0.000  0.000  0.540-  28 1.09  38 1.16
   9  0.500  0.500  0.449-  32 1.09  41 1.16
  10  0.000  0.000  0.403-  29 1.09  44 1.16
  11  0.000  0.000  0.631-  26 1.09  33 1.16
  12  0.500  0.500  0.585-  27 1.09  35 1.16
  13  0.500  0.500  0.358-  21 1.09  45 1.16
  14  0.500  0.500  0.403-  17 1.09  43 1.16
  15  0.000  0.000  0.358-  30 1.09  46 1.16
  16  0.500  0.500  0.676-  22 1.09  48 1.16
  17  0.500  0.500  0.415-  14 1.09
  18  0.000  0.000  0.688-   1 1.09
  19  0.500  0.500  0.551-   4 1.09
  20  0.000  0.000  0.506-   5 1.09
  21  0.500  0.500  0.369-  13 1.09
  22  0.500  0.500  0.688-  16 1.09
  23  0.000  0.000  0.597-   2 1.09
  24  0.500  0.500  0.506-   6 1.09
  25  0.000  0.000  0.460-   7 1.09
  26  0.000  0.000  0.642-  11 1.09
  27  0.500  0.500  0.597-  12 1.09
  28  0.000  0.000  0.551-   8 1.09
  29  0.000  0.000  0.415-  10 1.09
  30  0.000  0.000  0.369-  15 1.09
  31  0.500  0.500  0.642-   3 1.09
  32  0.500  0.500  0.460-   9 1.09
  33  0.000  0.000  0.618-  11 1.16
  34  0.500  0.500  0.618-   3 1.16
  35  0.500  0.500  0.573-  12 1.16
  36  0.500  0.500  0.482-   6 1.16
  37  0.500  0.500  0.527-   4 1.16
  38  0.000  0.000  0.527-   8 1.16
  39  0.000  0.000  0.664-   1 1.16
  40  0.000  0.000  0.482-   5 1.16
  41  0.500  0.500  0.436-   9 1.16
  42  0.000  0.000  0.436-   7 1.16
  43  0.500  0.500  0.391-  14 1.16
  44  0.000  0.000  0.391-  10 1.16
  45  0.500  0.500  0.345-  13 1.16
  46  0.000  0.000  0.345-  15 1.16
  47  0.000  0.000  0.573-   2 1.16
  48  0.500  0.500  0.664-  16 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    10.9720975768
 COS(beta)  =    -0.0378041611
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.4250126589,   0.0000000000, -64.1008584353)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    10.9720975768
 COS(beta)  =    -0.0378041611
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   2.4250126589,   0.0000000000,  64.1008584353)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    10.9720975768
 COS(beta)  =    -0.0378041611
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   2.4250126589,   0.0000000000,  64.1008584353)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     2 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     891.2830

  direct lattice vectors                    reciprocal lattice vectors
    -2.923174542  2.378302264  0.000000000    -0.171046919  0.210234001  0.006470911
    -2.923174542 -2.378302264  0.000000000    -0.171046919 -0.210234001  0.006470911
     2.425012659  0.000000000 64.100858435     0.000000000  0.000000000  0.015600415

  length of vectors
     3.768457384  3.768457384 64.146712609     0.271103774  0.271103774  0.015600415

  position of ions in fractional coordinates (direct lattice)
     0.115327773  0.115327773  0.676277314
     0.022520736  0.022520736  0.585210061
     0.568924255  0.568924255  0.630743688
     0.476117218  0.476117218  0.539676435
     0.929713699  0.929713699  0.494142808
     0.383310180  0.383310180  0.448609182
     0.836906662  0.836906662  0.403075555
     0.290503143  0.290503143  0.357541929
     0.977479264  0.977479264  0.414789939
     0.255900375  0.255900375  0.687991698
     0.616689820  0.616689820  0.551390818
     0.070286301  0.070286301  0.505857192
     0.431075745  0.431075745  0.369256312
     0.163093338  0.163093338  0.596924445
     0.523882782  0.523882782  0.460323565
     0.709496857  0.709496857  0.642458071
     0.419665523  0.419665523  0.618305460
     0.873262004  0.873262004  0.572771834
     0.780454967  0.780454967  0.481704581
     0.326858485  0.326858485  0.527238207
     0.966069041  0.966069041  0.663839087
     0.234051448  0.234051448  0.436170954
     0.687647930  0.687647930  0.390637327
     0.141244411  0.141244411  0.345103701

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          11
                 4           8
                 5           5
                 6           7
                 7          10
                 8          15
                 9          29
                10          18
                11          28
                12          20
                13          30
                14          23
                15          25
                16          26
                17          33
                18          47
                19          40
                20          38
                21          39
                22          42
                23          44
                24          46

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034209384  0.000000000  0.036146814     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015600415     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.015600415

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209  0.000000  0.036147      2.000000
  0.068419  0.000000  0.072294      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.034209  0.042047  0.036147      4.000000
  0.068419  0.042047  0.072294      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.034209  0.084094  0.036147      4.000000
  0.068419  0.084094  0.072294      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    108
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19284
   dimension x,y,z NGX =    60 NGY =   48 NGZ =  960
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 1920
   support grid    NGXF=   120 NGYF=   96 NGZF= 1920
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 17.11 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 34.23 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 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 =      1    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
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 11.64228.11*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   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
 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   =      2    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 = 0.13E+47 mass=  -0.781E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     160.0000    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;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.23E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      37.14       250.61
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.732993  1.385155  7.310114  0.537278
  Thomas-Fermi vector in A             =   1.825592
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    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
   LIBXC   =     F    Libxc                    
   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
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     1782.57
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -67.731176339  0.000000000 64.100858435     0.000000000  0.000000000  0.015600415

  length of vectors
     5.846349083  4.756604528 93.254663693     0.248841019  0.210234001  0.015600415


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1782.57
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -67.731176339  0.000000000 64.100858435     0.000000000  0.000000000  0.015600415

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938  0.00000000  0.03614681       0.080
   0.06841877  0.00000000  0.07229363       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.03420938  0.04204680  0.03614681       0.160
   0.06841877  0.04204680  0.07229363       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.03420938  0.08409360  0.03614681       0.160
   0.06841877  0.08409360  0.07229363       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.67627731
   0.00000000  0.00000000  0.58521006
   0.50000000  0.50000000  0.63074369
   0.50000000  0.50000000  0.53967643
   0.00000000  0.00000000  0.49414281
   0.50000000  0.50000000  0.49414281
   0.00000000  0.00000000  0.44860918
   0.00000000  0.00000000  0.53967643
   0.50000000  0.50000000  0.44860918
   0.00000000  0.00000000  0.40307556
   0.00000000  0.00000000  0.63074369
   0.50000000  0.50000000  0.58521006
   0.50000000  0.50000000  0.35754193
   0.50000000  0.50000000  0.40307556
   0.00000000  0.00000000  0.35754193
   0.50000000  0.50000000  0.67627731
   0.50000000  0.50000000  0.41478994
   0.00000000  0.00000000  0.68799170
   0.50000000  0.50000000  0.55139082
   0.00000000  0.00000000  0.50585719
   0.50000000  0.50000000  0.36925631
   0.50000000  0.50000000  0.68799170
   0.00000000  0.00000000  0.59692444
   0.50000000  0.50000000  0.50585719
   0.00000000  0.00000000  0.46032357
   0.00000000  0.00000000  0.64245807
   0.50000000  0.50000000  0.59692444
   0.00000000  0.00000000  0.55139082
   0.00000000  0.00000000  0.41478994
   0.00000000  0.00000000  0.36925631
   0.50000000  0.50000000  0.64245807
   0.50000000  0.50000000  0.46032357
   0.00000000  0.00000000  0.61830546
   0.50000000  0.50000000  0.61830546
   0.50000000  0.50000000  0.57277183
   0.50000000  0.50000000  0.48170458
   0.50000000  0.50000000  0.52723821
   0.00000000  0.00000000  0.52723821
   0.00000000  0.00000000  0.66383909
   0.00000000  0.00000000  0.48170458
   0.50000000  0.50000000  0.43617095
   0.00000000  0.00000000  0.43617095
   0.50000000  0.50000000  0.39063733
   0.00000000  0.00000000  0.39063733
   0.50000000  0.50000000  0.34510370
   0.00000000  0.00000000  0.34510370
   0.00000000  0.00000000  0.57277183
   0.50000000  0.50000000  0.66383909
 
 position of ions in cartesian coordinates  (Angst):
 -45.80505804  0.00000000 43.34995640
 -39.63696586  0.00000000 37.51246730
 -39.79783741  2.37830226 40.43121185
 -33.62974523  2.37830226 34.59372275
 -33.46887368  0.00000000 31.67497820
 -30.54569914  2.37830226 31.67497820
 -30.38482759  0.00000000 28.75623365
 -36.55291977  0.00000000 34.59372275
 -27.46165305  2.37830226 28.75623365
 -27.30078150  0.00000000 25.83748910
 -42.72101195  0.00000000 40.43121185
 -36.71379132  2.37830226 37.51246730
 -21.29356087  2.37830226 22.91874455
 -24.37760696  2.37830226 25.83748910
 -24.21673541  0.00000000 22.91874455
 -42.88188350  2.37830226 43.34995640
 -25.17103594  2.37830226 26.58839114
 -46.59848701  0.00000000 44.10085844
 -34.42317420  2.37830226 35.34462479
 -34.26230266  0.00000000 32.42588024
 -22.08698985  2.37830226 23.66964659
 -43.67531247  2.37830226 44.10085844
 -40.43039484  0.00000000 38.26336934
 -31.33912812  2.37830226 32.42588024
 -31.17825657  0.00000000 29.50713569
 -43.51444092  0.00000000 41.18211389
 -37.50722029  2.37830226 38.26336934
 -37.34634875  0.00000000 35.34462479
 -28.09421048  0.00000000 26.58839114
 -25.01016439  0.00000000 23.66964659
 -40.59126638  2.37830226 41.18211389
 -28.25508203  2.37830226 29.50713569
 -41.87855616  0.00000000 39.63391077
 -38.95538162  2.37830226 39.63391077
 -35.87133553  2.37830226 36.71516623
 -29.70324335  2.37830226 30.87767713
 -32.78728944  2.37830226 33.79642168
 -35.71046398  0.00000000 33.79642168
 -44.96260225  0.00000000 42.55265532
 -32.62641789  0.00000000 30.87767713
 -26.61919726  2.37830226 27.95893258
 -29.54237180  0.00000000 27.95893258
 -23.53515117  2.37830226 25.04018803
 -26.45832571  0.00000000 25.04018803
 -20.45110508  2.37830226 22.12144348
 -23.37427962  0.00000000 22.12144348
 -38.79451007  0.00000000 36.71516623
 -42.03942770  2.37830226 42.55265532
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  109511
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  109426
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  109270
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  109391
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  109309
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  109284
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  109160
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  109206
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  109258

 maximum and minimum number of plane-waves per node :     27479    27246

 maximum number of plane-waves:    109511
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   11   IZMAX=  228
   IXMIN=  -14   IYMIN=  -12   IZMIN= -228


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


 total amount of memory used by VASP MPI-rank0   396942. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      68590. kBytes
   fftplans  :      69043. kBytes
   grid      :     122105. kBytes
   one-center:         36. kBytes
   wavefun   :     107168. kBytes
 
     INWAV:  cpu time      5.2028: real time      5.2454
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =455
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 303485 points

 initial charge density was supplied:
 number of electron     160.0000003 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1511 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.146
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 2x 1x18

    FEWALD:  cpu time      0.0024: real time      0.0024


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      1.0544: real time      1.0607
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.5973: real time     38.9346
 BZINTS: Fermi energy:   -4.613481;  160.000000 electrons
         Band energy:-0.199195E+04;  BLOECHL correction:   -0.010953
       DOS:  cpu time      0.0126: real time      0.0127
    CHARGE:  cpu time      2.9592: real time      2.9868
    MIXING:  cpu time      0.0374: real time      0.0376
    --------------------------------------------
      LOOP:  cpu time     42.6664: real time     43.0379

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.3164949E+03  (-0.2156524E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6926260 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939272      0.000000     -0.888928 electrons x Angstroem
 Tr[quadrupol]     -1063.045933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129657 eV
 added-field ion interaction         23.234683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14187E-02    rms(broyden)= 0.14187E-02
  rms(prec ) = 0.17026E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.04455193
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.87386493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81265739
  PAW double counting   =     14411.24574786   -14444.46753320
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1991.94527319
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49494082 eV

  energy without entropy =     -316.49494082  energy(sigma->0) =     -316.49494082


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




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


    POTLOK:  cpu time      1.0449: real time      1.0519
    SETDIJ:  cpu time      0.3261: real time      0.3275
     EDDAV:  cpu time     39.1189: real time     39.4638
 BZINTS: Fermi energy:   -4.609594;  160.000000 electrons
         Band energy:-0.199191E+04;  BLOECHL correction:   -0.011694
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      2.7952: real time      2.8154
    MIXING:  cpu time      0.0413: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time     43.3384: real time     43.7123

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.1058074E-02  (-0.2549128E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6914351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939983      0.000000     -0.889601 electrons x Angstroem
 Tr[quadrupol]     -1063.051292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129854 eV
 added-field ion interaction         23.252278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60673E-02    rms(broyden)= 0.60673E-02
  rms(prec ) = 0.80049E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1454
  0.1454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.06195050
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.93027222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81446695
  PAW double counting   =     14411.38904302   -14444.61102507
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1991.90893540
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49599889 eV

  energy without entropy =     -316.49599889  energy(sigma->0) =     -316.49599889


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




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


    POTLOK:  cpu time      1.0451: real time      1.0520
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     33.5811: real time     33.8647
 BZINTS: Fermi energy:   -4.613030;  160.000000 electrons
         Band energy:-0.199194E+04;  BLOECHL correction:   -0.011054
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      2.7860: real time      2.8082
    MIXING:  cpu time      0.0400: real time      0.0403
    --------------------------------------------
      LOOP:  cpu time     37.4685: real time     37.7815

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.9350286E-03  (-0.1319046E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6924453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939382      0.000000     -0.889032 electrons x Angstroem
 Tr[quadrupol]     -1063.047964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129688 eV
 added-field ion interaction         23.237403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55805E-03    rms(broyden)= 0.55794E-03
  rms(prec ) = 0.58360E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4717
  0.7985  0.1448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.04724128
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.88657203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81261935
  PAW double counting   =     14411.27714429   -14444.49896041
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1991.93530965
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49506386 eV

  energy without entropy =     -316.49506386  energy(sigma->0) =     -316.49506386


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




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


    POTLOK:  cpu time      1.0479: real time      1.0545
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     29.1973: real time     29.4558
 BZINTS: Fermi energy:   -4.612931;  160.000000 electrons
         Band energy:-0.199193E+04;  BLOECHL correction:   -0.011073
       DOS:  cpu time      0.0118: real time      0.0119
    CHARGE:  cpu time      2.7875: real time      2.8081
    MIXING:  cpu time      0.0387: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time     33.0879: real time     33.3740

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2590122E-04  (-0.2520226E-06)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6924338 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939400      0.000000     -0.889049 electrons x Angstroem
 Tr[quadrupol]     -1063.048599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129693 eV
 added-field ion interaction         23.237849 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25263E-03    rms(broyden)= 0.25262E-03
  rms(prec ) = 0.25674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  0.1446  0.8543  1.5167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.04768231
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.88865740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81254408
  PAW double counting   =     14411.28059087   -14444.50238646
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1991.93363649
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49508976 eV

  energy without entropy =     -316.49508976  energy(sigma->0) =     -316.49508976


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




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


    POTLOK:  cpu time      1.0469: real time      1.0541
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     27.8931: real time     28.1488
 BZINTS: Fermi energy:   -4.612981;  160.000000 electrons
         Band energy:-0.199193E+04;  BLOECHL correction:   -0.011064
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      2.7916: real time      2.8124
    MIXING:  cpu time      0.0393: real time      0.0395
    --------------------------------------------
      LOOP:  cpu time     31.7875: real time     32.0713

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) : 0.1387703E-04  (-0.8738924E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6924358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939382      0.000000     -0.889032 electrons x Angstroem
 Tr[quadrupol]     -1063.049448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129688 eV
 added-field ion interaction         23.237423 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11643E-03    rms(broyden)= 0.11643E-03
  rms(prec ) = 0.14091E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9165
  1.8243  0.1445  0.8487  0.8487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.04726046
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.89254855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81246910
  PAW double counting   =     14411.24155066   -14444.46335023
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1991.92923064
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49507589 eV

  energy without entropy =     -316.49507589  energy(sigma->0) =     -316.49507589


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




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      1.0478: real time      1.0546
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     26.6847: real time     26.9109
 BZINTS: Fermi energy:   -4.612953;  160.000000 electrons
         Band energy:-0.199192E+04;  BLOECHL correction:   -0.011073
       DOS:  cpu time      0.0122: real time      0.0122
    CHARGE:  cpu time      2.7825: real time      2.8049
    MIXING:  cpu time      0.0410: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time     30.5738: real time     30.8296

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1150148E-04  (-0.2199807E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6924331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939389      0.000000     -0.889038 electrons x Angstroem
 Tr[quadrupol]     -1063.050191

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129690 eV
 added-field ion interaction         23.237580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48554E-04    rms(broyden)= 0.48552E-04
  rms(prec ) = 0.56251E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9779
  0.1445  1.7415  1.0570  1.0570  0.8896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.04741644
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.89748061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81249573
  PAW double counting   =     14411.24167277   -14444.46345874
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1991.92450630
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49508739 eV

  energy without entropy =     -316.49508739  energy(sigma->0) =     -316.49508739


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




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      1.0460: real time      1.0523
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     26.9279: real time     27.1708
 BZINTS: Fermi energy:   -4.612976;  160.000000 electrons
         Band energy:-0.199192E+04;  BLOECHL correction:   -0.011073
       DOS:  cpu time      0.0122: real time      0.0123
    --------------------------------------------
      LOOP:  cpu time     27.9907: real time     28.2400

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.6827868E-06  (-0.5174239E-08)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6924331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939386      0.000000     -0.889036 electrons x Angstroem
 Tr[quadrupol]     -1063.050882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129689 eV
 added-field ion interaction         23.237526 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        87.04736274
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.90184595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81250568
  PAW double counting   =     14411.23977114   -14444.46156682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1991.92008682
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49508671 eV

  energy without entropy =     -316.49508671  energy(sigma->0) =     -316.49508671


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.2862       2 -61.1819       3 -62.1536       4 -60.2144       5 -59.2463
       6 -59.2463       7 -58.2779       8 -60.2144       9 -58.2779      10 -57.3110
      11 -62.1536      12 -61.1819      13 -56.4278      14 -57.3110      15 -56.4278
      16 -63.2862      17 -41.2211      18 -47.4105      19 -44.1256      20 -43.1578
      21 -40.2256      22 -47.4105      23 -45.0930      24 -43.1578      25 -42.1893
      26 -46.0709      27 -45.0930      28 -44.1256      29 -41.2211      30 -40.2256
      31 -46.0709      32 -42.1893      33 -75.7365      34 -75.7365      35 -74.7658
      36 -72.8303      37 -73.7983      38 -73.7983      39 -76.7686      40 -72.8303
      41 -71.8618      42 -71.8618      43 -70.8968      44 -70.8968      45 -70.0221
      46 -70.0221      47 -74.7658      48 -76.7686
 
 
 
 E-fermi :  -4.6130     XC(G=0):  -2.9533     alpha+bet : -1.7829

 Fermi energy:        -4.6129764198

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0034      2.00000
      2     -25.8696      2.00000
      3     -24.9435      2.00000
      4     -24.8124      2.00000
      5     -23.9725      2.00000
      6     -23.8416      2.00000
      7     -23.0050      2.00000
      8     -22.8741      2.00000
      9     -22.0370      2.00000
     10     -21.9061      2.00000
     11     -21.0685      2.00000
     12     -20.9376      2.00000
     13     -20.1011      2.00000
     14     -19.9702      2.00000
     15     -19.1911      2.00000
     16     -19.0767      2.00000
     17     -17.6527      2.00000
     18     -17.6388      2.00000
     19     -16.5920      2.00000
     20     -16.5420      2.00000
     21     -15.6139      2.00000
     22     -15.5635      2.00000
     23     -14.6461      2.00000
     24     -14.5957      2.00000
     25     -13.6782      2.00000
     26     -13.6278      2.00000
     27     -12.7097      2.00000
     28     -12.6593      2.00000
     29     -12.4538      2.00000
     30     -12.2709      2.00000
     31     -12.2476      2.00000
     32     -12.0498      2.00000
     33     -11.7406      2.00000
     34     -11.6903      2.00000
     35     -11.6897      2.00000
     36     -11.5897      2.00000
     37     -11.3584      2.00000
     38     -11.1738      2.00000
     39     -11.1642      2.00000
     40     -10.9606      2.00000
     41     -10.7282      2.00000
     42     -10.6555      2.00000
     43     -10.5904      2.00000
     44     -10.5049      2.00000
     45     -10.3817      2.00000
     46     -10.1996      2.00000
     47     -10.1885      2.00000
     48      -9.9838      2.00000
     49      -9.6168      2.00000
     50      -9.5326      2.00000
     51      -9.4138      2.00000
     52      -9.2318      2.00000
     53      -9.2208      2.00000
     54      -9.0160      2.00000
     55      -8.6492      2.00000
     56      -8.5650      2.00000
     57      -8.4457      2.00000
     58      -8.2637      2.00000
     59      -8.2527      2.00000
     60      -8.0479      2.00000
     61      -7.6812      2.00000
     62      -7.5970      2.00000
     63      -7.4755      2.00000
     64      -7.2946      2.00000
     65      -7.2842      2.00000
     66      -7.0789      2.00000
     67      -6.7126      2.00000
     68      -6.6285      2.00000
     69      -6.4742      2.00000
     70      -6.3126      2.00000
     71      -6.3053      2.00000
     72      -6.0977      2.00000
     73      -5.7413      2.00000
     74      -5.6596      2.00000
     75      -5.2849      2.00000
     76      -5.2231      2.00000
     77      -5.0829      2.00000
     78      -4.7909      2.00000
     79      -4.7461      2.00000
     80      -4.6824      2.00000
     81      -4.6265      1.84891
     82      -4.3516      0.00000
     83      -4.1347      0.00000
     84      -3.9574      0.00000
     85      -3.5995      0.00000
     86      -3.4945      0.00000
     87      -3.1889      0.00000
     88      -3.0470      0.00000
     89      -3.0459      0.00000
     90      -2.8057      0.00000
     91      -2.6236      0.00000
     92      -2.3002      0.00000
     93      -2.1846      0.00000
     94      -2.1164      0.00000
     95      -2.0748      0.00000
     96      -1.9548      0.00000
     97      -1.7068      0.00000
     98      -1.2815      0.00000
     99      -1.2334      0.00000
    100      -1.1461      0.00000
    101      -1.1073      0.00000
    102      -0.7424      0.00000
    103      -0.7337      0.00000
    104      -0.3093      0.00000
    105      -0.2531      0.00000
    106      -0.1577      0.00000
    107      -0.1393      0.00000
    108      -0.1009      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9907      2.00000
      2     -25.8824      2.00000
      3     -24.9311      2.00000
      4     -24.8250      2.00000
      5     -23.9602      2.00000
      6     -23.8542      2.00000
      7     -22.9927      2.00000
      8     -22.8868      2.00000
      9     -22.0246      2.00000
     10     -21.9187      2.00000
     11     -21.0561      2.00000
     12     -20.9502      2.00000
     13     -20.0888      2.00000
     14     -19.9829      2.00000
     15     -19.1804      2.00000
     16     -19.0878      2.00000
     17     -17.6528      2.00000
     18     -17.6412      2.00000
     19     -16.5871      2.00000
     20     -16.5467      2.00000
     21     -15.6094      2.00000
     22     -15.5682      2.00000
     23     -14.6415      2.00000
     24     -14.6004      2.00000
     25     -13.6737      2.00000
     26     -13.6325      2.00000
     27     -12.7052      2.00000
     28     -12.6640      2.00000
     29     -12.4563      2.00000
     30     -12.2862      2.00000
     31     -12.2128      2.00000
     32     -12.0030      2.00000
     33     -11.7359      2.00000
     34     -11.7162      2.00000
     35     -11.6944      2.00000
     36     -11.6629      2.00000
     37     -11.3461      2.00000
     38     -11.1917      2.00000
     39     -11.1080      2.00000
     40     -10.9253      2.00000
     41     -10.7205      2.00000
     42     -10.6608      2.00000
     43     -10.6317      2.00000
     44     -10.5758      2.00000
     45     -10.3680      2.00000
     46     -10.2166      2.00000
     47     -10.1326      2.00000
     48      -9.9498      2.00000
     49      -9.6576      2.00000
     50      -9.6032      2.00000
     51      -9.4000      2.00000
     52      -9.2488      2.00000
     53      -9.1648      2.00000
     54      -8.9821      2.00000
     55      -8.6900      2.00000
     56      -8.6356      2.00000
     57      -8.4319      2.00000
     58      -8.2806      2.00000
     59      -8.1968      2.00000
     60      -8.0141      2.00000
     61      -7.7219      2.00000
     62      -7.6676      2.00000
     63      -7.4618      2.00000
     64      -7.3115      2.00000
     65      -7.2283      2.00000
     66      -7.0451      2.00000
     67      -6.7533      2.00000
     68      -6.6991      2.00000
     69      -6.4615      2.00000
     70      -6.3227      2.00000
     71      -6.2569      2.00000
     72      -6.0649      2.00000
     73      -5.7813      2.00000
     74      -5.7300      2.00000
     75      -5.2607      2.00000
     76      -5.1719      2.00000
     77      -5.0891      2.00000
     78      -4.7428      2.00000
     79      -4.6973      2.00000
     80      -4.6902      2.00000
     81      -4.6622      1.47142
     82      -4.2764      0.00000
     83      -4.0522      0.00000
     84      -3.7921      0.00000
     85      -3.6217      0.00000
     86      -3.3191      0.00000
     87      -3.0739      0.00000
     88      -2.9537      0.00000
     89      -2.9012      0.00000
     90      -2.8004      0.00000
     91      -2.4774      0.00000
     92      -2.3485      0.00000
     93      -2.3483      0.00000
     94      -2.0977      0.00000
     95      -1.9801      0.00000
     96      -1.8376      0.00000
     97      -1.6957      0.00000
     98      -1.3387      0.00000
     99      -1.1556      0.00000
    100      -1.1023      0.00000
    101      -1.0125      0.00000
    102      -0.8814      0.00000
    103      -0.7255      0.00000
    104      -0.6700      0.00000
    105      -0.6303      0.00000
    106      -0.3678      0.00000
    107      -0.2108      0.00000
    108      -0.1662      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9573      2.00000
      2     -25.9159      2.00000
      3     -24.8985      2.00000
      4     -24.8580      2.00000
      5     -23.9277      2.00000
      6     -23.8872      2.00000
      7     -22.9602      2.00000
      8     -22.9197      2.00000
      9     -21.9921      2.00000
     10     -21.9517      2.00000
     11     -21.0236      2.00000
     12     -20.9832      2.00000
     13     -20.0563      2.00000
     14     -20.0158      2.00000
     15     -19.1522      2.00000
     16     -19.1168      2.00000
     17     -17.6513      2.00000
     18     -17.6467      2.00000
     19     -16.5745      2.00000
     20     -16.5591      2.00000
     21     -15.5969      2.00000
     22     -15.5810      2.00000
     23     -14.6291      2.00000
     24     -14.6132      2.00000
     25     -13.6612      2.00000
     26     -13.6453      2.00000
     27     -12.6928      2.00000
     28     -12.6768      2.00000
     29     -12.4363      2.00000
     30     -12.3697      2.00000
     31     -12.0546      2.00000
     32     -11.8962      2.00000
     33     -11.8453      2.00000
     34     -11.7887      2.00000
     35     -11.7233      2.00000
     36     -11.7072      2.00000
     37     -11.3068      2.00000
     38     -11.2446      2.00000
     39     -10.9549      2.00000
     40     -10.8362      2.00000
     41     -10.7524      2.00000
     42     -10.7278      2.00000
     43     -10.7003      2.00000
     44     -10.6770      2.00000
     45     -10.3258      2.00000
     46     -10.2653      2.00000
     47      -9.9803      2.00000
     48      -9.8630      2.00000
     49      -9.7789      2.00000
     50      -9.7543      2.00000
     51      -9.3576      2.00000
     52      -9.2972      2.00000
     53      -9.0127      2.00000
     54      -8.8954      2.00000
     55      -8.8113      2.00000
     56      -8.7867      2.00000
     57      -8.3895      2.00000
     58      -8.3291      2.00000
     59      -8.0446      2.00000
     60      -7.9273      2.00000
     61      -7.8433      2.00000
     62      -7.8186      2.00000
     63      -7.4197      2.00000
     64      -7.3597      2.00000
     65      -7.0761      2.00000
     66      -6.9585      2.00000
     67      -6.8748      2.00000
     68      -6.8500      2.00000
     69      -6.4231      2.00000
     70      -6.3686      2.00000
     71      -6.1055      2.00000
     72      -5.9812      2.00000
     73      -5.9050      2.00000
     74      -5.8758      2.00000
     75      -5.1982      2.00000
     76      -5.1276      2.00000
     77      -5.0327      2.00000
     78      -4.8494      2.00000
     79      -4.7346      2.00000
     80      -4.7211      2.00000
     81      -4.3630     -0.10381
     82      -4.1854      0.00000
     83      -3.8693      0.00000
     84      -3.7064      0.00000
     85      -3.3840      0.00000
     86      -2.9988      0.00000
     87      -2.8907      0.00000
     88      -2.7898      0.00000
     89      -2.7304      0.00000
     90      -2.6612      0.00000
     91      -2.4983      0.00000
     92      -2.4606      0.00000
     93      -2.0587      0.00000
     94      -1.9213      0.00000
     95      -1.8959      0.00000
     96      -1.8141      0.00000
     97      -1.7516      0.00000
     98      -1.7018      0.00000
     99      -1.5069      0.00000
    100      -1.4965      0.00000
    101      -1.3278      0.00000
    102      -0.9318      0.00000
    103      -0.8431      0.00000
    104      -0.7937      0.00000
    105      -0.7837      0.00000
    106      -0.7767      0.00000
    107      -0.5379      0.00000
    108      -0.1990      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9888      2.00000
      2     -25.8805      2.00000
      3     -24.9295      2.00000
      4     -24.8233      2.00000
      5     -23.9586      2.00000
      6     -23.8526      2.00000
      7     -22.9911      2.00000
      8     -22.8851      2.00000
      9     -22.0231      2.00000
     10     -21.9171      2.00000
     11     -21.0545      2.00000
     12     -20.9486      2.00000
     13     -20.0871      2.00000
     14     -19.9812      2.00000
     15     -19.1794      2.00000
     16     -19.0867      2.00000
     17     -17.6454      2.00000
     18     -17.6346      2.00000
     19     -16.5854      2.00000
     20     -16.5441      2.00000
     21     -15.6075      2.00000
     22     -15.5661      2.00000
     23     -14.6397      2.00000
     24     -14.5983      2.00000
     25     -13.6719      2.00000
     26     -13.6305      2.00000
     27     -12.7034      2.00000
     28     -12.6620      2.00000
     29     -12.5014      2.00000
     30     -12.2973      2.00000
     31     -12.1870      2.00000
     32     -12.0426      2.00000
     33     -11.7646      2.00000
     34     -11.7343      2.00000
     35     -11.6925      2.00000
     36     -11.6595      2.00000
     37     -11.3556      2.00000
     38     -11.1985      2.00000
     39     -11.1061      2.00000
     40     -10.9568      2.00000
     41     -10.7214      2.00000
     42     -10.6622      2.00000
     43     -10.6615      2.00000
     44     -10.5765      2.00000
     45     -10.3701      2.00000
     46     -10.2222      2.00000
     47     -10.1313      2.00000
     48      -9.9822      2.00000
     49      -9.6868      2.00000
     50      -9.6037      2.00000
     51      -9.4017      2.00000
     52      -9.2543      2.00000
     53      -9.1636      2.00000
     54      -9.0145      2.00000
     55      -8.7191      2.00000
     56      -8.6360      2.00000
     57      -8.4335      2.00000
     58      -8.2861      2.00000
     59      -8.1955      2.00000
     60      -8.0464      2.00000
     61      -7.7511      2.00000
     62      -7.6680      2.00000
     63      -7.4634      2.00000
     64      -7.3170      2.00000
     65      -7.2270      2.00000
     66      -7.0773      2.00000
     67      -6.7826      2.00000
     68      -6.6990      2.00000
     69      -6.4627      2.00000
     70      -6.3272      2.00000
     71      -6.2551      2.00000
     72      -6.0951      2.00000
     73      -5.8108      2.00000
     74      -5.7276      2.00000
     75      -5.2842      2.00000
     76      -5.1491      2.00000
     77      -5.0991      2.00000
     78      -4.7548      2.00000
     79      -4.7453      2.00000
     80      -4.6556      2.00000
     81      -4.6370      1.23640
     82      -4.2352      0.00000
     83      -4.1499      0.00000
     84      -3.7727      0.00000
     85      -3.7212      0.00000
     86      -3.2290      0.00000
     87      -3.0754      0.00000
     88      -2.9906      0.00000
     89      -2.8140      0.00000
     90      -2.7318      0.00000
     91      -2.4453      0.00000
     92      -2.3621      0.00000
     93      -2.1132      0.00000
     94      -2.1119      0.00000
     95      -2.0114      0.00000
     96      -1.6975      0.00000
     97      -1.6878      0.00000
     98      -1.4212      0.00000
     99      -1.1526      0.00000
    100      -1.0481      0.00000
    101      -0.8933      0.00000
    102      -0.7156      0.00000
    103      -0.6991      0.00000
    104      -0.4537      0.00000
    105      -0.2349      0.00000
    106      -0.1805      0.00000
    107      -0.0781      0.00000
    108       0.0505      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9784      2.00000
      2     -25.8908      2.00000
      3     -24.9194      2.00000
      4     -24.8335      2.00000
      5     -23.9485      2.00000
      6     -23.8627      2.00000
      7     -22.9810      2.00000
      8     -22.8952      2.00000
      9     -22.0129      2.00000
     10     -21.9272      2.00000
     11     -21.0444      2.00000
     12     -20.9587      2.00000
     13     -20.0770      2.00000
     14     -19.9913      2.00000
     15     -19.1706      2.00000
     16     -19.0957      2.00000
     17     -17.6476      2.00000
     18     -17.6385      2.00000
     19     -16.5817      2.00000
     20     -16.5485      2.00000
     21     -15.6041      2.00000
     22     -15.5702      2.00000
     23     -14.6363      2.00000
     24     -14.6024      2.00000
     25     -13.6684      2.00000
     26     -13.6345      2.00000
     27     -12.6999      2.00000
     28     -12.6660      2.00000
     29     -12.4679      2.00000
     30     -12.3275      2.00000
     31     -12.2517      2.00000
     32     -11.9193      2.00000
     33     -11.8864      2.00000
     34     -11.7306      2.00000
     35     -11.6964      2.00000
     36     -11.6047      2.00000
     37     -11.3456      2.00000
     38     -11.2162      2.00000
     39     -11.1264      2.00000
     40     -10.8549      2.00000
     41     -10.7989      2.00000
     42     -10.7139      2.00000
     43     -10.6651      2.00000
     44     -10.5183      2.00000
     45     -10.3663      2.00000
     46     -10.2382      2.00000
     47     -10.1457      2.00000
     48      -9.8819      2.00000
     49      -9.8235      2.00000
     50      -9.5457      2.00000
     51      -9.3983      2.00000
     52      -9.2702      2.00000
     53      -9.1776      2.00000
     54      -8.9143      2.00000
     55      -8.8557      2.00000
     56      -8.5781      2.00000
     57      -8.4302      2.00000
     58      -8.3021      2.00000
     59      -8.2096      2.00000
     60      -7.9462      2.00000
     61      -7.8877      2.00000
     62      -7.6101      2.00000
     63      -7.4602      2.00000
     64      -7.3329      2.00000
     65      -7.2409      2.00000
     66      -6.9772      2.00000
     67      -6.9190      2.00000
     68      -6.6414      2.00000
     69      -6.4636      2.00000
     70      -6.3436      2.00000
     71      -6.2619      2.00000
     72      -5.9999      2.00000
     73      -5.9457      2.00000
     74      -5.6710      2.00000
     75      -5.3103      2.00000
     76      -5.1267      2.00000
     77      -5.0691      2.00000
     78      -4.8062      2.00000
     79      -4.7352      2.00000
     80      -4.6221      1.93936
     81      -4.5885      0.20545
     82      -4.1869      0.00000
     83      -4.1091      0.00000
     84      -3.8328      0.00000
     85      -3.5491      0.00000
     86      -3.1254      0.00000
     87      -3.0510      0.00000
     88      -2.8141      0.00000
     89      -2.7429      0.00000
     90      -2.6518      0.00000
     91      -2.5191      0.00000
     92      -2.2195      0.00000
     93      -2.2188      0.00000
     94      -2.1594      0.00000
     95      -1.8371      0.00000
     96      -1.7340      0.00000
     97      -1.5805      0.00000
     98      -1.4461      0.00000
     99      -1.2008      0.00000
    100      -0.9086      0.00000
    101      -0.8595      0.00000
    102      -0.7665      0.00000
    103      -0.6905      0.00000
    104      -0.4691      0.00000
    105      -0.4666      0.00000
    106      -0.4078      0.00000
    107      -0.2315      0.00000
    108      -0.0344      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9511      2.00000
      2     -25.9177      2.00000
      3     -24.8928      2.00000
      4     -24.8600      2.00000
      5     -23.9220      2.00000
      6     -23.8892      2.00000
      7     -22.9545      2.00000
      8     -22.9218      2.00000
      9     -21.9865      2.00000
     10     -21.9537      2.00000
     11     -21.0180      2.00000
     12     -20.9852      2.00000
     13     -20.0506      2.00000
     14     -20.0178      2.00000
     15     -19.1477      2.00000
     16     -19.1191      2.00000
     17     -17.6499      2.00000
     18     -17.6462      2.00000
     19     -16.5720      2.00000
     20     -16.5594      2.00000
     21     -15.5942      2.00000
     22     -15.5811      2.00000
     23     -14.6264      2.00000
     24     -14.6132      2.00000
     25     -13.6585      2.00000
     26     -13.6453      2.00000
     27     -12.6900      2.00000
     28     -12.6769      2.00000
     29     -12.4279      2.00000
     30     -12.3886      2.00000
     31     -12.2159      2.00000
     32     -12.0613      2.00000
     33     -11.7463      2.00000
     34     -11.7205      2.00000
     35     -11.7072      2.00000
     36     -11.6249      2.00000
     37     -11.3174      2.00000
     38     -11.2647      2.00000
     39     -11.0846      2.00000
     40     -10.9686      2.00000
     41     -10.6955      2.00000
     42     -10.6848      2.00000
     43     -10.6762      2.00000
     44     -10.5510      2.00000
     45     -10.3389      2.00000
     46     -10.2833      2.00000
     47     -10.1043      2.00000
     48      -9.9926      2.00000
     49      -9.7125      2.00000
     50      -9.5788      2.00000
     51      -9.3708      2.00000
     52      -9.3151      2.00000
     53      -9.1363      2.00000
     54      -9.0248      2.00000
     55      -8.7449      2.00000
     56      -8.6112      2.00000
     57      -8.4027      2.00000
     58      -8.3470      2.00000
     59      -8.1682      2.00000
     60      -8.0568      2.00000
     61      -7.7769      2.00000
     62      -7.6432      2.00000
     63      -7.4332      2.00000
     64      -7.3777      2.00000
     65      -7.1994      2.00000
     66      -7.0881      2.00000
     67      -6.8080      2.00000
     68      -6.6745      2.00000
     69      -6.4413      2.00000
     70      -6.3877      2.00000
     71      -6.2181      2.00000
     72      -6.1109      2.00000
     73      -5.8345      2.00000
     74      -5.7037      2.00000
     75      -5.2937      2.00000
     76      -5.2116      2.00000
     77      -4.9476      2.00000
     78      -4.8676      2.00000
     79      -4.7016      2.00000
     80      -4.6480      2.03780
     81      -4.4096     -0.04646
     82      -4.2099      0.00000
     83      -3.9740      0.00000
     84      -3.8987      0.00000
     85      -3.2024      0.00000
     86      -3.0004      0.00000
     87      -2.9205      0.00000
     88      -2.6710      0.00000
     89      -2.6119      0.00000
     90      -2.5250      0.00000
     91      -2.4608      0.00000
     92      -2.1964      0.00000
     93      -2.0831      0.00000
     94      -1.8997      0.00000
     95      -1.7884      0.00000
     96      -1.6545      0.00000
     97      -1.6148      0.00000
     98      -1.5381      0.00000
     99      -1.4619      0.00000
    100      -1.2328      0.00000
    101      -1.1158      0.00000
    102      -1.0705      0.00000
    103      -0.9310      0.00000
    104      -0.6478      0.00000
    105      -0.5930      0.00000
    106      -0.5465      0.00000
    107      -0.5083      0.00000
    108      -0.1479      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9524      2.00000
      2     -25.9110      2.00000
      3     -24.8943      2.00000
      4     -24.8537      2.00000
      5     -23.9234      2.00000
      6     -23.8829      2.00000
      7     -22.9560      2.00000
      8     -22.9154      2.00000
      9     -21.9879      2.00000
     10     -21.9474      2.00000
     11     -21.0194      2.00000
     12     -20.9789      2.00000
     13     -20.0520      2.00000
     14     -20.0115      2.00000
     15     -19.1494      2.00000
     16     -19.1140      2.00000
     17     -17.6327      2.00000
     18     -17.6289      2.00000
     19     -16.5692      2.00000
     20     -16.5529      2.00000
     21     -15.5919      2.00000
     22     -15.5757      2.00000
     23     -14.6242      2.00000
     24     -14.6081      2.00000
     25     -13.6563      2.00000
     26     -13.6402      2.00000
     27     -12.6879      2.00000
     28     -12.6717      2.00000
     29     -12.5054      2.00000
     30     -12.4133      2.00000
     31     -12.0451      2.00000
     32     -11.9890      2.00000
     33     -11.9141      2.00000
     34     -11.8254      2.00000
     35     -11.7187      2.00000
     36     -11.7024      2.00000
     37     -11.3225      2.00000
     38     -11.2598      2.00000
     39     -10.9758      2.00000
     40     -10.8955      2.00000
     41     -10.8207      2.00000
     42     -10.7387      2.00000
     43     -10.7030      2.00000
     44     -10.6802      2.00000
     45     -10.3350      2.00000
     46     -10.2791      2.00000
     47     -10.0008      2.00000
     48      -9.9204      2.00000
     49      -9.8432      2.00000
     50      -9.7654      2.00000
     51      -9.3666      2.00000
     52      -9.3110      2.00000
     53      -9.0331      2.00000
     54      -8.9526      2.00000
     55      -8.8754      2.00000
     56      -8.7977      2.00000
     57      -8.3984      2.00000
     58      -8.3429      2.00000
     59      -8.0651      2.00000
     60      -7.9846      2.00000
     61      -7.9074      2.00000
     62      -7.8296      2.00000
     63      -7.4285      2.00000
     64      -7.3734      2.00000
     65      -7.0965      2.00000
     66      -7.0154      2.00000
     67      -6.9388      2.00000
     68      -6.8604      2.00000
     69      -6.4310      2.00000
     70      -6.3810      2.00000
     71      -6.1239      2.00000
     72      -6.0350      2.00000
     73      -5.9663      2.00000
     74      -5.8841      2.00000
     75      -5.2293      2.00000
     76      -5.1520      2.00000
     77      -5.0224      2.00000
     78      -4.8872      2.00000
     79      -4.7312      2.00000
     80      -4.6872      2.00000
     81      -4.3809     -0.08360
     82      -4.0948      0.00000
     83      -4.0540      0.00000
     84      -4.0394      0.00000
     85      -3.1819      0.00000
     86      -2.9395      0.00000
     87      -2.8160      0.00000
     88      -2.7382      0.00000
     89      -2.6397      0.00000
     90      -2.4307      0.00000
     91      -2.2664      0.00000
     92      -2.0660      0.00000
     93      -1.9830      0.00000
     94      -1.8053      0.00000
     95      -1.7965      0.00000
     96      -1.6340      0.00000
     97      -1.6199      0.00000
     98      -1.2870      0.00000
     99      -1.1050      0.00000
    100      -1.0960      0.00000
    101      -1.0150      0.00000
    102      -0.8434      0.00000
    103      -0.8157      0.00000
    104      -0.6884      0.00000
    105      -0.6707      0.00000
    106      -0.6405      0.00000
    107      -0.2205      0.00000
    108      -0.0943      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9481      2.00000
      2     -25.9146      2.00000
      3     -24.8902      2.00000
      4     -24.8573      2.00000
      5     -23.9194      2.00000
      6     -23.8866      2.00000
      7     -22.9519      2.00000
      8     -22.9191      2.00000
      9     -21.9839      2.00000
     10     -21.9511      2.00000
     11     -21.0153      2.00000
     12     -20.9826      2.00000
     13     -20.0479      2.00000
     14     -20.0151      2.00000
     15     -19.1460      2.00000
     16     -19.1174      2.00000
     17     -17.6385      2.00000
     18     -17.6352      2.00000
     19     -16.5687      2.00000
     20     -16.5556      2.00000
     21     -15.5911      2.00000
     22     -15.5779      2.00000
     23     -14.6234      2.00000
     24     -14.6101      2.00000
     25     -13.6555      2.00000
     26     -13.6422      2.00000
     27     -12.6870      2.00000
     28     -12.6737      2.00000
     29     -12.4801      2.00000
     30     -12.4210      2.00000
     31     -12.2176      2.00000
     32     -12.0859      2.00000
     33     -11.7866      2.00000
     34     -11.7176      2.00000
     35     -11.7043      2.00000
     36     -11.6605      2.00000
     37     -11.3215      2.00000
     38     -11.2708      2.00000
     39     -11.1139      2.00000
     40     -10.9982      2.00000
     41     -10.7106      2.00000
     42     -10.6971      2.00000
     43     -10.6781      2.00000
     44     -10.5741      2.00000
     45     -10.3371      2.00000
     46     -10.2876      2.00000
     47     -10.1358      2.00000
     48     -10.0212      2.00000
     49      -9.7369      2.00000
     50      -9.6010      2.00000
     51      -9.3686      2.00000
     52      -9.3193      2.00000
     53      -9.1678      2.00000
     54      -9.0533      2.00000
     55      -8.7693      2.00000
     56      -8.6334      2.00000
     57      -8.4005      2.00000
     58      -8.3512      2.00000
     59      -8.1998      2.00000
     60      -8.0852      2.00000
     61      -7.8012      2.00000
     62      -7.6653      2.00000
     63      -7.4309      2.00000
     64      -7.3819      2.00000
     65      -7.2309      2.00000
     66      -7.1165      2.00000
     67      -6.8321      2.00000
     68      -6.6963      2.00000
     69      -6.4385      2.00000
     70      -6.3914      2.00000
     71      -6.2479      2.00000
     72      -6.1382      2.00000
     73      -5.8572      2.00000
     74      -5.7231      2.00000
     75      -5.3006      2.00000
     76      -5.2205      2.00000
     77      -4.9560      2.00000
     78      -4.8870      2.00000
     79      -4.6972      2.00000
     80      -4.6365      1.96459
     81      -4.4657     -0.03473
     82      -4.2427      0.00000
     83      -3.9995      0.00000
     84      -3.9730      0.00000
     85      -3.1375      0.00000
     86      -2.9953      0.00000
     87      -2.9363      0.00000
     88      -2.5880      0.00000
     89      -2.5878      0.00000
     90      -2.2553      0.00000
     91      -2.2192      0.00000
     92      -2.1270      0.00000
     93      -1.9415      0.00000
     94      -1.9103      0.00000
     95      -1.6551      0.00000
     96      -1.5438      0.00000
     97      -1.4999      0.00000
     98      -1.1990      0.00000
     99      -1.1600      0.00000
    100      -1.0002      0.00000
    101      -0.9742      0.00000
    102      -0.9220      0.00000
    103      -0.6842      0.00000
    104      -0.5577      0.00000
    105      -0.5050      0.00000
    106      -0.5034      0.00000
    107      -0.1913      0.00000
    108      -0.1004      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9373      2.00000
      2     -25.9245      2.00000
      3     -24.8797      2.00000
      4     -24.8671      2.00000
      5     -23.9089      2.00000
      6     -23.8964      2.00000
      7     -22.9414      2.00000
      8     -22.9289      2.00000
      9     -21.9734      2.00000
     10     -21.9609      2.00000
     11     -21.0049      2.00000
     12     -20.9924      2.00000
     13     -20.0375      2.00000
     14     -20.0250      2.00000
     15     -19.1371      2.00000
     16     -19.1262      2.00000
     17     -17.6474      2.00000
     18     -17.6460      2.00000
     19     -16.5664      2.00000
     20     -16.5616      2.00000
     21     -15.5881      2.00000
     22     -15.5830      2.00000
     23     -14.6202      2.00000
     24     -14.6150      2.00000
     25     -13.6523      2.00000
     26     -13.6471      2.00000
     27     -12.6839      2.00000
     28     -12.6787      2.00000
     29     -12.4412      2.00000
     30     -12.4363      2.00000
     31     -12.3039      2.00000
     32     -12.2358      2.00000
     33     -11.7141      2.00000
     34     -11.7088      2.00000
     35     -11.6098      2.00000
     36     -11.5585      2.00000
     37     -11.3306      2.00000
     38     -11.3083      2.00000
     39     -11.1665      2.00000
     40     -11.1292      2.00000
     41     -10.6850      2.00000
     42     -10.6774      2.00000
     43     -10.5360      2.00000
     44     -10.4797      2.00000
     45     -10.3506      2.00000
     46     -10.3245      2.00000
     47     -10.1836      2.00000
     48     -10.1501      2.00000
     49      -9.5637      2.00000
     50      -9.5076      2.00000
     51      -9.3823      2.00000
     52      -9.3560      2.00000
     53      -9.2153      2.00000
     54      -9.1820      2.00000
     55      -8.5961      2.00000
     56      -8.5400      2.00000
     57      -8.4142      2.00000
     58      -8.3879      2.00000
     59      -8.2472      2.00000
     60      -8.2139      2.00000
     61      -7.6280      2.00000
     62      -7.5719      2.00000
     63      -7.4451      2.00000
     64      -7.4188      2.00000
     65      -7.2781      2.00000
     66      -7.2450      2.00000
     67      -6.6587      2.00000
     68      -6.6028      2.00000
     69      -6.4617      2.00000
     70      -6.4344      2.00000
     71      -6.2862      2.00000
     72      -6.2568      2.00000
     73      -5.6852      2.00000
     74      -5.6308      2.00000
     75      -5.3622      2.00000
     76      -5.3279      2.00000
     77      -4.8968      2.00000
     78      -4.8823      2.00000
     79      -4.6218      2.00000
     80      -4.5889      0.21156
     81      -4.5473      0.00000
     82      -4.4601      0.00000
     83      -3.9146      0.00000
     84      -3.9027      0.00000
     85      -3.2086      0.00000
     86      -3.1276      0.00000
     87      -2.6994      0.00000
     88      -2.5538      0.00000
     89      -2.4661      0.00000
     90      -2.2484      0.00000
     91      -2.1798      0.00000
     92      -2.1163      0.00000
     93      -1.7306      0.00000
     94      -1.5561      0.00000
     95      -1.5043      0.00000
     96      -1.4947      0.00000
     97      -1.2098      0.00000
     98      -1.1826      0.00000
     99      -1.1299      0.00000
    100      -1.1259      0.00000
    101      -0.8470      0.00000
    102      -0.6670      0.00000
    103      -0.6069      0.00000
    104      -0.5689      0.00000
    105      -0.5171      0.00000
    106      -0.3967      0.00000
    107      -0.2759      0.00000
    108      -0.2389      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
 10.536  14.018   0.000  -0.001   0.002  -0.000   0.008  -0.011
 14.018  18.651   0.000  -0.002   0.003  -0.000   0.010  -0.015
  0.000   0.000  -4.607  -0.000  -0.000   9.011   0.000   0.000
 -0.001  -0.002  -0.000  -4.623   0.017   0.000   9.034  -0.027
  0.002   0.003  -0.000   0.017  -4.624   0.000  -0.027   9.036
 -0.000  -0.000   9.011   0.000   0.000 -19.775  -0.000  -0.000
  0.008   0.010   0.000   9.034  -0.027  -0.000 -19.810   0.041
 -0.011  -0.015   0.000  -0.027   9.036  -0.000   0.041 -19.812
 total augmentation occupancy for first ion, spin component:           1
  8.620  -3.875   0.000  -0.802   0.876   0.000  -0.151   0.162
 -3.875   1.861   0.000   0.490  -0.545   0.000   0.092  -0.098
  0.000   0.000   1.205   0.000   0.000   0.073   0.000   0.000
 -0.802   0.490   0.000   1.733  -0.545   0.000   0.155  -0.087
  0.876  -0.545   0.000  -0.545   1.808   0.000  -0.087   0.164
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.151   0.092   0.000   0.155  -0.087   0.000   0.016  -0.013
  0.162  -0.098   0.000  -0.087   0.164   0.000  -0.013   0.018


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


    CHARGE:  cpu time      2.7793: real time      2.8093
    FORLOC:  cpu time      0.2720: real time      0.2731
    FORNL :  cpu time      6.2352: real time      6.2917
    STRESS:  cpu time     27.7368: real time     27.9911
    FORCOR:  cpu time      1.1774: real time      1.1838
    FORHAR:  cpu time      0.5210: real time      0.5239
    MIXING:  cpu time      0.0400: real time      0.0402
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         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)   -3.05017

 E6    (eV) :    -2.2767
 E8    (eV) :    -0.7735
 % E8        : 25.36
    FORVDW:  cpu time      0.2505: real time      0.2521

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    63.93953    63.93953    63.93953
  Ewald  180445.16056178012.28852************    -0.00000     0.00000 -2418.57948
  Hartree181283.29161180625.11386************     0.00000    -0.00000  -693.77256
  E(xc)    -613.64045  -625.73090  -615.01253     0.00000     0.00000   -11.68556
  Local  ************************358616.23565    -0.00000     0.00000  2835.60951
  n-local  -267.48579  -220.90135  -262.79266    -0.40115    -0.46929    42.88140
  augment     8.83400     9.01635     8.82476     0.00000    -0.00000     0.32627
  Kinetic  2545.29786  2795.08887  2571.38854     0.91419     2.05930   242.68526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.65965    -3.84228    -3.34482    -0.00000    -0.00000    -0.24886
  -------------------------------------------------------------------------------------
  Total       2.59742    -0.04242     2.24355     0.00000     0.00000    -2.78400
  in kB       2.33458    -0.03813     2.01651     0.00000     0.00000    -2.50227
  external pressure =        1.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1782.57
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -67.731176339  0.000000000 64.100858435     0.000000000  0.000000000  0.015600415

  length of vectors
     5.846349083  4.756604528 93.254663693     0.248841019  0.210234001  0.015600415


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 0.253E-13 -.128E+04   -.105E+03 -.123E-14 0.128E+04   0.335E+01 0.255E-17 -.242E+01   -.204E-04 -.368E-15 0.178E-02
   0.975E+02 0.492E-13 -.625E+03   -.102E+03 -.446E-15 0.629E+03   0.448E+01 0.145E-17 -.412E+01   0.408E-04 -.196E-13 0.219E-02
   0.975E+02 0.443E-12 -.956E+03   -.102E+03 -.314E-14 0.960E+03   0.445E+01 0.132E-17 -.408E+01   -.659E-04 0.238E-13 0.250E-02
   0.975E+02 0.285E-12 -.294E+03   -.102E+03 -.205E-14 0.298E+03   0.448E+01 -.332E-18 -.412E+01   -.205E-04 0.251E-13 0.125E-02
   0.975E+02 0.242E-13 0.371E+02   -.102E+03 -.204E-14 -.325E+02   0.448E+01 -.154E-17 -.412E+01   0.550E-04 -.108E-13 -.811E-03
   0.975E+02 0.354E-12 0.371E+02   -.102E+03 -.616E-15 -.325E+02   0.448E+01 0.116E-17 -.412E+01   0.550E-04 0.235E-13 -.811E-03
   0.976E+02 -.417E-13 0.368E+03   -.102E+03 -.165E-14 -.363E+03   0.448E+01 0.170E-17 -.412E+01   -.503E-04 0.203E-13 -.166E-02
   0.975E+02 -.158E-14 -.294E+03   -.102E+03 -.217E-14 0.298E+03   0.448E+01 0.622E-18 -.412E+01   -.205E-04 -.185E-13 0.125E-02
   0.976E+02 0.954E-12 0.368E+03   -.102E+03 -.221E-14 -.363E+03   0.448E+01 0.165E-17 -.412E+01   -.503E-04 -.172E-13 -.166E-02
   0.975E+02 0.222E-14 0.699E+03   -.102E+03 -.151E-14 -.694E+03   0.448E+01 -.180E-17 -.412E+01   -.368E-04 0.210E-13 -.136E-02
   0.975E+02 -.261E-13 -.956E+03   -.102E+03 -.301E-15 0.960E+03   0.445E+01 0.160E-17 -.408E+01   -.659E-04 -.791E-14 0.250E-02
   0.975E+02 -.878E-13 -.625E+03   -.102E+03 -.346E-14 0.629E+03   0.448E+01 -.143E-17 -.412E+01   0.408E-04 0.251E-13 0.219E-02
   0.972E+02 0.369E-12 0.103E+04   -.102E+03 -.158E-14 -.102E+04   0.403E+01 -.114E-16 -.408E+01   -.933E-05 0.100E-14 -.125E-02
   0.975E+02 0.380E-12 0.699E+03   -.102E+03 -.189E-14 -.694E+03   0.448E+01 -.187E-17 -.412E+01   -.368E-04 -.172E-13 -.136E-02
   0.972E+02 0.934E-15 0.103E+04   -.102E+03 -.196E-14 -.102E+04   0.403E+01 0.129E-16 -.408E+01   -.933E-05 0.179E-13 -.125E-02
   0.101E+03 0.337E-12 -.128E+04   -.105E+03 -.309E-14 0.128E+04   0.335E+01 -.231E-17 -.242E+01   -.204E-04 -.467E-13 0.178E-02
   0.238E+02 0.165E-12 0.154E+03   -.280E+02 0.116E-14 -.150E+03   0.438E+01 -.898E-19 -.411E+01   0.203E-06 -.111E-13 -.378E-03
   0.318E+02 -.239E-13 -.338E+03   -.356E+02 0.333E-15 0.342E+03   0.433E+01 0.582E-20 -.405E+01   0.239E-04 -.480E-16 0.354E-03
   0.238E+02 0.598E-13 -.943E+02   -.280E+02 0.114E-14 0.983E+02   0.438E+01 0.100E-18 -.411E+01   -.195E-04 0.371E-14 0.417E-03
   0.238E+02 0.239E-13 -.116E+02   -.280E+02 0.106E-14 0.156E+02   0.438E+01 -.362E-19 -.411E+01   -.316E-05 -.355E-14 -.508E-04
   0.239E+02 0.418E-13 0.236E+03   -.281E+02 0.995E-15 -.232E+03   0.439E+01 -.124E-18 -.411E+01   -.205E-04 0.233E-14 -.292E-03
   0.318E+02 0.239E-13 -.338E+03   -.356E+02 0.302E-15 0.342E+03   0.433E+01 0.204E-19 -.405E+01   0.239E-04 -.566E-14 0.354E-03
   0.238E+02 0.149E-13 -.177E+03   -.280E+02 0.106E-14 0.181E+03   0.438E+01 -.160E-19 -.411E+01   0.429E-05 -.436E-14 0.591E-03
   0.238E+02 0.911E-13 -.116E+02   -.280E+02 0.112E-14 0.156E+02   0.438E+01 0.301E-20 -.411E+01   -.316E-05 0.706E-14 -.508E-04
   0.238E+02 -.291E-13 0.712E+02   -.280E+02 0.974E-15 -.672E+02   0.438E+01 0.738E-19 -.411E+01   0.146E-04 0.276E-14 -.438E-03
   0.238E+02 0.299E-13 -.260E+03   -.279E+02 0.101E-14 0.264E+03   0.438E+01 0.307E-19 -.410E+01   -.164E-04 0.994E-15 0.598E-03
   0.238E+02 0.359E-12 -.177E+03   -.280E+02 0.105E-14 0.181E+03   0.438E+01 0.381E-19 -.411E+01   0.429E-05 0.678E-14 0.591E-03
   0.238E+02 0.120E-13 -.943E+02   -.280E+02 0.915E-15 0.983E+02   0.438E+01 -.923E-19 -.411E+01   -.195E-04 -.403E-14 0.417E-03
   0.238E+02 -.472E-13 0.154E+03   -.280E+02 0.105E-14 -.150E+03   0.438E+01 -.914E-19 -.411E+01   0.203E-06 0.334E-14 -.378E-03
   0.239E+02 0.000E+00 0.236E+03   -.281E+02 0.862E-15 -.232E+03   0.439E+01 0.142E-18 -.411E+01   -.205E-04 0.284E-14 -.292E-03
   0.238E+02 0.896E-13 -.260E+03   -.279E+02 0.875E-15 0.264E+03   0.438E+01 0.319E-19 -.410E+01   -.164E-04 0.284E-14 0.598E-03
   0.238E+02 -.695E-13 0.712E+02   -.280E+02 0.937E-15 -.672E+02   0.438E+01 -.795E-19 -.411E+01   0.146E-04 -.757E-17 -.438E-03
   -.102E+03 -.197E-13 -.870E+03   0.130E+03 -.103E-14 0.844E+03   -.274E+02 -.311E-17 0.266E+02   0.115E-04 -.280E-13 0.308E-02
   -.102E+03 0.478E-12 -.870E+03   0.130E+03 -.347E-14 0.844E+03   -.274E+02 0.315E-17 0.266E+02   0.115E-04 0.328E-13 0.308E-02
   -.102E+03 0.137E-11 -.457E+03   0.130E+03 0.234E-14 0.431E+03   -.275E+02 0.259E-17 0.266E+02   -.158E-04 0.160E-13 0.256E-02
   -.102E+03 0.159E-11 0.371E+03   0.130E+03 -.608E-15 -.397E+03   -.275E+02 0.296E-17 0.266E+02   0.942E-04 0.220E-13 -.165E-02
   -.102E+03 0.252E-12 -.428E+02   0.130E+03 0.518E-15 0.169E+02   -.275E+02 -.308E-17 0.266E+02   -.176E-04 0.614E-13 0.963E-03
   -.102E+03 0.300E-13 -.428E+02   0.130E+03 0.192E-14 0.169E+02   -.275E+02 -.210E-17 0.266E+02   -.176E-04 -.242E-13 0.963E-03
   -.102E+03 -.172E-12 -.128E+04   0.130E+03 0.294E-14 0.125E+04   -.271E+02 0.147E-17 0.270E+02   -.957E-04 0.763E-14 0.259E-02
   -.102E+03 0.362E-13 0.371E+03   0.130E+03 -.428E-15 -.397E+03   -.275E+02 0.290E-17 0.266E+02   0.942E-04 -.675E-14 -.165E-02
   -.102E+03 0.729E-12 0.785E+03   0.130E+03 0.223E-14 -.810E+03   -.275E+02 0.179E-17 0.266E+02   -.223E-04 -.667E-13 -.204E-02
   -.102E+03 -.116E-13 0.785E+03   0.130E+03 -.216E-15 -.810E+03   -.275E+02 0.318E-17 0.266E+02   -.223E-04 0.229E-13 -.204E-02
   -.102E+03 -.432E-12 0.120E+04   0.130E+03 0.194E-14 -.122E+04   -.275E+02 0.516E-17 0.266E+02   0.265E-04 0.280E-13 -.162E-02
   -.102E+03 -.233E-15 0.120E+04   0.130E+03 -.501E-15 -.122E+04   -.275E+02 -.387E-17 0.266E+02   0.265E-04 0.324E-13 -.162E-02
   -.110E+03 0.526E-12 0.159E+04   0.140E+03 0.455E-14 -.162E+04   -.287E+02 0.159E-16 0.293E+02   0.121E-03 -.273E-13 -.178E-02
   -.110E+03 -.490E-13 0.159E+04   0.140E+03 0.212E-14 -.162E+04   -.287E+02 -.177E-16 0.293E+02   0.121E-03 0.330E-13 -.178E-02
   -.102E+03 -.416E-13 -.457E+03   0.130E+03 0.338E-14 0.431E+03   -.275E+02 -.201E-17 0.266E+02   -.158E-04 -.288E-13 0.256E-02
   -.102E+03 0.300E-12 -.128E+04   0.130E+03 0.829E-15 0.125E+04   -.271E+02 -.145E-17 0.270E+02   -.957E-04 -.544E-13 0.259E-02
 -----------------------------------------------------------------------------------------------
   0.318E+03 0.840E-11 -.288E+03   0.455E-12 0.201E-14 0.159E-11   -.303E+03 0.991E-17 0.304E+03   -.435E-04 0.433E-13 0.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -45.80506      0.00000     43.34996        -0.935852      0.000000      0.735796
    -39.63697      0.00000     37.51247        -0.042713     -0.000000      0.124443
    -39.79784      2.37830     40.43121        -0.061898     -0.000000      0.137866
    -33.62975      2.37830     34.59372        -0.042314     -0.000000      0.124376
    -33.46887      0.00000     31.67498        -0.042413      0.000000      0.124687
    -30.54570      2.37830     31.67498        -0.042413     -0.000000      0.124687
    -30.38483      0.00000     28.75623        -0.042471     -0.000000      0.125113
    -36.55292      0.00000     34.59372        -0.042314     -0.000000      0.124376
    -27.46165      2.37830     28.75623        -0.042471     -0.000000      0.125113
    -27.30078      0.00000     25.83749        -0.050727      0.000000      0.132209
    -42.72101      0.00000     40.43121        -0.061898     -0.000000      0.137866
    -36.71379      2.37830     37.51247        -0.042713     -0.000000      0.124443
    -21.29356      2.37830     22.91874        -0.912140      0.000000      0.891470
    -24.37761      2.37830     25.83749        -0.050727      0.000000      0.132209
    -24.21674      0.00000     22.91874        -0.912140     -0.000000      0.891470
    -42.88188      2.37830     43.34996        -0.935852     -0.000000      0.735796
    -25.17104      2.37830     26.58839        -0.102655     -0.000000     -0.440248
    -46.59849      0.00000     44.10086         0.200194     -0.000000     -0.563281
    -34.42317      2.37830     35.34462        -0.102374     -0.000000     -0.440791
    -34.26230      0.00000     32.42588        -0.102334      0.000000     -0.440836
    -22.08699      2.37830     23.66965        -0.137665     -0.000000     -0.472026
    -43.67531      2.37830     44.10086         0.200194     -0.000000     -0.563281
    -40.43039      0.00000     38.26337        -0.102016      0.000000     -0.440846
    -31.33913      2.37830     32.42588        -0.102334     -0.000000     -0.440836
    -31.17826      0.00000     29.50714        -0.102290     -0.000000     -0.440850
    -43.51444      0.00000     41.18211        -0.094506     -0.000000     -0.444897
    -37.50722      2.37830     38.26337        -0.102016     -0.000000     -0.440846
    -37.34635      0.00000     35.34462        -0.102374     -0.000000     -0.440791
    -28.09421      0.00000     26.58839        -0.102655     -0.000000     -0.440248
    -25.01016      0.00000     23.66965        -0.137665     -0.000000     -0.472026
    -40.59127      2.37830     41.18211        -0.094506      0.000000     -0.444897
    -28.25508      2.37830     29.50714        -0.102290     -0.000000     -0.440850
    -41.87856      0.00000     39.63391         0.158299      0.000000      0.305714
    -38.95538      2.37830     39.63391         0.158299     -0.000000      0.305714
    -35.87134      2.37830     36.71517         0.145061      0.000000      0.315694
    -29.70324      2.37830     30.87768         0.144748      0.000000      0.316530
    -32.78729      2.37830     33.79642         0.144548      0.000000      0.316193
    -35.71046      0.00000     33.79642         0.144548      0.000000      0.316193
    -44.96260      0.00000     42.55266         0.674958     -0.000000     -0.053331
    -32.62642      0.00000     30.87768         0.144748      0.000000      0.316530
    -26.61920      2.37830     27.95893         0.144790      0.000000      0.316974
    -29.54237      0.00000     27.95893         0.144790      0.000000      0.316974
    -23.53515      2.37830     25.04019         0.155383      0.000000      0.313908
    -26.45833      0.00000     25.04019         0.155383     -0.000000      0.313908
    -20.45111      2.37830     22.12144         1.106387     -0.000000     -0.543867
    -23.37428      0.00000     22.12144         1.106387      0.000000     -0.543867
    -38.79451      0.00000     36.71517         0.145061      0.000000      0.315694
    -42.03943      2.37830     42.55266         0.674958     -0.000000     -0.053331
 -----------------------------------------------------------------------------------
    total drift:                               15.257394      0.000000     16.121987


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.54525963 eV

  energy  without entropy=     -319.54525963  energy(sigma->0) =     -319.54525963
 


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


    POTLOK:  cpu time      1.0498: real time      1.0562


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


 writing wavefunctions
     LOOP+:  cpu time    320.4746: real time    323.1752
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.612976;  160.000000 electrons
         Band energy:-0.199192E+04;  BLOECHL correction:   -0.011073

 total amount of memory used by VASP MPI-rank0   396942. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      68590. kBytes
   fftplans  :      69043. kBytes
   grid      :     122105. kBytes
   one-center:         36. kBytes
   wavefun   :     107168. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      387.192
                            User time (sec):      342.386
                          System time (sec):       44.806
                         Elapsed time (sec):      390.921
  
                   Maximum memory used (kb):      781296.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       173858
                          Major page faults:           88
                 Voluntary context switches:         1325
