 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:37:05
 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 = 0.02
   PREC = Accurate
   ISMEAR = 0
   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

 
 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 =     0;   SIGMA  =   0.02  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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  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      4.9856: real time      5.0318
 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      1.0594: real time      1.0655
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     38.4152: real time     38.7367
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      2.7862: real time      2.8072
    MIXING:  cpu time      0.0405: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time     42.3083: real time     42.6572

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.3164959E+03  (-0.2156524E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6895704 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) = 0.19201E-01    rms(broyden)= 0.19201E-01
  rms(prec ) = 0.25792E-01
  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 =        -0.00417105
  eigenvalues    EBANDS =     -1991.94208436
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49592304 eV

  energy without entropy =     -316.49175199  energy(sigma->0) =     -316.49383751


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




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


    POTLOK:  cpu time      1.0292: real time      1.0360
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     40.2233: real time     40.5702
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7581: real time      2.7783
    MIXING:  cpu time      0.0402: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time     44.0562: real time     44.4303

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.3088628E-01  (-0.5688297E-03)
 number of electron     160.0000003 magnetization 
 augmentation part        4.7102387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.925900      0.000000     -0.876272 electrons x Angstroem
 Tr[quadrupol]     -1062.970101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125992 eV
 added-field ion interaction         22.903904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10210E+00    rms(broyden)= 0.10210E+00
  rms(prec ) = 0.13307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1486
  0.1486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.71743779
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182860.97791508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.77730943
  PAW double counting   =     14409.01446955   -14442.23339065
  entropy T*S    EENTRO =        -0.00151270
  eigenvalues    EBANDS =     -1992.51198098
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.52680932 eV

  energy without entropy =     -316.52529662  energy(sigma->0) =     -316.52605297


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




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


    POTLOK:  cpu time      1.0281: real time      1.0346
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     42.4941: real time     42.8682
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.8249: real time      2.8460
    MIXING:  cpu time      0.0397: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time     46.3921: real time     46.7939

 eigenvalue-minimisations  :  2500
 total energy-change (2. order) : 0.3240017E-01  (-0.4052324E-03)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6926756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.936358      0.000000     -0.886170 electrons x Angstroem
 Tr[quadrupol]     -1063.032032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128854 eV
 added-field ion interaction         23.162608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45664E-02    rms(broyden)= 0.45624E-02
  rms(prec ) = 0.46019E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9268
  1.6927  0.1608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.97327987
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.79300730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81063783
  PAW double counting   =     14411.00420302   -14444.22625653
  entropy T*S    EENTRO =        -0.00399932
  eigenvalues    EBANDS =     -1991.94804005
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49440915 eV

  energy without entropy =     -316.49040983  energy(sigma->0) =     -316.49240949


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




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


    POTLOK:  cpu time      1.0298: real time      1.0364
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     38.4425: real time     38.7697
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      2.7757: real time      2.7964
    MIXING:  cpu time      0.0413: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time     42.2947: real time     42.6493

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.2802745E-04  (-0.8223166E-04)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6931483 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.935331      0.000000     -0.885198 electrons x Angstroem
 Tr[quadrupol]     -1063.021628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128572 eV
 added-field ion interaction         23.137199 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57952E-02    rms(broyden)= 0.57951E-02
  rms(prec ) = 0.77306E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8611
  1.9787  0.4459  0.1587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.94815277
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.73655502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81100434
  PAW double counting   =     14410.90208573   -14444.12406158
  entropy T*S    EENTRO =        -0.00416952
  eigenvalues    EBANDS =     -1991.97961116
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49438113 eV

  energy without entropy =     -316.49021161  energy(sigma->0) =     -316.49229637


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




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


    POTLOK:  cpu time      1.0347: real time      1.0413
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     39.8689: real time     40.2382
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7704: real time      2.7929
    MIXING:  cpu time      0.0398: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     43.7195: real time     44.1180

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.1546738E-05  (-0.5326006E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6920490 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.935800      0.000000     -0.885642 electrons x Angstroem
 Tr[quadrupol]     -1063.024692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128701 eV
 added-field ion interaction         23.148808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29351E-02    rms(broyden)= 0.29350E-02
  rms(prec ) = 0.35929E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8596
  1.7988  0.1587  0.7405  0.7405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.95963335
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.76716997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81180307
  PAW double counting   =     14411.02795871   -14444.24993589
  entropy T*S    EENTRO =        -0.00399675
  eigenvalues    EBANDS =     -1991.96144543
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49437958 eV

  energy without entropy =     -316.49038284  energy(sigma->0) =     -316.49238121


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




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


    POTLOK:  cpu time      1.0330: real time      1.0395
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.3169: real time     36.6440
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.8045: real time      2.8254
    MIXING:  cpu time      0.0412: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time     40.2010: real time     40.5558

 eigenvalue-minimisations  :  2044
 total energy-change (2. order) : 0.3275402E-04  (-0.2445692E-05)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6932054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.935337      0.000000     -0.885204 electrons x Angstroem
 Tr[quadrupol]     -1063.022630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128573 eV
 added-field ion interaction         23.137356 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43139E-02    rms(broyden)= 0.43139E-02
  rms(prec ) = 0.58072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  1.8991  0.7925  0.7925  0.1586  0.3662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.94830807
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.75681600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81149704
  PAW double counting   =     14411.05120739   -14444.27333719
  entropy T*S    EENTRO =        -0.00414321
  eigenvalues    EBANDS =     -1991.95983626
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49434683 eV

  energy without entropy =     -316.49020362  energy(sigma->0) =     -316.49227522


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




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


    POTLOK:  cpu time      1.0316: real time      1.0377
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     30.0082: real time     30.2599
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      2.7857: real time      2.8048
    MIXING:  cpu time      0.0432: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time     33.8741: real time     34.1512

 eigenvalue-minimisations  :  1564
 total energy-change (2. order) :-0.3039559E-05  (-0.2720844E-06)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6924146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.935606      0.000000     -0.885458 electrons x Angstroem
 Tr[quadrupol]     -1063.024024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128647 eV
 added-field ion interaction         23.144000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61200E-03    rms(broyden)= 0.61192E-03
  rms(prec ) = 0.74356E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9082
  1.4755  1.2665  1.2665  0.1586  0.6412  0.6412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.95487869
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.77684059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81240508
  PAW double counting   =     14411.16217770   -14444.38436785
  entropy T*S    EENTRO =        -0.00404342
  eigenvalues    EBANDS =     -1991.94733281
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49434987 eV

  energy without entropy =     -316.49030645  energy(sigma->0) =     -316.49232816


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




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      1.0370: real time      1.0434
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     27.6466: real time     27.8829
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7830: real time      2.8030
    MIXING:  cpu time      0.0403: real time      0.0405
    --------------------------------------------
      LOOP:  cpu time     31.5120: real time     31.7751

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) : 0.1111727E-04  (-0.7553821E-07)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6926066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.935484      0.000000     -0.885343 electrons x Angstroem
 Tr[quadrupol]     -1063.023358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128614 eV
 added-field ion interaction         23.140994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82025E-03    rms(broyden)= 0.82025E-03
  rms(prec ) = 0.10807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0294
  1.8746  1.8746  0.1586  1.2197  0.8021  0.8021  0.4741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.95190612
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.77841947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81264036
  PAW double counting   =     14411.20893602   -14444.43113378
  entropy T*S    EENTRO =        -0.00407194
  eigenvalues    EBANDS =     -1991.94296937
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49433875 eV

  energy without entropy =     -316.49026680  energy(sigma->0) =     -316.49230278


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




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      1.0349: real time      1.0428
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     29.3872: real time     29.6354
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.4273: real time     30.6835

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) : 0.7207891E-06  (-0.1329808E-06)
 number of electron     160.0000003 magnetization 
 augmentation part        4.6926066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.935482      0.000000     -0.885341 electrons x Angstroem
 Tr[quadrupol]     -1063.023329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128613 eV
 added-field ion interaction         23.140931 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.95184340
  Ewald energy   TEWEN  =    177126.64852240
  -Hartree energ DENC   =   -182861.78463438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.81298910
  PAW double counting   =     14411.28047565   -14444.50264632
  entropy T*S    EENTRO =        -0.00405222
  eigenvalues    EBANDS =     -1991.93708659
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.49433803 eV

  energy without entropy =     -316.49028581  energy(sigma->0) =     -316.49231192


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




 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 -63.2671       2 -61.1755       3 -62.1421       4 -60.2122       5 -59.2483
       6 -59.2483       7 -58.2850       8 -60.2122       9 -58.2850      10 -57.3250
      11 -62.1421      12 -61.1755      13 -56.4460      14 -57.3250      15 -56.4460
      16 -63.2671      17 -41.2334      18 -47.3907      19 -44.1224      20 -43.1585
      21 -40.2421      22 -47.3907      23 -45.0854      24 -43.1585      25 -42.1949
      26 -46.0579      27 -45.0854      28 -44.1224      29 -41.2334      30 -40.2421
      31 -46.0579      32 -42.1949      33 -75.7251      34 -75.7251      35 -74.7594
      36 -72.8323      37 -73.7961      38 -73.7961      39 -76.7494      40 -72.8323
      41 -71.8690      42 -71.8690      43 -70.9110      44 -70.9110      45 -70.0395
      46 -70.0395      47 -74.7594      48 -76.7494
 
 
 
 E-fermi :  -4.6223     XC(G=0):  -2.9645     alpha+bet : -1.7835

 Fermi energy:        -4.6222714477

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9847      2.00000
      2     -25.8509      2.00000
      3     -24.9321      2.00000
      4     -24.8009      2.00000
      5     -23.9662      2.00000
      6     -23.8352      2.00000
      7     -23.0028      2.00000
      8     -22.8719      2.00000
      9     -22.0390      2.00000
     10     -21.9081      2.00000
     11     -21.0757      2.00000
     12     -20.9448      2.00000
     13     -20.1150      2.00000
     14     -19.9841      2.00000
     15     -19.2099      2.00000
     16     -19.0955      2.00000
     17     -17.6335      2.00000
     18     -17.6196      2.00000
     19     -16.5791      2.00000
     20     -16.5294      2.00000
     21     -15.6064      2.00000
     22     -15.5561      2.00000
     23     -14.6430      2.00000
     24     -14.5927      2.00000
     25     -13.6792      2.00000
     26     -13.6289      2.00000
     27     -12.7157      2.00000
     28     -12.6654      2.00000
     29     -12.4366      2.00000
     30     -12.2525      2.00000
     31     -12.2305      2.00000
     32     -12.0315      2.00000
     33     -11.7529      2.00000
     34     -11.7022      2.00000
     35     -11.6719      2.00000
     36     -11.5711      2.00000
     37     -11.3475      2.00000
     38     -11.1634      2.00000
     39     -11.1528      2.00000
     40     -10.9492      2.00000
     41     -10.7451      2.00000
     42     -10.6725      2.00000
     43     -10.5788      2.00000
     44     -10.4935      2.00000
     45     -10.3757      2.00000
     46     -10.1940      2.00000
     47     -10.1821      2.00000
     48      -9.9774      2.00000
     49      -9.6103      2.00000
     50      -9.5262      2.00000
     51      -9.4121      2.00000
     52      -9.2304      2.00000
     53      -9.2186      2.00000
     54      -9.0139      2.00000
     55      -8.6469      2.00000
     56      -8.5628      2.00000
     57      -8.4484      2.00000
     58      -8.2667      2.00000
     59      -8.2548      2.00000
     60      -8.0501      2.00000
     61      -7.6831      2.00000
     62      -7.5990      2.00000
     63      -7.4835      2.00000
     64      -7.3031      2.00000
     65      -7.2914      2.00000
     66      -7.0863      2.00000
     67      -6.7197      2.00000
     68      -6.6357      2.00000
     69      -6.4883      2.00000
     70      -6.3262      2.00000
     71      -6.3201      2.00000
     72      -6.1116      2.00000
     73      -5.7550      2.00000
     74      -5.6734      2.00000
     75      -5.3057      2.00000
     76      -5.2378      2.00000
     77      -5.0988      2.00000
     78      -4.7717      2.00000
     79      -4.7624      2.00000
     80      -4.7041      2.00000
     81      -4.6410      1.81398
     82      -4.3340      0.00000
     83      -4.1160      0.00000
     84      -3.9391      0.00000
     85      -3.5816      0.00000
     86      -3.5528      0.00000
     87      -3.1777      0.00000
     88      -3.0401      0.00000
     89      -3.0354      0.00000
     90      -2.7945      0.00000
     91      -2.6392      0.00000
     92      -2.2885      0.00000
     93      -2.1783      0.00000
     94      -2.0974      0.00000
     95      -2.0682      0.00000
     96      -1.9635      0.00000
     97      -1.6998      0.00000
     98      -1.2747      0.00000
     99      -1.2313      0.00000
    100      -1.1549      0.00000
    101      -1.1049      0.00000
    102      -0.7310      0.00000
    103      -0.7278      0.00000
    104      -0.3069      0.00000
    105      -0.2546      0.00000
    106      -0.1694      0.00000
    107      -0.1411      0.00000
    108      -0.0823      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9719      2.00000
      2     -25.8637      2.00000
      3     -24.9197      2.00000
      4     -24.8136      2.00000
      5     -23.9538      2.00000
      6     -23.8479      2.00000
      7     -22.9905      2.00000
      8     -22.8846      2.00000
      9     -22.0266      2.00000
     10     -21.9207      2.00000
     11     -21.0633      2.00000
     12     -20.9574      2.00000
     13     -20.1027      2.00000
     14     -19.9968      2.00000
     15     -19.1992      2.00000
     16     -19.1066      2.00000
     17     -17.6336      2.00000
     18     -17.6220      2.00000
     19     -16.5743      2.00000
     20     -16.5341      2.00000
     21     -15.6019      2.00000
     22     -15.5608      2.00000
     23     -14.6384      2.00000
     24     -14.5974      2.00000
     25     -13.6747      2.00000
     26     -13.6336      2.00000
     27     -12.7111      2.00000
     28     -12.6701      2.00000
     29     -12.4391      2.00000
     30     -12.2692      2.00000
     31     -12.1944      2.00000
     32     -11.9848      2.00000
     33     -11.7483      2.00000
     34     -11.7069      2.00000
     35     -11.6979      2.00000
     36     -11.6444      2.00000
     37     -11.3353      2.00000
     38     -11.1811      2.00000
     39     -11.0965      2.00000
     40     -10.9140      2.00000
     41     -10.7373      2.00000
     42     -10.6777      2.00000
     43     -10.6202      2.00000
     44     -10.5644      2.00000
     45     -10.3620      2.00000
     46     -10.2109      2.00000
     47     -10.1262      2.00000
     48      -9.9435      2.00000
     49      -9.6511      2.00000
     50      -9.5968      2.00000
     51      -9.3983      2.00000
     52      -9.2473      2.00000
     53      -9.1626      2.00000
     54      -8.9800      2.00000
     55      -8.6877      2.00000
     56      -8.6334      2.00000
     57      -8.4346      2.00000
     58      -8.2836      2.00000
     59      -8.1988      2.00000
     60      -8.0162      2.00000
     61      -7.7239      2.00000
     62      -7.6696      2.00000
     63      -7.4698      2.00000
     64      -7.3199      2.00000
     65      -7.2355      2.00000
     66      -7.0525      2.00000
     67      -6.7605      2.00000
     68      -6.7063      2.00000
     69      -6.4755      2.00000
     70      -6.3373      2.00000
     71      -6.2706      2.00000
     72      -6.0789      2.00000
     73      -5.7951      2.00000
     74      -5.7438      2.00000
     75      -5.2812      2.00000
     76      -5.1865      2.00000
     77      -5.1055      2.00000
     78      -4.7594      2.00000
     79      -4.7184      2.00000
     80      -4.7047      2.00000
     81      -4.6429      1.85593
     82      -4.2586      0.00000
     83      -4.0336      0.00000
     84      -3.7737      0.00000
     85      -3.6038      0.00000
     86      -3.3771      0.00000
     87      -3.0619      0.00000
     88      -2.9420      0.00000
     89      -2.8950      0.00000
     90      -2.7881      0.00000
     91      -2.4923      0.00000
     92      -2.3366      0.00000
     93      -2.3303      0.00000
     94      -2.0913      0.00000
     95      -1.9735      0.00000
     96      -1.8456      0.00000
     97      -1.6884      0.00000
     98      -1.3319      0.00000
     99      -1.1554      0.00000
    100      -1.1041      0.00000
    101      -1.0102      0.00000
    102      -0.8636      0.00000
    103      -0.7341      0.00000
    104      -0.7165      0.00000
    105      -0.6256      0.00000
    106      -0.3654      0.00000
    107      -0.2098      0.00000
    108      -0.1678      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9385      2.00000
      2     -25.8972      2.00000
      3     -24.8871      2.00000
      4     -24.8466      2.00000
      5     -23.9213      2.00000
      6     -23.8808      2.00000
      7     -22.9580      2.00000
      8     -22.9175      2.00000
      9     -21.9941      2.00000
     10     -21.9537      2.00000
     11     -21.0308      2.00000
     12     -20.9904      2.00000
     13     -20.0702      2.00000
     14     -20.0297      2.00000
     15     -19.1709      2.00000
     16     -19.1356      2.00000
     17     -17.6321      2.00000
     18     -17.6275      2.00000
     19     -16.5617      2.00000
     20     -16.5463      2.00000
     21     -15.5895      2.00000
     22     -15.5736      2.00000
     23     -14.6260      2.00000
     24     -14.6101      2.00000
     25     -13.6623      2.00000
     26     -13.6464      2.00000
     27     -12.6988      2.00000
     28     -12.6829      2.00000
     29     -12.4192      2.00000
     30     -12.3527      2.00000
     31     -12.0361      2.00000
     32     -11.8780      2.00000
     33     -11.8268      2.00000
     34     -11.7705      2.00000
     35     -11.7357      2.00000
     36     -11.7196      2.00000
     37     -11.2960      2.00000
     38     -11.2339      2.00000
     39     -10.9434      2.00000
     40     -10.8249      2.00000
     41     -10.7410      2.00000
     42     -10.7172      2.00000
     43     -10.7164      2.00000
     44     -10.6939      2.00000
     45     -10.3198      2.00000
     46     -10.2594      2.00000
     47      -9.9739      2.00000
     48      -9.8567      2.00000
     49      -9.7725      2.00000
     50      -9.7479      2.00000
     51      -9.3560      2.00000
     52      -9.2957      2.00000
     53      -9.0105      2.00000
     54      -8.8933      2.00000
     55      -8.8091      2.00000
     56      -8.7845      2.00000
     57      -8.3923      2.00000
     58      -8.3320      2.00000
     59      -8.0467      2.00000
     60      -7.9295      2.00000
     61      -7.8453      2.00000
     62      -7.8207      2.00000
     63      -7.4278      2.00000
     64      -7.3680      2.00000
     65      -7.0833      2.00000
     66      -6.9659      2.00000
     67      -6.8820      2.00000
     68      -6.8573      2.00000
     69      -6.4372      2.00000
     70      -6.3829      2.00000
     71      -6.1192      2.00000
     72      -5.9952      2.00000
     73      -5.9187      2.00000
     74      -5.8897      2.00000
     75      -5.2177      2.00000
     76      -5.1455      2.00000
     77      -5.0473      2.00000
     78      -4.8639      2.00000
     79      -4.7523      2.00000
     80      -4.7404      2.00000
     81      -4.3438      0.00000
     82      -4.1669      0.00000
     83      -3.8508      0.00000
     84      -3.6882      0.00000
     85      -3.3651      0.00000
     86      -2.9812      0.00000
     87      -2.8799      0.00000
     88      -2.8457      0.00000
     89      -2.7186      0.00000
     90      -2.6475      0.00000
     91      -2.4865      0.00000
     92      -2.4503      0.00000
     93      -2.0710      0.00000
     94      -1.9732      0.00000
     95      -1.8892      0.00000
     96      -1.8062      0.00000
     97      -1.7450      0.00000
     98      -1.6926      0.00000
     99      -1.5049      0.00000
    100      -1.5001      0.00000
    101      -1.3353      0.00000
    102      -0.9294      0.00000
    103      -0.8474      0.00000
    104      -0.8058      0.00000
    105      -0.7813      0.00000
    106      -0.7742      0.00000
    107      -0.5355      0.00000
    108      -0.2001      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9701      2.00000
      2     -25.8618      2.00000
      3     -24.9181      2.00000
      4     -24.8119      2.00000
      5     -23.9522      2.00000
      6     -23.8462      2.00000
      7     -22.9889      2.00000
      8     -22.8829      2.00000
      9     -22.0251      2.00000
     10     -21.9191      2.00000
     11     -21.0617      2.00000
     12     -20.9557      2.00000
     13     -20.1011      2.00000
     14     -19.9951      2.00000
     15     -19.1981      2.00000
     16     -19.1056      2.00000
     17     -17.6262      2.00000
     18     -17.6154      2.00000
     19     -16.5725      2.00000
     20     -16.5314      2.00000
     21     -15.6000      2.00000
     22     -15.5588      2.00000
     23     -14.6366      2.00000
     24     -14.5953      2.00000
     25     -13.6729      2.00000
     26     -13.6316      2.00000
     27     -12.7093      2.00000
     28     -12.6681      2.00000
     29     -12.4841      2.00000
     30     -12.2803      2.00000
     31     -12.1687      2.00000
     32     -12.0245      2.00000
     33     -11.7466      2.00000
     34     -11.7462      2.00000
     35     -11.7050      2.00000
     36     -11.6412      2.00000
     37     -11.3447      2.00000
     38     -11.1879      2.00000
     39     -11.0948      2.00000
     40     -10.9456      2.00000
     41     -10.7382      2.00000
     42     -10.6791      2.00000
     43     -10.6499      2.00000
     44     -10.5653      2.00000
     45     -10.3640      2.00000
     46     -10.2164      2.00000
     47     -10.1250      2.00000
     48      -9.9759      2.00000
     49      -9.6802      2.00000
     50      -9.5974      2.00000
     51      -9.3998      2.00000
     52      -9.2527      2.00000
     53      -9.1614      2.00000
     54      -9.0125      2.00000
     55      -8.7168      2.00000
     56      -8.6340      2.00000
     57      -8.4361      2.00000
     58      -8.2890      2.00000
     59      -8.1976      2.00000
     60      -8.0487      2.00000
     61      -7.7530      2.00000
     62      -7.6702      2.00000
     63      -7.4712      2.00000
     64      -7.3253      2.00000
     65      -7.2343      2.00000
     66      -7.0848      2.00000
     67      -6.7896      2.00000
     68      -6.7065      2.00000
     69      -6.4765      2.00000
     70      -6.3417      2.00000
     71      -6.2690      2.00000
     72      -6.1090      2.00000
     73      -5.8245      2.00000
     74      -5.7415      2.00000
     75      -5.3022      2.00000
     76      -5.1667      2.00000
     77      -5.1146      2.00000
     78      -4.7762      2.00000
     79      -4.7614      2.00000
     80      -4.6520      1.96430
     81      -4.6365      1.68565
     82      -4.2175      0.00000
     83      -4.1314      0.00000
     84      -3.7550      0.00000
     85      -3.7028      0.00000
     86      -3.2871      0.00000
     87      -3.0638      0.00000
     88      -2.9787      0.00000
     89      -2.8086      0.00000
     90      -2.7202      0.00000
     91      -2.4338      0.00000
     92      -2.3778      0.00000
     93      -2.1055      0.00000
     94      -2.0941      0.00000
     95      -2.0047      0.00000
     96      -1.7064      0.00000
     97      -1.6807      0.00000
     98      -1.4144      0.00000
     99      -1.1499      0.00000
    100      -1.0455      0.00000
    101      -0.9031      0.00000
    102      -0.7127      0.00000
    103      -0.6825      0.00000
    104      -0.4511      0.00000
    105      -0.2159      0.00000
    106      -0.1822      0.00000
    107      -0.0797      0.00000
    108       0.0395      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9597      2.00000
      2     -25.8720      2.00000
      3     -24.9080      2.00000
      4     -24.8220      2.00000
      5     -23.9421      2.00000
      6     -23.8563      2.00000
      7     -22.9788      2.00000
      8     -22.8930      2.00000
      9     -22.0149      2.00000
     10     -21.9292      2.00000
     11     -21.0516      2.00000
     12     -20.9659      2.00000
     13     -20.0910      2.00000
     14     -20.0052      2.00000
     15     -19.1894      2.00000
     16     -19.1145      2.00000
     17     -17.6285      2.00000
     18     -17.6193      2.00000
     19     -16.5689      2.00000
     20     -16.5358      2.00000
     21     -15.5966      2.00000
     22     -15.5628      2.00000
     23     -14.6332      2.00000
     24     -14.5994      2.00000
     25     -13.6694      2.00000
     26     -13.6356      2.00000
     27     -12.7059      2.00000
     28     -12.6721      2.00000
     29     -12.4506      2.00000
     30     -12.3104      2.00000
     31     -12.2335      2.00000
     32     -11.9011      2.00000
     33     -11.8682      2.00000
     34     -11.7430      2.00000
     35     -11.7090      2.00000
     36     -11.5863      2.00000
     37     -11.3346      2.00000
     38     -11.2055      2.00000
     39     -11.1150      2.00000
     40     -10.8436      2.00000
     41     -10.7875      2.00000
     42     -10.7308      2.00000
     43     -10.6820      2.00000
     44     -10.5069      2.00000
     45     -10.3603      2.00000
     46     -10.2324      2.00000
     47     -10.1393      2.00000
     48      -9.8756      2.00000
     49      -9.8171      2.00000
     50      -9.5393      2.00000
     51      -9.3965      2.00000
     52      -9.2687      2.00000
     53      -9.1755      2.00000
     54      -8.9122      2.00000
     55      -8.8536      2.00000
     56      -8.5760      2.00000
     57      -8.4328      2.00000
     58      -8.3050      2.00000
     59      -8.2117      2.00000
     60      -7.9484      2.00000
     61      -7.8898      2.00000
     62      -7.6122      2.00000
     63      -7.4681      2.00000
     64      -7.3412      2.00000
     65      -7.2483      2.00000
     66      -6.9846      2.00000
     67      -6.9263      2.00000
     68      -6.6487      2.00000
     69      -6.4775      2.00000
     70      -6.3581      2.00000
     71      -6.2757      2.00000
     72      -6.0138      2.00000
     73      -5.9595      2.00000
     74      -5.6848      2.00000
     75      -5.3284      2.00000
     76      -5.1430      2.00000
     77      -5.0861      2.00000
     78      -4.8246      2.00000
     79      -4.7517      2.00000
     80      -4.6393      1.77019
     81      -4.5695      0.00019
     82      -4.1690      0.00000
     83      -4.0905      0.00000
     84      -3.8150      0.00000
     85      -3.5308      0.00000
     86      -3.1198      0.00000
     87      -3.1025      0.00000
     88      -2.8022      0.00000
     89      -2.7312      0.00000
     90      -2.6454      0.00000
     91      -2.5065      0.00000
     92      -2.2320      0.00000
     93      -2.2014      0.00000
     94      -2.1545      0.00000
     95      -1.8306      0.00000
     96      -1.7271      0.00000
     97      -1.5884      0.00000
     98      -1.4390      0.00000
     99      -1.1982      0.00000
    100      -0.9091      0.00000
    101      -0.8584      0.00000
    102      -0.7636      0.00000
    103      -0.6717      0.00000
    104      -0.4709      0.00000
    105      -0.4627      0.00000
    106      -0.4619      0.00000
    107      -0.2332      0.00000
    108      -0.0234      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9324      2.00000
      2     -25.8989      2.00000
      3     -24.8814      2.00000
      4     -24.8486      2.00000
      5     -23.9156      2.00000
      6     -23.8829      2.00000
      7     -22.9523      2.00000
      8     -22.9196      2.00000
      9     -21.9885      2.00000
     10     -21.9557      2.00000
     11     -21.0251      2.00000
     12     -20.9924      2.00000
     13     -20.0645      2.00000
     14     -20.0317      2.00000
     15     -19.1665      2.00000
     16     -19.1379      2.00000
     17     -17.6308      2.00000
     18     -17.6270      2.00000
     19     -16.5592      2.00000
     20     -16.5467      2.00000
     21     -15.5868      2.00000
     22     -15.5737      2.00000
     23     -14.6233      2.00000
     24     -14.6102      2.00000
     25     -13.6595      2.00000
     26     -13.6464      2.00000
     27     -12.6961      2.00000
     28     -12.6829      2.00000
     29     -12.4106      2.00000
     30     -12.3714      2.00000
     31     -12.1978      2.00000
     32     -12.0432      2.00000
     33     -11.7329      2.00000
     34     -11.7280      2.00000
     35     -11.7196      2.00000
     36     -11.6064      2.00000
     37     -11.3065      2.00000
     38     -11.2540      2.00000
     39     -11.0733      2.00000
     40     -10.9573      2.00000
     41     -10.7123      2.00000
     42     -10.6931      2.00000
     43     -10.6735      2.00000
     44     -10.5396      2.00000
     45     -10.3328      2.00000
     46     -10.2773      2.00000
     47     -10.0980      2.00000
     48      -9.9863      2.00000
     49      -9.7062      2.00000
     50      -9.5724      2.00000
     51      -9.3691      2.00000
     52      -9.3134      2.00000
     53      -9.1342      2.00000
     54      -9.0227      2.00000
     55      -8.7429      2.00000
     56      -8.6090      2.00000
     57      -8.4054      2.00000
     58      -8.3497      2.00000
     59      -8.1704      2.00000
     60      -8.0590      2.00000
     61      -7.7790      2.00000
     62      -7.6452      2.00000
     63      -7.4411      2.00000
     64      -7.3858      2.00000
     65      -7.2069      2.00000
     66      -7.0955      2.00000
     67      -6.8154      2.00000
     68      -6.6818      2.00000
     69      -6.4554      2.00000
     70      -6.4019      2.00000
     71      -6.2319      2.00000
     72      -6.1248      2.00000
     73      -5.8484      2.00000
     74      -5.7176      2.00000
     75      -5.3118      2.00000
     76      -5.2291      2.00000
     77      -4.9635      2.00000
     78      -4.8835      2.00000
     79      -4.7193      2.00000
     80      -4.6663      1.99813
     81      -4.3908      0.00000
     82      -4.1914      0.00000
     83      -3.9554      0.00000
     84      -3.8805      0.00000
     85      -3.1861      0.00000
     86      -2.9858      0.00000
     87      -2.9076      0.00000
     88      -2.6545      0.00000
     89      -2.6005      0.00000
     90      -2.5822      0.00000
     91      -2.4473      0.00000
     92      -2.1860      0.00000
     93      -2.0764      0.00000
     94      -1.8928      0.00000
     95      -1.8005      0.00000
     96      -1.7070      0.00000
     97      -1.6083      0.00000
     98      -1.5291      0.00000
     99      -1.4530      0.00000
    100      -1.2406      0.00000
    101      -1.1132      0.00000
    102      -1.0773      0.00000
    103      -0.9285      0.00000
    104      -0.6457      0.00000
    105      -0.5967      0.00000
    106      -0.5577      0.00000
    107      -0.5068      0.00000
    108      -0.1495      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9337      2.00000
      2     -25.8922      2.00000
      3     -24.8828      2.00000
      4     -24.8422      2.00000
      5     -23.9171      2.00000
      6     -23.8765      2.00000
      7     -22.9538      2.00000
      8     -22.9132      2.00000
      9     -21.9899      2.00000
     10     -21.9494      2.00000
     11     -21.0266      2.00000
     12     -20.9861      2.00000
     13     -20.0659      2.00000
     14     -20.0254      2.00000
     15     -19.1682      2.00000
     16     -19.1328      2.00000
     17     -17.6135      2.00000
     18     -17.6096      2.00000
     19     -16.5564      2.00000
     20     -16.5402      2.00000
     21     -15.5845      2.00000
     22     -15.5684      2.00000
     23     -14.6211      2.00000
     24     -14.6050      2.00000
     25     -13.6574      2.00000
     26     -13.6412      2.00000
     27     -12.6939      2.00000
     28     -12.6777      2.00000
     29     -12.4882      2.00000
     30     -12.3963      2.00000
     31     -12.0268      2.00000
     32     -11.9711      2.00000
     33     -11.8960      2.00000
     34     -11.8073      2.00000
     35     -11.7312      2.00000
     36     -11.7149      2.00000
     37     -11.3114      2.00000
     38     -11.2488      2.00000
     39     -10.9645      2.00000
     40     -10.8844      2.00000
     41     -10.8091      2.00000
     42     -10.7276      2.00000
     43     -10.7199      2.00000
     44     -10.6971      2.00000
     45     -10.3289      2.00000
     46     -10.2731      2.00000
     47      -9.9944      2.00000
     48      -9.9142      2.00000
     49      -9.8367      2.00000
     50      -9.7593      2.00000
     51      -9.3647      2.00000
     52      -9.3093      2.00000
     53      -9.0310      2.00000
     54      -8.9507      2.00000
     55      -8.8731      2.00000
     56      -8.7958      2.00000
     57      -8.4011      2.00000
     58      -8.3456      2.00000
     59      -8.0672      2.00000
     60      -7.9869      2.00000
     61      -7.9093      2.00000
     62      -7.8320      2.00000
     63      -7.4364      2.00000
     64      -7.3815      2.00000
     65      -7.1038      2.00000
     66      -7.0230      2.00000
     67      -6.9460      2.00000
     68      -6.8681      2.00000
     69      -6.4447      2.00000
     70      -6.3950      2.00000
     71      -6.1377      2.00000
     72      -6.0489      2.00000
     73      -5.9800      2.00000
     74      -5.8980      2.00000
     75      -5.2455      2.00000
     76      -5.1674      2.00000
     77      -5.0424      2.00000
     78      -4.9086      2.00000
     79      -4.7467      2.00000
     80      -4.7021      2.00000
     81      -4.3622      0.00000
     82      -4.0765      0.00000
     83      -4.0357      0.00000
     84      -4.0216      0.00000
     85      -3.1648      0.00000
     86      -2.9270      0.00000
     87      -2.8042      0.00000
     88      -2.7247      0.00000
     89      -2.6273      0.00000
     90      -2.4891      0.00000
     91      -2.2477      0.00000
     92      -2.0577      0.00000
     93      -1.9764      0.00000
     94      -1.7983      0.00000
     95      -1.7895      0.00000
     96      -1.6476      0.00000
     97      -1.6126      0.00000
     98      -1.2692      0.00000
     99      -1.1540      0.00000
    100      -1.1064      0.00000
    101      -1.0131      0.00000
    102      -0.8408      0.00000
    103      -0.8130      0.00000
    104      -0.6851      0.00000
    105      -0.6670      0.00000
    106      -0.6380      0.00000
    107      -0.2338      0.00000
    108      -0.1004      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9294      2.00000
      2     -25.8959      2.00000
      3     -24.8788      2.00000
      4     -24.8459      2.00000
      5     -23.9130      2.00000
      6     -23.8802      2.00000
      7     -22.9497      2.00000
      8     -22.9169      2.00000
      9     -21.9859      2.00000
     10     -21.9531      2.00000
     11     -21.0225      2.00000
     12     -20.9897      2.00000
     13     -20.0618      2.00000
     14     -20.0291      2.00000
     15     -19.1648      2.00000
     16     -19.1362      2.00000
     17     -17.6193      2.00000
     18     -17.6160      2.00000
     19     -16.5559      2.00000
     20     -16.5429      2.00000
     21     -15.5837      2.00000
     22     -15.5705      2.00000
     23     -14.6203      2.00000
     24     -14.6070      2.00000
     25     -13.6565      2.00000
     26     -13.6433      2.00000
     27     -12.6930      2.00000
     28     -12.6798      2.00000
     29     -12.4628      2.00000
     30     -12.4038      2.00000
     31     -12.1998      2.00000
     32     -12.0680      2.00000
     33     -11.7684      2.00000
     34     -11.7301      2.00000
     35     -11.7167      2.00000
     36     -11.6422      2.00000
     37     -11.3103      2.00000
     38     -11.2599      2.00000
     39     -11.1027      2.00000
     40     -10.9869      2.00000
     41     -10.7140      2.00000
     42     -10.6993      2.00000
     43     -10.6950      2.00000
     44     -10.5627      2.00000
     45     -10.3309      2.00000
     46     -10.2816      2.00000
     47     -10.1296      2.00000
     48     -10.0149      2.00000
     49      -9.7307      2.00000
     50      -9.5947      2.00000
     51      -9.3667      2.00000
     52      -9.3175      2.00000
     53      -9.1659      2.00000
     54      -9.0512      2.00000
     55      -8.7672      2.00000
     56      -8.6313      2.00000
     57      -8.4030      2.00000
     58      -8.3539      2.00000
     59      -8.2021      2.00000
     60      -8.0875      2.00000
     61      -7.8034      2.00000
     62      -7.6675      2.00000
     63      -7.4386      2.00000
     64      -7.3898      2.00000
     65      -7.2386      2.00000
     66      -7.1240      2.00000
     67      -6.8395      2.00000
     68      -6.7037      2.00000
     69      -6.4522      2.00000
     70      -6.4053      2.00000
     71      -6.2618      2.00000
     72      -6.1521      2.00000
     73      -5.8711      2.00000
     74      -5.7370      2.00000
     75      -5.3178      2.00000
     76      -5.2371      2.00000
     77      -4.9741      2.00000
     78      -4.9054      2.00000
     79      -4.7137      2.00000
     80      -4.6532      1.97116
     81      -4.4470      0.00000
     82      -4.2244      0.00000
     83      -3.9813      0.00000
     84      -3.9551      0.00000
     85      -3.1246      0.00000
     86      -2.9783      0.00000
     87      -2.9245      0.00000
     88      -2.5756      0.00000
     89      -2.5748      0.00000
     90      -2.3135      0.00000
     91      -2.2003      0.00000
     92      -2.1201      0.00000
     93      -1.9346      0.00000
     94      -1.9006      0.00000
     95      -1.6483      0.00000
     96      -1.5361      0.00000
     97      -1.5115      0.00000
     98      -1.1803      0.00000
     99      -1.1574      0.00000
    100      -1.0035      0.00000
    101      -0.9809      0.00000
    102      -0.9717      0.00000
    103      -0.6819      0.00000
    104      -0.5542      0.00000
    105      -0.5050      0.00000
    106      -0.4988      0.00000
    107      -0.1929      0.00000
    108      -0.1091      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9185      2.00000
      2     -25.9057      2.00000
      3     -24.8683      2.00000
      4     -24.8557      2.00000
      5     -23.9025      2.00000
      6     -23.8900      2.00000
      7     -22.9392      2.00000
      8     -22.9267      2.00000
      9     -21.9754      2.00000
     10     -21.9629      2.00000
     11     -21.0121      2.00000
     12     -20.9996      2.00000
     13     -20.0514      2.00000
     14     -20.0389      2.00000
     15     -19.1559      2.00000
     16     -19.1450      2.00000
     17     -17.6282      2.00000
     18     -17.6268      2.00000
     19     -16.5536      2.00000
     20     -16.5488      2.00000
     21     -15.5807      2.00000
     22     -15.5755      2.00000
     23     -14.6172      2.00000
     24     -14.6120      2.00000
     25     -13.6534      2.00000
     26     -13.6482      2.00000
     27     -12.6899      2.00000
     28     -12.6847      2.00000
     29     -12.4234      2.00000
     30     -12.4187      2.00000
     31     -12.2866      2.00000
     32     -12.2183      2.00000
     33     -11.7265      2.00000
     34     -11.7213      2.00000
     35     -11.5915      2.00000
     36     -11.5401      2.00000
     37     -11.3193      2.00000
     38     -11.2972      2.00000
     39     -11.1555      2.00000
     40     -11.1182      2.00000
     41     -10.7018      2.00000
     42     -10.6942      2.00000
     43     -10.5248      2.00000
     44     -10.4684      2.00000
     45     -10.3442      2.00000
     46     -10.3182      2.00000
     47     -10.1775      2.00000
     48     -10.1440      2.00000
     49      -9.5575      2.00000
     50      -9.5013      2.00000
     51      -9.3802      2.00000
     52      -9.3539      2.00000
     53      -9.2135      2.00000
     54      -9.1802      2.00000
     55      -8.5941      2.00000
     56      -8.5380      2.00000
     57      -8.4165      2.00000
     58      -8.3902      2.00000
     59      -8.2497      2.00000
     60      -8.2164      2.00000
     61      -7.6303      2.00000
     62      -7.5742      2.00000
     63      -7.4525      2.00000
     64      -7.4264      2.00000
     65      -7.2860      2.00000
     66      -7.2528      2.00000
     67      -6.6662      2.00000
     68      -6.6102      2.00000
     69      -6.4754      2.00000
     70      -6.4482      2.00000
     71      -6.3002      2.00000
     72      -6.2709      2.00000
     73      -5.6991      2.00000
     74      -5.6447      2.00000
     75      -5.3797      2.00000
     76      -5.3453      2.00000
     77      -4.9132      2.00000
     78      -4.8987      2.00000
     79      -4.6396      1.77867
     80      -4.6068      0.27523
     81      -4.5287      0.00000
     82      -4.4416      0.00000
     83      -3.8964      0.00000
     84      -3.8846      0.00000
     85      -3.1964      0.00000
     86      -3.1156      0.00000
     87      -2.6841      0.00000
     88      -2.5424      0.00000
     89      -2.4517      0.00000
     90      -2.2298      0.00000
     91      -2.1717      0.00000
     92      -2.1085      0.00000
     93      -1.7871      0.00000
     94      -1.5488      0.00000
     95      -1.4976      0.00000
     96      -1.4825      0.00000
     97      -1.2065      0.00000
     98      -1.1678      0.00000
     99      -1.1313      0.00000
    100      -1.1221      0.00000
    101      -0.9046      0.00000
    102      -0.6749      0.00000
    103      -0.5921      0.00000
    104      -0.5674      0.00000
    105      -0.5152      0.00000
    106      -0.4540      0.00000
    107      -0.2804      0.00000
    108      -0.2396      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
 10.535  14.017   0.000  -0.001   0.002  -0.000   0.008  -0.011
 14.017  18.649   0.000  -0.002   0.003  -0.000   0.010  -0.015
  0.000   0.000  -4.606  -0.000   0.000   9.009   0.000  -0.000
 -0.001  -0.002  -0.000  -4.621   0.017   0.000   9.032  -0.027
  0.002   0.003   0.000   0.017  -4.623  -0.000  -0.027   9.034
 -0.000  -0.000   9.009   0.000  -0.000 -19.771  -0.000   0.000
  0.008   0.010   0.000   9.032  -0.027  -0.000 -19.806   0.041
 -0.011  -0.015  -0.000  -0.027   9.034   0.000   0.041 -19.808
 total augmentation occupancy for first ion, spin component:           1
  8.619  -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      2.7917: real time      2.8115
    FORLOC:  cpu time      0.2733: real time      0.2744
    FORNL :  cpu time      6.2230: real time      6.2848
    STRESS:  cpu time     28.3630: real time     28.5977
    FORCOR:  cpu time      1.1758: real time      1.1828
    FORHAR:  cpu time      0.5232: real time      0.5259
    MIXING:  cpu time      0.0411: real time      0.0413
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         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      0.2513: real time      0.2526

  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
  Hartree181282.64388180624.69408************     0.00000    -0.00000  -693.85462
  E(xc)    -613.64287  -625.72819  -615.01444     0.00000    -0.00000   -11.68758
  Local  ************************358615.86053    -0.00000     0.00000  2835.89078
  n-local  -267.42174  -220.99264  -262.75778    -0.37888    -0.44824    42.94222
  augment     8.82679     9.02884     8.82184    -0.00000    -0.00000     0.31971
  Kinetic  2545.07752  2795.46888  2571.23673     0.82063     1.96090   242.43634
  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       2.62012    -0.06007     2.26014     0.00000     0.00000    -2.78149
  in kB       2.35497    -0.05399     2.03143     0.00000     0.00000    -2.50002
  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 0.403E-12 -.128E+04   -.105E+03 -.123E-14 0.128E+04   0.335E+01 -.694E-18 -.242E+01   0.136E-03 -.599E-14 0.332E-03
   0.975E+02 -.560E-13 -.625E+03   -.102E+03 -.446E-15 0.629E+03   0.448E+01 0.938E-18 -.412E+01   -.106E-04 -.186E-13 -.318E-02
   0.975E+02 0.574E-12 -.956E+03   -.102E+03 -.314E-14 0.960E+03   0.446E+01 0.230E-18 -.409E+01   0.186E-04 0.770E-14 -.153E-03
   0.975E+02 0.405E-12 -.294E+03   -.102E+03 -.205E-14 0.298E+03   0.448E+01 0.756E-18 -.412E+01   0.305E-04 0.762E-14 -.601E-02
   0.975E+02 -.239E-13 0.371E+02   -.102E+03 -.204E-14 -.325E+02   0.448E+01 0.880E-18 -.412E+01   0.563E-04 -.109E-13 -.676E-02
   0.975E+02 0.341E-12 0.371E+02   -.102E+03 -.616E-15 -.325E+02   0.448E+01 -.995E-18 -.412E+01   0.563E-04 0.307E-14 -.676E-02
   0.975E+02 0.121E-12 0.368E+03   -.102E+03 -.165E-14 -.363E+03   0.448E+01 -.129E-17 -.412E+01   -.256E-04 0.644E-14 -.373E-02
   0.975E+02 0.131E-12 -.294E+03   -.102E+03 -.217E-14 0.298E+03   0.448E+01 -.773E-18 -.412E+01   0.305E-04 -.123E-13 -.601E-02
   0.975E+02 0.111E-11 0.368E+03   -.102E+03 -.221E-14 -.363E+03   0.448E+01 -.121E-17 -.412E+01   -.256E-04 -.926E-14 -.373E-02
   0.975E+02 -.180E-13 0.699E+03   -.102E+03 -.151E-14 -.694E+03   0.449E+01 -.196E-17 -.412E+01   0.228E-03 0.118E-13 0.450E-03
   0.975E+02 -.745E-14 -.956E+03   -.102E+03 -.301E-15 0.960E+03   0.446E+01 -.275E-19 -.409E+01   0.186E-04 -.687E-14 -.153E-03
   0.975E+02 -.158E-12 -.625E+03   -.102E+03 -.346E-14 0.629E+03   0.448E+01 -.978E-18 -.412E+01   -.106E-04 0.150E-14 -.318E-02
   0.972E+02 0.344E-12 0.103E+04   -.102E+03 -.158E-14 -.102E+04   0.400E+01 -.493E-17 -.410E+01   -.575E-03 -.381E-14 0.287E-02
   0.975E+02 0.387E-12 0.699E+03   -.102E+03 -.189E-14 -.694E+03   0.449E+01 -.244E-17 -.412E+01   0.228E-03 -.775E-14 0.450E-03
   0.972E+02 -.619E-13 0.103E+04   -.102E+03 -.196E-14 -.102E+04   0.400E+01 0.616E-17 -.410E+01   -.575E-03 0.756E-14 0.287E-02
   0.101E+03 0.796E-12 -.128E+04   -.105E+03 -.309E-14 0.128E+04   0.335E+01 0.217E-18 -.242E+01   0.136E-03 -.151E-13 0.332E-03
   0.238E+02 0.196E-12 0.154E+03   -.280E+02 0.116E-14 -.150E+03   0.438E+01 -.107E-18 -.411E+01   -.397E-04 -.354E-14 -.361E-04
   0.318E+02 -.239E-13 -.338E+03   -.356E+02 0.333E-15 0.342E+03   0.433E+01 -.673E-19 -.405E+01   0.328E-04 -.110E-14 0.650E-05
   0.238E+02 0.478E-13 -.943E+02   -.280E+02 0.114E-14 0.983E+02   0.438E+01 -.978E-19 -.411E+01   0.868E-05 0.503E-15 -.137E-02
   0.238E+02 0.000E+00 -.116E+02   -.280E+02 0.106E-14 0.156E+02   0.438E+01 -.504E-19 -.411E+01   0.367E-04 -.267E-14 -.176E-02
   0.239E+02 -.598E-14 0.236E+03   -.281E+02 0.995E-15 -.232E+03   0.439E+01 -.174E-18 -.411E+01   0.346E-04 -.102E-15 0.638E-03
   0.318E+02 0.598E-13 -.338E+03   -.356E+02 0.302E-15 0.342E+03   0.433E+01 -.581E-19 -.405E+01   0.328E-04 -.180E-14 0.650E-05
   0.238E+02 -.478E-13 -.177E+03   -.280E+02 0.106E-14 0.181E+03   0.438E+01 0.644E-19 -.411E+01   -.142E-04 -.362E-14 -.579E-03
   0.238E+02 0.672E-13 -.116E+02   -.280E+02 0.112E-14 0.156E+02   0.438E+01 -.302E-19 -.411E+01   0.367E-04 0.149E-14 -.176E-02
   0.238E+02 -.411E-13 0.712E+02   -.280E+02 0.974E-15 -.672E+02   0.438E+01 -.820E-19 -.411E+01   0.445E-04 0.439E-15 -.129E-02
   0.238E+02 0.299E-13 -.260E+03   -.279E+02 0.101E-14 0.264E+03   0.438E+01 -.419E-19 -.410E+01   -.447E-04 -.994E-15 0.143E-03
   0.238E+02 0.308E-12 -.177E+03   -.280E+02 0.105E-14 0.181E+03   0.438E+01 0.839E-19 -.411E+01   -.142E-04 0.120E-14 -.579E-03
   0.238E+02 0.896E-14 -.943E+02   -.280E+02 0.915E-15 0.983E+02   0.438E+01 -.820E-19 -.411E+01   0.868E-05 -.345E-14 -.137E-02
   0.238E+02 -.579E-14 0.154E+03   -.280E+02 0.105E-14 -.150E+03   0.438E+01 0.911E-19 -.411E+01   -.397E-04 0.252E-14 -.361E-04
   0.239E+02 -.388E-13 0.236E+03   -.281E+02 0.862E-15 -.232E+03   0.439E+01 -.115E-18 -.411E+01   0.346E-04 0.143E-14 0.638E-03
   0.238E+02 0.956E-13 -.260E+03   -.279E+02 0.875E-15 0.264E+03   0.438E+01 0.206E-19 -.410E+01   -.447E-04 0.406E-15 0.143E-03
   0.238E+02 -.754E-13 0.712E+02   -.280E+02 0.937E-15 -.672E+02   0.438E+01 0.606E-19 -.411E+01   0.445E-04 -.919E-15 -.129E-02
   -.102E+03 -.201E-13 -.870E+03   0.130E+03 -.103E-14 0.844E+03   -.274E+02 -.282E-17 0.266E+02   0.769E-04 -.460E-14 -.118E-02
   -.102E+03 0.403E-12 -.870E+03   0.130E+03 -.347E-14 0.844E+03   -.274E+02 -.343E-17 0.266E+02   0.769E-04 0.222E-13 -.118E-02
   -.102E+03 0.137E-11 -.457E+03   0.130E+03 0.234E-14 0.431E+03   -.275E+02 -.142E-18 0.266E+02   0.609E-04 0.589E-14 -.513E-02
   -.102E+03 0.157E-11 0.371E+03   0.130E+03 -.608E-15 -.397E+03   -.275E+02 -.279E-17 0.266E+02   0.119E-03 0.164E-13 -.797E-02
   -.102E+03 0.143E-12 -.428E+02   0.130E+03 0.518E-15 0.169E+02   -.275E+02 -.241E-17 0.266E+02   0.123E-03 0.324E-13 -.817E-02
   -.102E+03 -.419E-13 -.428E+02   0.130E+03 0.192E-14 0.169E+02   -.275E+02 -.304E-17 0.266E+02   0.123E-03 0.137E-14 -.817E-02
   -.102E+03 0.656E-13 -.128E+04   0.130E+03 0.294E-14 0.125E+04   -.271E+02 0.126E-17 0.270E+02   -.197E-03 0.977E-15 0.100E-02
   -.102E+03 0.122E-13 0.371E+03   0.130E+03 -.428E-15 -.397E+03   -.275E+02 -.286E-17 0.266E+02   0.119E-03 0.650E-14 -.797E-02
   -.102E+03 0.479E-12 0.785E+03   0.130E+03 0.223E-14 -.810E+03   -.275E+02 -.133E-17 0.266E+02   0.330E-04 -.997E-14 -.294E-02
   -.102E+03 -.214E-12 0.785E+03   0.130E+03 -.216E-15 -.810E+03   -.275E+02 -.152E-17 0.266E+02   0.330E-04 0.286E-13 -.294E-02
   -.102E+03 -.405E-12 0.120E+04   0.130E+03 0.194E-14 -.122E+04   -.275E+02 -.514E-18 0.266E+02   0.122E-03 0.151E-13 0.200E-02
   -.102E+03 0.139E-14 0.120E+04   0.130E+03 -.501E-15 -.122E+04   -.275E+02 0.142E-17 0.266E+02   0.122E-03 0.289E-13 0.200E-02
   -.110E+03 0.215E-12 0.159E+04   0.140E+03 0.455E-14 -.162E+04   -.287E+02 0.283E-17 0.294E+02   -.551E-03 -.356E-14 0.270E-02
   -.110E+03 -.288E-12 0.159E+04   0.140E+03 0.212E-14 -.162E+04   -.287E+02 -.824E-17 0.294E+02   -.551E-03 0.247E-13 0.270E-02
   -.102E+03 -.415E-13 -.457E+03   0.130E+03 0.338E-14 0.431E+03   -.275E+02 -.953E-18 0.266E+02   0.609E-04 -.164E-13 -.513E-02
   -.102E+03 0.593E-12 -.128E+04   0.130E+03 0.829E-15 0.125E+04   -.271E+02 -.999E-18 0.270E+02   -.197E-03 -.133E-13 0.100E-02
 -----------------------------------------------------------------------------------------------
   0.318E+03 0.870E-11 -.288E+03   0.455E-12 0.201E-14 0.159E-11   -.303E+03 -.322E-16 0.304E+03   -.591E-03 0.801E-13 -.802E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -45.80506      0.00000     43.34996        -0.931838      0.000000      0.742721
    -39.63697      0.00000     37.51247        -0.042388      0.000000      0.123841
    -39.79784      2.37830     40.43121        -0.061068     -0.000000      0.136798
    -33.62975      2.37830     34.59372        -0.042092      0.000000      0.123865
    -33.46887      0.00000     31.67498        -0.042272      0.000000      0.124192
    -30.54570      2.37830     31.67498        -0.042272      0.000000      0.124192
    -30.38483      0.00000     28.75623        -0.042156     -0.000000      0.124450
    -36.55292      0.00000     34.59372        -0.042092      0.000000      0.123865
    -27.46165      2.37830     28.75623        -0.042156     -0.000000      0.124450
    -27.30078      0.00000     25.83749        -0.049574      0.000000      0.130714
    -42.72101      0.00000     40.43121        -0.061068     -0.000000      0.136798
    -36.71379      2.37830     37.51247        -0.042388      0.000000      0.123841
    -21.29356      2.37830     22.91874        -0.918675      0.000000      0.901576
    -24.37761      2.37830     25.83749        -0.049574      0.000000      0.130714
    -24.21674      0.00000     22.91874        -0.918675      0.000000      0.901576
    -42.88188      2.37830     43.34996        -0.931838     -0.000000      0.742721
    -25.17104      2.37830     26.58839        -0.102426      0.000000     -0.437684
    -46.59849      0.00000     44.10086         0.198640     -0.000000     -0.563781
    -34.42317      2.37830     35.34462        -0.101934      0.000000     -0.438932
    -34.26230      0.00000     32.42588        -0.101909      0.000000     -0.438936
    -22.08699      2.37830     23.66965        -0.136196      0.000000     -0.470259
    -43.67531      2.37830     44.10086         0.198640      0.000000     -0.563781
    -40.43039      0.00000     38.26337        -0.101653      0.000000     -0.438862
    -31.33913      2.37830     32.42588        -0.101909     -0.000000     -0.438936
    -31.17826      0.00000     29.50714        -0.101988      0.000000     -0.438732
    -43.51444      0.00000     41.18211        -0.094520      0.000000     -0.442741
    -37.50722      2.37830     38.26337        -0.101653      0.000000     -0.438862
    -37.34635      0.00000     35.34462        -0.101934      0.000000     -0.438932
    -28.09421      0.00000     26.58839        -0.102426      0.000000     -0.437684
    -25.01016      0.00000     23.66965        -0.136196      0.000000     -0.470259
    -40.59127      2.37830     41.18211        -0.094520      0.000000     -0.442741
    -28.25508      2.37830     29.50714        -0.101988      0.000000     -0.438732
    -41.87856      0.00000     39.63391         0.157081      0.000000      0.304651
    -38.95538      2.37830     39.63391         0.157081      0.000000      0.304651
    -35.87134      2.37830     36.71517         0.144295      0.000000      0.314593
    -29.70324      2.37830     30.87768         0.144162     -0.000000      0.315089
    -32.78729      2.37830     33.79642         0.143843      0.000000      0.315103
    -35.71046      0.00000     33.79642         0.143843      0.000000      0.315103
    -44.96260      0.00000     42.55266         0.673257      0.000000     -0.060468
    -32.62642      0.00000     30.87768         0.144162     -0.000000      0.315089
    -26.61920      2.37830     27.95893         0.144366     -0.000000      0.315209
    -29.54237      0.00000     27.95893         0.144366     -0.000000      0.315209
    -23.53515      2.37830     25.04019         0.154386     -0.000000      0.312561
    -26.45833      0.00000     25.04019         0.154386     -0.000000      0.312561
    -20.45111      2.37830     22.12144         1.110660      0.000000     -0.554968
    -23.37428      0.00000     22.12144         1.110660      0.000000     -0.554968
    -38.79451      0.00000     36.71517         0.144295     -0.000000      0.314593
    -42.03943      2.37830     42.55266         0.673257     -0.000000     -0.060468
 -----------------------------------------------------------------------------------
    total drift:                               15.193724      0.000000     16.053899


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.54451096 eV

  energy  without entropy=     -319.54045873  energy(sigma->0) =     -319.54248484
 


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


    POTLOK:  cpu time      1.0426: real time      1.0483


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


 writing wavefunctions
     LOOP+:  cpu time    426.8063: real time    430.3262
    4ORBIT:  cpu time      0.0000: real time      0.0000

 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):      490.345
                            User time (sec):      445.525
                          System time (sec):       44.820
                         Elapsed time (sec):      494.895
  
                   Maximum memory used (kb):      817108.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       209001
                          Major page faults:          119
                 Voluntary context switches:         1426
